SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsrna_sedhuj-cdad7735/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsrna_sedhuj-cdad7735/inputs/seq.fa: 1 curr_seq: _UGAUCGCCAUCUUCGACGAGGACGGCGGCGGCACCGUGGACUUCCAGGAGUUCGUGGGCGGCCUGAGCGCCUUCAGCAGCAGGGGCGGCAGGGAGGAGAAGCUGAGGUUCGCCUUCAAGGUGUACGACAUGGACAGGGACGGCUACAUCAGCAACGGCGAGCUGUACCUGGUGCUGAAGAUGAUGGUGGGCAACAACCUGAAGGACACCCAGCUGCAGCAGAUCGUGGACAAGACCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAUCGCCAUCUUCGACGAGGACGGCGGCGGCACCGUGGACUUCCAGGAGUUCGUGGGCGGCCUGAGCGCCUUCAGCAGCAGGGGCGGCAGGGAGGAGAAGCUGAGGUUCGCCUUCAAGGUGUACGACAUGGACAGGGACGGCUACAUCAGCAACGGCGAGCUGUACCUGGUGCUGAAGAUGAUGGUGGGCAACAACCUGAAGGACACCCAGCUGCAGCAGAUCGUGGACAAGACCAUC 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 239 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: 1200 n_atoms_counter: 1200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((((...))))).))))(((((...(((..((((.(((.(((((.((....)))))))..((((((((.((((.(((((...........(((((.((..(((.((...((.((.....)).))...)).))).)).)))))........))))).)))).)))))))).((.((.....)).)).)))))))..)))...)))))........((((......))))._ nucl1: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 4, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 53, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 52, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 51, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 50, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 49, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 123, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 122, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 120, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 119, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 114, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 112, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 111, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 110, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 107, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 106, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 104, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 103, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 102, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 101, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 100, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 88, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 87, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 86, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 85, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 84, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 82, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 81, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 80, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 79, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 77, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 76, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 75, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 74, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 73, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 72, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 71, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 70, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 184, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 183, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 47, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 46, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 45, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 43, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 42, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 41, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 40, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 37, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 36, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 35, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 31, chain1: 0, <---> nucl2: 211, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 211 nucl1: 30, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 29, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 28, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 27, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 227, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 226, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 226, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 225, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 225, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 224, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 237 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 239.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsrna_sedhuj-cdad7735/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsrna_sedhuj-cdad7735/inputs/seq.fa: 1 curr_seq: _UGAUCGCCAUCUUCGACGAGGACGGCGGCGGCACCGUGGACUUCCAGGAGUUCGUGGGCGGCCUGAGCGCCUUCAGCAGCAGGGGCGGCAGGGAGGAGAAGCUGAGGUUCGCCUUCAAGGUGUACGACAUGGACAGGGACGGCUACAUCAGCAACGGCGAGCUGUACCUGGUGCUGAAGAUGAUGGUGGGCAACAACCUGAAGGACACCCAGCUGCAGCAGAUCGUGGACAAGACCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAUCGCCAUCUUCGACGAGGACGGCGGCGGCACCGUGGACUUCCAGGAGUUCGUGGGCGGCCUGAGCGCCUUCAGCAGCAGGGGCGGCAGGGAGGAGAAGCUGAGGUUCGCCUUCAAGGUGUACGACAUGGACAGGGACGGCUACAUCAGCAACGGCGAGCUGUACCUGGUGCUGAAGAUGAUGGUGGGCAACAACCUGAAGGACACCCAGCUGCAGCAGAUCGUGGACAAGACCAUC 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 239 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: 1200 n_atoms_counter: 1200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((((...))))).))))(((((...(((..((((.(((.(((((.((....)))))))..((((((((.((((.(((((...........(((((.((..(((.((...((.((.....)).))...)).))).)).)))))........))))).)))).)))))))).((.((.....)).)).)))))))..)))...)))))........((((......))))._ nucl1: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 4, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 53, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 52, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 51, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 50, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 49, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 123, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 122, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 120, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 119, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 114, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 112, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 111, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 110, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 107, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 106, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 104, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 103, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 102, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 101, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 100, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 88, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 87, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 86, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 85, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 84, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 82, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 81, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 80, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 79, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 77, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 76, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 75, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 74, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 73, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 72, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 71, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 70, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 184, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 183, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 47, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 46, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 45, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 43, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 42, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 41, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 40, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 37, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 36, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 35, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 31, chain1: 0, <---> nucl2: 211, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 211 nucl1: 30, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 29, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 28, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 27, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 227, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 226, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 226, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 225, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 225, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 224, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 237 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 239.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsrna_sedhuj-cdad7735/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsrna_sedhuj-cdad7735/inputs/seq.fa: 1 curr_seq: _UGAUCGCCAUCUUCGACGAGGACGGCGGCGGCACCGUGGACUUCCAGGAGUUCGUGGGCGGCCUGAGCGCCUUCAGCAGCAGGGGCGGCAGGGAGGAGAAGCUGAGGUUCGCCUUCAAGGUGUACGACAUGGACAGGGACGGCUACAUCAGCAACGGCGAGCUGUACCUGGUGCUGAAGAUGAUGGUGGGCAACAACCUGAAGGACACCCAGCUGCAGCAGAUCGUGGACAAGACCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAUCGCCAUCUUCGACGAGGACGGCGGCGGCACCGUGGACUUCCAGGAGUUCGUGGGCGGCCUGAGCGCCUUCAGCAGCAGGGGCGGCAGGGAGGAGAAGCUGAGGUUCGCCUUCAAGGUGUACGACAUGGACAGGGACGGCUACAUCAGCAACGGCGAGCUGUACCUGGUGCUGAAGAUGAUGGUGGGCAACAACCUGAAGGACACCCAGCUGCAGCAGAUCGUGGACAAGACCAUC 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 239 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: 1200 n_atoms_counter: 1200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((((...))))).))))(((((...(((..((((.(((.(((((.((....)))))))..((((((((.((((.(((((...........(((((.((..(((.((...((.((.....)).))...)).))).)).)))))........))))).)))).)))))))).((.((.....)).)).)))))))..)))...)))))........((((......))))._ nucl1: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 4, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 53, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 52, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 51, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 50, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 49, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 123, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 122, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 120, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 119, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 114, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 112, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 111, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 110, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 107, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 106, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 104, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 103, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 102, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 101, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 100, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 88, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 87, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 86, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 85, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 84, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 82, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 81, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 80, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 79, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 77, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 76, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 75, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 74, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 73, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 72, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 71, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 70, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 184, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 183, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 47, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 46, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 45, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 43, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 42, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 41, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 40, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 37, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 36, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 35, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 31, chain1: 0, <---> nucl2: 211, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 211 nucl1: 30, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 29, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 28, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 27, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 227, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 226, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 226, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 225, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 225, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 224, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 237 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 239.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsrna_sedhuj-cdad7735/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsrna_sedhuj-cdad7735/inputs/seq.fa: 1 curr_seq: _UGAUCGCCAUCUUCGACGAGGACGGCGGCGGCACCGUGGACUUCCAGGAGUUCGUGGGCGGCCUGAGCGCCUUCAGCAGCAGGGGCGGCAGGGAGGAGAAGCUGAGGUUCGCCUUCAAGGUGUACGACAUGGACAGGGACGGCUACAUCAGCAACGGCGAGCUGUACCUGGUGCUGAAGAUGAUGGUGGGCAACAACCUGAAGGACACCCAGCUGCAGCAGAUCGUGGACAAGACCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAUCGCCAUCUUCGACGAGGACGGCGGCGGCACCGUGGACUUCCAGGAGUUCGUGGGCGGCCUGAGCGCCUUCAGCAGCAGGGGCGGCAGGGAGGAGAAGCUGAGGUUCGCCUUCAAGGUGUACGACAUGGACAGGGACGGCUACAUCAGCAACGGCGAGCUGUACCUGGUGCUGAAGAUGAUGGUGGGCAACAACCUGAAGGACACCCAGCUGCAGCAGAUCGUGGACAAGACCAUC 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 239 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: 1200 n_atoms_counter: 1200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((((...))))).))))(((((...(((..((((.(((.(((((.((....)))))))..((((((((.((((.(((((...........(((((.((..(((.((...((.((.....)).))...)).))).)).)))))........))))).)))).)))))))).((.((.....)).)).)))))))..)))...)))))........((((......))))._ nucl1: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 4, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 53, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 52, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 51, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 50, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 49, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 123, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 122, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 120, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 119, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 114, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 112, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 111, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 110, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 107, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 106, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 104, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 103, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 102, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 101, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 100, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 88, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 87, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 86, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 85, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 84, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 82, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 81, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 80, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 79, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 77, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 76, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 75, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 74, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 73, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 72, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 71, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 70, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 184, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 183, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 47, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 46, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 45, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 43, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 42, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 41, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 40, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 37, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 36, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 35, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 31, chain1: 0, <---> nucl2: 211, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 211 nucl1: 30, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 29, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 28, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 27, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 227, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 226, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 226, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 225, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 225, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 224, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 237 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 239.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsrna_sedhuj-cdad7735/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsrna_sedhuj-cdad7735/inputs/seq.fa: 1 curr_seq: _UGAUCGCCAUCUUCGACGAGGACGGCGGCGGCACCGUGGACUUCCAGGAGUUCGUGGGCGGCCUGAGCGCCUUCAGCAGCAGGGGCGGCAGGGAGGAGAAGCUGAGGUUCGCCUUCAAGGUGUACGACAUGGACAGGGACGGCUACAUCAGCAACGGCGAGCUGUACCUGGUGCUGAAGAUGAUGGUGGGCAACAACCUGAAGGACACCCAGCUGCAGCAGAUCGUGGACAAGACCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAUCGCCAUCUUCGACGAGGACGGCGGCGGCACCGUGGACUUCCAGGAGUUCGUGGGCGGCCUGAGCGCCUUCAGCAGCAGGGGCGGCAGGGAGGAGAAGCUGAGGUUCGCCUUCAAGGUGUACGACAUGGACAGGGACGGCUACAUCAGCAACGGCGAGCUGUACCUGGUGCUGAAGAUGAUGGUGGGCAACAACCUGAAGGACACCCAGCUGCAGCAGAUCGUGGACAAGACCAUC 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 239 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: 1200 n_atoms_counter: 1200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((((...))))).))))(((((...(((..((((.(((.(((((.((....)))))))..((((((((.((((.(((((...........(((((.((..(((.((...((.((.....)).))...)).))).)).)))))........))))).)))).)))))))).((.((.....)).)).)))))))..)))...)))))........((((......))))._ nucl1: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 4, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 53, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 52, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 51, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 50, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 49, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 123, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 122, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 120, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 119, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 114, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 112, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 111, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 110, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 107, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 106, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 104, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 103, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 102, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 101, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 100, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 88, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 87, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 86, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 85, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 84, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 82, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 81, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 80, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 79, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 77, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 76, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 75, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 74, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 73, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 72, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 71, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 70, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 184, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 183, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 47, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 46, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 45, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 43, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 42, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 41, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 40, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 37, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 36, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 35, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 31, chain1: 0, <---> nucl2: 211, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 211 nucl1: 30, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 29, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 28, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 27, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 227, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 226, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 226, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 225, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 225, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 224, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 237 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 239.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsrna_sedhuj-cdad7735/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsrna_sedhuj-cdad7735/inputs/seq.fa: 1 curr_seq: _UGAUCGCCAUCUUCGACGAGGACGGCGGCGGCACCGUGGACUUCCAGGAGUUCGUGGGCGGCCUGAGCGCCUUCAGCAGCAGGGGCGGCAGGGAGGAGAAGCUGAGGUUCGCCUUCAAGGUGUACGACAUGGACAGGGACGGCUACAUCAGCAACGGCGAGCUGUACCUGGUGCUGAAGAUGAUGGUGGGCAACAACCUGAAGGACACCCAGCUGCAGCAGAUCGUGGACAAGACCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAUCGCCAUCUUCGACGAGGACGGCGGCGGCACCGUGGACUUCCAGGAGUUCGUGGGCGGCCUGAGCGCCUUCAGCAGCAGGGGCGGCAGGGAGGAGAAGCUGAGGUUCGCCUUCAAGGUGUACGACAUGGACAGGGACGGCUACAUCAGCAACGGCGAGCUGUACCUGGUGCUGAAGAUGAUGGUGGGCAACAACCUGAAGGACACCCAGCUGCAGCAGAUCGUGGACAAGACCAUC 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 239 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: 1200 n_atoms_counter: 1200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((((...))))).))))(((((...(((..((((.(((.(((((.((....)))))))..((((((((.((((.(((((...........(((((.((..(((.((...((.((.....)).))...)).))).)).)))))........))))).)))).)))))))).((.((.....)).)).)))))))..)))...)))))........((((......))))._ nucl1: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 4, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 53, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 52, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 51, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 50, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 49, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 123, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 122, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 120, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 119, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 114, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 112, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 111, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 110, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 107, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 106, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 104, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 103, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 102, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 101, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 100, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 88, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 87, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 86, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 85, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 84, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 82, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 81, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 80, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 79, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 77, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 76, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 75, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 74, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 73, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 72, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 71, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 70, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 184, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 183, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 47, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 46, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 45, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 43, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 42, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 41, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 40, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 37, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 36, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 35, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 31, chain1: 0, <---> nucl2: 211, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 211 nucl1: 30, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 29, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 28, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 27, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 227, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 226, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 226, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 225, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 225, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 224, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 237 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 239.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsrna_sedhuj-cdad7735/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsrna_sedhuj-cdad7735/inputs/seq.fa: 1 curr_seq: _UGAUCGCCAUCUUCGACGAGGACGGCGGCGGCACCGUGGACUUCCAGGAGUUCGUGGGCGGCCUGAGCGCCUUCAGCAGCAGGGGCGGCAGGGAGGAGAAGCUGAGGUUCGCCUUCAAGGUGUACGACAUGGACAGGGACGGCUACAUCAGCAACGGCGAGCUGUACCUGGUGCUGAAGAUGAUGGUGGGCAACAACCUGAAGGACACCCAGCUGCAGCAGAUCGUGGACAAGACCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAUCGCCAUCUUCGACGAGGACGGCGGCGGCACCGUGGACUUCCAGGAGUUCGUGGGCGGCCUGAGCGCCUUCAGCAGCAGGGGCGGCAGGGAGGAGAAGCUGAGGUUCGCCUUCAAGGUGUACGACAUGGACAGGGACGGCUACAUCAGCAACGGCGAGCUGUACCUGGUGCUGAAGAUGAUGGUGGGCAACAACCUGAAGGACACCCAGCUGCAGCAGAUCGUGGACAAGACCAUC 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 239 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: 1200 n_atoms_counter: 1200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((((...))))).))))(((((...(((..((((.(((.(((((.((....)))))))..((((((((.((((.(((((...........(((((.((..(((.((...((.((.....)).))...)).))).)).)))))........))))).)))).)))))))).((.((.....)).)).)))))))..)))...)))))........((((......))))._ nucl1: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 4, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 53, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 52, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 51, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 50, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 49, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 123, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 122, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 120, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 119, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 114, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 112, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 111, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 110, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 107, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 106, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 104, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 103, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 102, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 101, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 100, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 88, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 87, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 86, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 85, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 84, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 82, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 81, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 80, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 79, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 77, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 76, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 75, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 74, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 73, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 72, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 71, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 70, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 184, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 183, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 47, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 46, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 45, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 43, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 42, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 41, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 40, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 37, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 36, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 35, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 31, chain1: 0, <---> nucl2: 211, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 211 nucl1: 30, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 29, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 28, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 27, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 227, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 226, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 226, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 225, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 225, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 224, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 237 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 239.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsrna_sedhuj-cdad7735/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/dsrna_sedhuj-cdad7735/inputs/seq.fa: 1 curr_seq: _UGAUCGCCAUCUUCGACGAGGACGGCGGCGGCACCGUGGACUUCCAGGAGUUCGUGGGCGGCCUGAGCGCCUUCAGCAGCAGGGGCGGCAGGGAGGAGAAGCUGAGGUUCGCCUUCAAGGUGUACGACAUGGACAGGGACGGCUACAUCAGCAACGGCGAGCUGUACCUGGUGCUGAAGAUGAUGGUGGGCAACAACCUGAAGGACACCCAGCUGCAGCAGAUCGUGGACAAGACCAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGAUCGCCAUCUUCGACGAGGACGGCGGCGGCACCGUGGACUUCCAGGAGUUCGUGGGCGGCCUGAGCGCCUUCAGCAGCAGGGGCGGCAGGGAGGAGAAGCUGAGGUUCGCCUUCAAGGUGUACGACAUGGACAGGGACGGCUACAUCAGCAACGGCGAGCUGUACCUGGUGCUGAAGAUGAUGGUGGGCAACAACCUGAAGGACACCCAGCUGCAGCAGAUCGUGGACAAGACCAUC 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 239 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: 1200 n_atoms_counter: 1200 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _....((((.(((((...))))).))))(((((...(((..((((.(((.(((((.((....)))))))..((((((((.((((.(((((...........(((((.((..(((.((...((.((.....)).))...)).))).)).)))))........))))).)))).)))))))).((.((.....)).)).)))))))..)))...)))))........((((......))))._ nucl1: 13, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 12, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 11, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 10, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 9, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 7, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 6, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 5, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 4, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 56, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 55, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 53, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 52, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 51, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 50, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 49, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 123, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 122, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 120, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 119, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 115, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 114, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 112, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 111, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 110, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 107, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 106, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 104, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 103, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 102, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 101, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 100, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 88, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 87, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 86, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 85, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 84, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 82, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 81, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 80, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 79, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 77, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 76, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 75, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 74, chain1: 0, <---> nucl2: 174, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 174 nucl1: 73, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 72, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 71, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 70, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 184, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 184, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 183, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 183, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 181, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 181, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 180, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 180, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 47, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 46, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 45, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 43, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 42, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 41, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 40, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 37, chain1: 0, <---> nucl2: 205, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 205 nucl1: 36, chain1: 0, <---> nucl2: 206, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 206 nucl1: 35, chain1: 0, <---> nucl2: 207, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 207 nucl1: 31, chain1: 0, <---> nucl2: 211, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 211 nucl1: 30, chain1: 0, <---> nucl2: 212, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 212 nucl1: 29, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 28, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 27, chain1: 0, <---> nucl2: 215, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 215 nucl1: 227, chain1: 0, <---> nucl2: 234, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 227, chainIndex_2: 0, nuclIndex_2: 234 nucl1: 226, chain1: 0, <---> nucl2: 235, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 226, chainIndex_2: 0, nuclIndex_2: 235 nucl1: 225, chain1: 0, <---> nucl2: 236, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 225, chainIndex_2: 0, nuclIndex_2: 236 nucl1: 224, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 237 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 239.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 10600.588346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10600.588346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.846275 (E_RNA) where: Base-Base interactions energy: -28.688 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.000 local terms energy: -930.158397 where: bonds (distance) C4'-P energy: -232.207 bonds (distance) P-C4' energy: -214.716 flat angles C4'-P-C4' energy: -175.480 flat angles P-C4'-P energy: -200.730 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 11559.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: 10600.588346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10600.588346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.846275 (E_RNA) where: Base-Base interactions energy: -28.688 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.000 local terms energy: -930.158397 where: bonds (distance) C4'-P energy: -232.207 bonds (distance) P-C4' energy: -214.716 flat angles C4'-P-C4' energy: -175.480 flat angles P-C4'-P energy: -200.730 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 11559.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: 10600.588346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10600.588346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.846275 (E_RNA) where: Base-Base interactions energy: -28.688 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.000 local terms energy: -930.158397 where: bonds (distance) C4'-P energy: -232.207 bonds (distance) P-C4' energy: -214.716 flat angles C4'-P-C4' energy: -175.480 flat angles P-C4'-P energy: -200.730 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 11559.435 (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: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: 10600.588346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10600.588346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.846275 (E_RNA) where: Base-Base interactions energy: -28.688 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.000 local terms energy: -930.158397 where: bonds (distance) C4'-P energy: -232.207 bonds (distance) P-C4' energy: -214.716 flat angles C4'-P-C4' energy: -175.480 flat angles P-C4'-P energy: -200.730 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 11559.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: 10600.588346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10600.588346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.846275 (E_RNA) where: Base-Base interactions energy: -28.688 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.000 local terms energy: -930.158397 where: bonds (distance) C4'-P energy: -232.207 bonds (distance) P-C4' energy: -214.716 flat angles C4'-P-C4' energy: -175.480 flat angles P-C4'-P energy: -200.730 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 11559.435 (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: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: 10600.588346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10600.588346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.846275 (E_RNA) where: Base-Base interactions energy: -28.688 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.000 local terms energy: -930.158397 where: bonds (distance) C4'-P energy: -232.207 bonds (distance) P-C4' energy: -214.716 flat angles C4'-P-C4' energy: -175.480 flat angles P-C4'-P energy: -200.730 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 11559.435 (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: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: 10600.588346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10600.588346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.846275 (E_RNA) where: Base-Base interactions energy: -28.688 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.000 local terms energy: -930.158397 where: bonds (distance) C4'-P energy: -232.207 bonds (distance) P-C4' energy: -214.716 flat angles C4'-P-C4' energy: -175.480 flat angles P-C4'-P energy: -200.730 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 11559.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 10600.588346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 10600.588346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.846275 (E_RNA) where: Base-Base interactions energy: -28.688 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.000 local terms energy: -930.158397 where: bonds (distance) C4'-P energy: -232.207 bonds (distance) P-C4' energy: -214.716 flat angles C4'-P-C4' energy: -175.480 flat angles P-C4'-P energy: -200.730 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 11559.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: 7134.544610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7134.544610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.962303 (E_RNA) where: Base-Base interactions energy: -398.455 where: short stacking energy: -383.290 Base-Backbone interact. energy: -1.773 local terms energy: -576.734358 where: bonds (distance) C4'-P energy: -115.227 bonds (distance) P-C4' energy: -160.469 flat angles C4'-P-C4' energy: -129.136 flat angles P-C4'-P energy: -76.027 tors. eta vs tors. theta energy: -95.875 Dist. restrs. and SS energy: 8111.507 (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: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: 6036.461222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6036.461222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.699670 (E_RNA) where: Base-Base interactions energy: -373.540 where: short stacking energy: -370.358 Base-Backbone interact. energy: -0.781 local terms energy: -588.378323 where: bonds (distance) C4'-P energy: -149.973 bonds (distance) P-C4' energy: -142.548 flat angles C4'-P-C4' energy: -129.872 flat angles P-C4'-P energy: -78.123 tors. eta vs tors. theta energy: -87.862 Dist. restrs. and SS energy: 6999.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: 5493.035278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5493.035278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.444193 (E_RNA) where: Base-Base interactions energy: -349.061 where: short stacking energy: -334.394 Base-Backbone interact. energy: 0.673 local terms energy: -541.056658 where: bonds (distance) C4'-P energy: -133.930 bonds (distance) P-C4' energy: -150.789 flat angles C4'-P-C4' energy: -125.271 flat angles P-C4'-P energy: -59.255 tors. eta vs tors. theta energy: -71.811 Dist. restrs. and SS energy: 6382.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: 4803.551219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4803.551219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.021589 (E_RNA) where: Base-Base interactions energy: -259.077 where: short stacking energy: -239.906 Base-Backbone interact. energy: 0.376 local terms energy: -488.320511 where: bonds (distance) C4'-P energy: -124.411 bonds (distance) P-C4' energy: -142.710 flat angles C4'-P-C4' energy: -123.889 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: 5550.573 (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: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: 4864.629503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4864.629503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.938646 (E_RNA) where: Base-Base interactions energy: -261.573 where: short stacking energy: -245.997 Base-Backbone interact. energy: 1.546 local terms energy: -421.911649 where: bonds (distance) C4'-P energy: -127.558 bonds (distance) P-C4' energy: -126.056 flat angles C4'-P-C4' energy: -92.269 flat angles P-C4'-P energy: -43.813 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 5546.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: 4439.943014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4439.943014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.750763 (E_RNA) where: Base-Base interactions energy: -220.652 where: short stacking energy: -209.321 Base-Backbone interact. energy: 0.444 local terms energy: -431.542773 where: bonds (distance) C4'-P energy: -140.409 bonds (distance) P-C4' energy: -130.711 flat angles C4'-P-C4' energy: -89.547 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 5091.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: 4014.822842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 4014.822842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.780433 (E_RNA) where: Base-Base interactions energy: -265.615 where: short stacking energy: -251.355 Base-Backbone interact. energy: 7.605 local terms energy: -394.770635 where: bonds (distance) C4'-P energy: -92.829 bonds (distance) P-C4' energy: -129.456 flat angles C4'-P-C4' energy: -102.957 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 4667.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: 2745.621891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2745.621891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.878115 (E_RNA) where: Base-Base interactions energy: -156.402 where: short stacking energy: -144.256 Base-Backbone interact. energy: 0.563 local terms energy: -360.039215 where: bonds (distance) C4'-P energy: -127.740 bonds (distance) P-C4' energy: -134.377 flat angles C4'-P-C4' energy: -65.409 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: 13.101 Dist. restrs. and SS energy: 3261.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: 2494.896672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2494.896672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.536356 (E_RNA) where: Base-Base interactions energy: -454.930 where: short stacking energy: -418.355 Base-Backbone interact. energy: 0.209 local terms energy: -586.814773 where: bonds (distance) C4'-P energy: -149.121 bonds (distance) P-C4' energy: -142.770 flat angles C4'-P-C4' energy: -139.693 flat angles P-C4'-P energy: -69.770 tors. eta vs tors. theta energy: -85.460 Dist. restrs. and SS energy: 3536.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.964286 Total energy: 540.904778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 540.904778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.008546 (E_RNA) where: Base-Base interactions energy: -401.522 where: short stacking energy: -321.675 Base-Backbone interact. energy: 0.487 local terms energy: -542.973491 where: bonds (distance) C4'-P energy: -138.549 bonds (distance) P-C4' energy: -154.550 flat angles C4'-P-C4' energy: -112.026 flat angles P-C4'-P energy: -81.410 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: 1484.913 (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: 2 ===================================== Write number: 3 Temperature: 1.028571 Total energy: 676.620964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 676.620964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.667427 (E_RNA) where: Base-Base interactions energy: -388.670 where: short stacking energy: -315.946 Base-Backbone interact. energy: 1.721 local terms energy: -518.718525 where: bonds (distance) C4'-P energy: -122.150 bonds (distance) P-C4' energy: -147.181 flat angles C4'-P-C4' energy: -125.285 flat angles P-C4'-P energy: -70.704 tors. eta vs tors. theta energy: -53.399 Dist. restrs. and SS energy: 1582.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.092857 Total energy: 554.600646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 554.600646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.737215 (E_RNA) where: Base-Base interactions energy: -393.980 where: short stacking energy: -273.491 Base-Backbone interact. energy: -2.366 local terms energy: -496.391839 where: bonds (distance) C4'-P energy: -133.543 bonds (distance) P-C4' energy: -140.781 flat angles C4'-P-C4' energy: -105.208 flat angles P-C4'-P energy: -70.171 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 1447.338 (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: 5 ===================================== Write number: 3 Temperature: 1.157143 Total energy: 9.822258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 9.822258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.119428 (E_RNA) where: Base-Base interactions energy: -305.731 where: short stacking energy: -225.452 Base-Backbone interact. energy: 0.157 local terms energy: -442.544615 where: bonds (distance) C4'-P energy: -128.126 bonds (distance) P-C4' energy: -132.483 flat angles C4'-P-C4' energy: -84.083 flat angles P-C4'-P energy: -54.971 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 757.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.221429 Total energy: 308.995555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 308.995555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.609067 (E_RNA) where: Base-Base interactions energy: -354.465 where: short stacking energy: -239.825 Base-Backbone interact. energy: 3.528 local terms energy: -396.672932 where: bonds (distance) C4'-P energy: -118.021 bonds (distance) P-C4' energy: -109.393 flat angles C4'-P-C4' energy: -68.451 flat angles P-C4'-P energy: -57.481 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 1056.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.285714 Total energy: 317.336545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 317.336545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.678482 (E_RNA) where: Base-Base interactions energy: -350.670 where: short stacking energy: -235.317 Base-Backbone interact. energy: 5.456 local terms energy: -430.464791 where: bonds (distance) C4'-P energy: -116.696 bonds (distance) P-C4' energy: -136.126 flat angles C4'-P-C4' energy: -97.308 flat angles P-C4'-P energy: -44.602 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 1093.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -217.544236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.544236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.775230 (E_RNA) where: Base-Base interactions energy: -278.204 where: short stacking energy: -185.919 Base-Backbone interact. energy: -1.232 local terms energy: -356.338883 where: bonds (distance) C4'-P energy: -112.091 bonds (distance) P-C4' energy: -98.652 flat angles C4'-P-C4' energy: -92.600 flat angles P-C4'-P energy: -48.810 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 418.231 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -839.351826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.351826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.190386 (E_RNA) where: Base-Base interactions energy: -627.172 where: short stacking energy: -428.172 Base-Backbone interact. energy: -1.766 local terms energy: -577.252639 where: bonds (distance) C4'-P energy: -144.406 bonds (distance) P-C4' energy: -149.392 flat angles C4'-P-C4' energy: -135.064 flat angles P-C4'-P energy: -57.414 tors. eta vs tors. theta energy: -90.977 Dist. restrs. and SS energy: 366.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -640.705499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.705499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.514416 (E_RNA) where: Base-Base interactions energy: -520.393 where: short stacking energy: -360.678 Base-Backbone interact. energy: 2.520 local terms energy: -572.641507 where: bonds (distance) C4'-P energy: -141.535 bonds (distance) P-C4' energy: -130.498 flat angles C4'-P-C4' energy: -131.988 flat angles P-C4'-P energy: -85.444 tors. eta vs tors. theta energy: -83.176 Dist. restrs. and SS energy: 449.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -910.778441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.778441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.333729 (E_RNA) where: Base-Base interactions energy: -634.272 where: short stacking energy: -360.573 Base-Backbone interact. energy: -3.256 local terms energy: -556.805919 where: bonds (distance) C4'-P energy: -140.679 bonds (distance) P-C4' energy: -141.902 flat angles C4'-P-C4' energy: -132.669 flat angles P-C4'-P energy: -73.674 tors. eta vs tors. theta energy: -67.882 Dist. restrs. and SS energy: 283.555 (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: 2 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -700.315079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.315079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.413711 (E_RNA) where: Base-Base interactions energy: -559.733 where: short stacking energy: -318.976 Base-Backbone interact. energy: -2.618 local terms energy: -493.062224 where: bonds (distance) C4'-P energy: -119.221 bonds (distance) P-C4' energy: -140.621 flat angles C4'-P-C4' energy: -119.784 flat angles P-C4'-P energy: -61.998 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 355.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -796.844343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.844343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.707008 (E_RNA) where: Base-Base interactions energy: -496.534 where: short stacking energy: -289.565 Base-Backbone interact. energy: 1.080 local terms energy: -481.252965 where: bonds (distance) C4'-P energy: -127.670 bonds (distance) P-C4' energy: -132.632 flat angles C4'-P-C4' energy: -106.860 flat angles P-C4'-P energy: -58.479 tors. eta vs tors. theta energy: -55.611 Dist. restrs. and SS energy: 179.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -782.075811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.075811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.924084 (E_RNA) where: Base-Base interactions energy: -572.019 where: short stacking energy: -259.811 Base-Backbone interact. energy: 1.600 local terms energy: -432.505009 where: bonds (distance) C4'-P energy: -98.232 bonds (distance) P-C4' energy: -126.920 flat angles C4'-P-C4' energy: -118.732 flat angles P-C4'-P energy: -53.763 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 220.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -695.335825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.335825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.130640 (E_RNA) where: Base-Base interactions energy: -467.948 where: short stacking energy: -230.670 Base-Backbone interact. energy: -0.737 local terms energy: -427.445345 where: bonds (distance) C4'-P energy: -128.989 bonds (distance) P-C4' energy: -124.550 flat angles C4'-P-C4' energy: -73.818 flat angles P-C4'-P energy: -61.345 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 200.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -567.548886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.548886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.088426 (E_RNA) where: Base-Base interactions energy: -427.095 where: short stacking energy: -250.714 Base-Backbone interact. energy: -0.397 local terms energy: -393.596782 where: bonds (distance) C4'-P energy: -107.625 bonds (distance) P-C4' energy: -117.647 flat angles C4'-P-C4' energy: -84.308 flat angles P-C4'-P energy: -43.270 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 253.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1177.315896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.315896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.079213 (E_RNA) where: Base-Base interactions energy: -772.823 where: short stacking energy: -458.618 Base-Backbone interact. energy: -0.992 local terms energy: -605.264219 where: bonds (distance) C4'-P energy: -138.601 bonds (distance) P-C4' energy: -152.553 flat angles C4'-P-C4' energy: -131.386 flat angles P-C4'-P energy: -86.461 tors. eta vs tors. theta energy: -96.264 Dist. restrs. and SS energy: 201.763 (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: 4 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -1106.157758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.157758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.876898 (E_RNA) where: Base-Base interactions energy: -751.746 where: short stacking energy: -387.766 Base-Backbone interact. energy: -2.977 local terms energy: -577.154388 where: bonds (distance) C4'-P energy: -149.231 bonds (distance) P-C4' energy: -150.091 flat angles C4'-P-C4' energy: -137.587 flat angles P-C4'-P energy: -70.654 tors. eta vs tors. theta energy: -69.591 Dist. restrs. and SS energy: 225.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -982.560547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.560547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.401803 (E_RNA) where: Base-Base interactions energy: -662.513 where: short stacking energy: -365.826 Base-Backbone interact. energy: -1.742 local terms energy: -498.147420 where: bonds (distance) C4'-P energy: -137.664 bonds (distance) P-C4' energy: -135.517 flat angles C4'-P-C4' energy: -87.142 flat angles P-C4'-P energy: -66.198 tors. eta vs tors. theta energy: -71.627 Dist. restrs. and SS energy: 179.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -1027.804569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.804569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.084060 (E_RNA) where: Base-Base interactions energy: -618.047 where: short stacking energy: -316.420 Base-Backbone interact. energy: 1.264 local terms energy: -555.300763 where: bonds (distance) C4'-P energy: -147.480 bonds (distance) P-C4' energy: -156.483 flat angles C4'-P-C4' energy: -126.980 flat angles P-C4'-P energy: -64.997 tors. eta vs tors. theta energy: -59.361 Dist. restrs. and SS energy: 144.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -1001.177323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.177323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.220490 (E_RNA) where: Base-Base interactions energy: -674.265 where: short stacking energy: -354.091 Base-Backbone interact. energy: 5.959 local terms energy: -514.914749 where: bonds (distance) C4'-P energy: -139.027 bonds (distance) P-C4' energy: -128.019 flat angles C4'-P-C4' energy: -124.770 flat angles P-C4'-P energy: -62.982 tors. eta vs tors. theta energy: -60.117 Dist. restrs. and SS energy: 182.043 (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: 5 Temperature: 1.221429 Total energy: -924.001132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.001132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.565479 (E_RNA) where: Base-Base interactions energy: -616.272 where: short stacking energy: -293.179 Base-Backbone interact. energy: -3.832 local terms energy: -454.460958 where: bonds (distance) C4'-P energy: -122.229 bonds (distance) P-C4' energy: -112.411 flat angles C4'-P-C4' energy: -119.995 flat angles P-C4'-P energy: -62.180 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 150.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -932.153991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.153991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.343986 (E_RNA) where: Base-Base interactions energy: -622.783 where: short stacking energy: -273.361 Base-Backbone interact. energy: -1.828 local terms energy: -454.732618 where: bonds (distance) C4'-P energy: -118.459 bonds (distance) P-C4' energy: -121.998 flat angles C4'-P-C4' energy: -111.409 flat angles P-C4'-P energy: -48.843 tors. eta vs tors. theta energy: -54.024 Dist. restrs. and SS energy: 147.190 (S_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: 5 Temperature: 1.350000 Total energy: -722.753422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.753422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.101288 (E_RNA) where: Base-Base interactions energy: -488.454 where: short stacking energy: -243.398 Base-Backbone interact. energy: -0.352 local terms energy: -412.295320 where: bonds (distance) C4'-P energy: -132.150 bonds (distance) P-C4' energy: -121.812 flat angles C4'-P-C4' energy: -76.495 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 178.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1333.344784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.344784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.117989 (E_RNA) where: Base-Base interactions energy: -857.089 where: short stacking energy: -457.438 Base-Backbone interact. energy: -1.384 local terms energy: -624.645143 where: bonds (distance) C4'-P energy: -142.125 bonds (distance) P-C4' energy: -147.737 flat angles C4'-P-C4' energy: -141.565 flat angles P-C4'-P energy: -81.218 tors. eta vs tors. theta energy: -112.001 Dist. restrs. and SS energy: 149.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -1220.689219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.689219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.348003 (E_RNA) where: Base-Base interactions energy: -818.213 where: short stacking energy: -388.283 Base-Backbone interact. energy: -0.818 local terms energy: -566.317298 where: bonds (distance) C4'-P energy: -137.651 bonds (distance) P-C4' energy: -158.468 flat angles C4'-P-C4' energy: -121.999 flat angles P-C4'-P energy: -68.813 tors. eta vs tors. theta energy: -79.386 Dist. restrs. and SS energy: 164.659 (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: 1 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -1228.474581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.474581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.555415 (E_RNA) where: Base-Base interactions energy: -756.484 where: short stacking energy: -356.969 Base-Backbone interact. energy: 0.199 local terms energy: -578.269990 where: bonds (distance) C4'-P energy: -137.928 bonds (distance) P-C4' energy: -140.627 flat angles C4'-P-C4' energy: -129.010 flat angles P-C4'-P energy: -81.184 tors. eta vs tors. theta energy: -89.521 Dist. restrs. and SS energy: 106.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -1221.449423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.449423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.661191 (E_RNA) where: Base-Base interactions energy: -819.404 where: short stacking energy: -384.431 Base-Backbone interact. energy: -1.819 local terms energy: -509.437706 where: bonds (distance) C4'-P energy: -134.039 bonds (distance) P-C4' energy: -141.530 flat angles C4'-P-C4' energy: -90.636 flat angles P-C4'-P energy: -70.918 tors. eta vs tors. theta energy: -72.314 Dist. restrs. and SS energy: 109.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -1173.737325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.737325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.258594 (E_RNA) where: Base-Base interactions energy: -798.909 where: short stacking energy: -387.232 Base-Backbone interact. energy: -1.739 local terms energy: -535.610333 where: bonds (distance) C4'-P energy: -144.036 bonds (distance) P-C4' energy: -124.282 flat angles C4'-P-C4' energy: -117.107 flat angles P-C4'-P energy: -58.594 tors. eta vs tors. theta energy: -91.592 Dist. restrs. and SS energy: 162.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -972.478320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.478320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.216149 (E_RNA) where: Base-Base interactions energy: -676.846 where: short stacking energy: -313.602 Base-Backbone interact. energy: -1.026 local terms energy: -425.344519 where: bonds (distance) C4'-P energy: -101.324 bonds (distance) P-C4' energy: -121.410 flat angles C4'-P-C4' energy: -103.051 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -55.856 Dist. restrs. and SS energy: 130.738 (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: 6 Temperature: 1.285714 Total energy: -979.032030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.032030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.779025 (E_RNA) where: Base-Base interactions energy: -661.395 where: short stacking energy: -307.219 Base-Backbone interact. energy: 1.046 local terms energy: -446.429817 where: bonds (distance) C4'-P energy: -98.744 bonds (distance) P-C4' energy: -125.468 flat angles C4'-P-C4' energy: -105.651 flat angles P-C4'-P energy: -64.143 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 127.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -793.497521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.497521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.030167 (E_RNA) where: Base-Base interactions energy: -533.211 where: short stacking energy: -256.434 Base-Backbone interact. energy: 2.089 local terms energy: -430.908538 where: bonds (distance) C4'-P energy: -123.689 bonds (distance) P-C4' energy: -130.118 flat angles C4'-P-C4' energy: -90.291 flat angles P-C4'-P energy: -45.301 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 168.533 (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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1463.135510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.135510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.504507 (E_RNA) where: Base-Base interactions energy: -976.760 where: short stacking energy: -496.186 Base-Backbone interact. energy: -2.763 local terms energy: -609.981279 where: bonds (distance) C4'-P energy: -131.329 bonds (distance) P-C4' energy: -149.548 flat angles C4'-P-C4' energy: -130.816 flat angles P-C4'-P energy: -83.107 tors. eta vs tors. theta energy: -115.181 Dist. restrs. and SS energy: 126.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -1343.726965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.726965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.655768 (E_RNA) where: Base-Base interactions energy: -870.331 where: short stacking energy: -433.108 Base-Backbone interact. energy: -0.111 local terms energy: -571.214386 where: bonds (distance) C4'-P energy: -137.162 bonds (distance) P-C4' energy: -143.581 flat angles C4'-P-C4' energy: -126.631 flat angles P-C4'-P energy: -76.827 tors. eta vs tors. theta energy: -87.015 Dist. restrs. and SS energy: 97.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -1271.762029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.762029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.792351 (E_RNA) where: Base-Base interactions energy: -845.633 where: short stacking energy: -392.163 Base-Backbone interact. energy: -3.305 local terms energy: -559.854007 where: bonds (distance) C4'-P energy: -136.349 bonds (distance) P-C4' energy: -144.334 flat angles C4'-P-C4' energy: -128.276 flat angles P-C4'-P energy: -71.799 tors. eta vs tors. theta energy: -79.096 Dist. restrs. and SS energy: 137.030 (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: 2 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -1297.856403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.856403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.096058 (E_RNA) where: Base-Base interactions energy: -872.244 where: short stacking energy: -376.338 Base-Backbone interact. energy: -3.854 local terms energy: -542.998125 where: bonds (distance) C4'-P energy: -119.565 bonds (distance) P-C4' energy: -126.175 flat angles C4'-P-C4' energy: -139.394 flat angles P-C4'-P energy: -75.283 tors. eta vs tors. theta energy: -82.582 Dist. restrs. and SS energy: 121.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -1173.762078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.762078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.620292 (E_RNA) where: Base-Base interactions energy: -760.432 where: short stacking energy: -354.429 Base-Backbone interact. energy: -1.706 local terms energy: -499.482314 where: bonds (distance) C4'-P energy: -109.637 bonds (distance) P-C4' energy: -140.153 flat angles C4'-P-C4' energy: -113.955 flat angles P-C4'-P energy: -60.276 tors. eta vs tors. theta energy: -75.461 Dist. restrs. and SS energy: 87.858 (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: 8 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -1108.064174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.064174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.205997 (E_RNA) where: Base-Base interactions energy: -711.974 where: short stacking energy: -313.449 Base-Backbone interact. energy: -0.930 local terms energy: -487.302300 where: bonds (distance) C4'-P energy: -124.359 bonds (distance) P-C4' energy: -127.414 flat angles C4'-P-C4' energy: -114.963 flat angles P-C4'-P energy: -69.805 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 92.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -1051.288910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.288910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.844695 (E_RNA) where: Base-Base interactions energy: -697.604 where: short stacking energy: -325.040 Base-Backbone interact. energy: -3.649 local terms energy: -443.591663 where: bonds (distance) C4'-P energy: -113.075 bonds (distance) P-C4' energy: -112.240 flat angles C4'-P-C4' energy: -109.458 flat angles P-C4'-P energy: -52.613 tors. eta vs tors. theta energy: -56.206 Dist. restrs. and SS energy: 93.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -781.000947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.000947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.298857 (E_RNA) where: Base-Base interactions energy: -495.198 where: short stacking energy: -264.803 Base-Backbone interact. energy: -0.525 local terms energy: -435.575696 where: bonds (distance) C4'-P energy: -115.079 bonds (distance) P-C4' energy: -128.532 flat angles C4'-P-C4' energy: -101.274 flat angles P-C4'-P energy: -46.937 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 150.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1559.944745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.944745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.034527 (E_RNA) where: Base-Base interactions energy: -1052.654 where: short stacking energy: -503.258 Base-Backbone interact. energy: -1.954 local terms energy: -632.426798 where: bonds (distance) C4'-P energy: -143.773 bonds (distance) P-C4' energy: -145.255 flat angles C4'-P-C4' energy: -138.897 flat angles P-C4'-P energy: -80.339 tors. eta vs tors. theta energy: -124.163 Dist. restrs. and SS energy: 127.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -1394.776962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.776962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.473318 (E_RNA) where: Base-Base interactions energy: -862.505 where: short stacking energy: -422.515 Base-Backbone interact. energy: -0.063 local terms energy: -614.905386 where: bonds (distance) C4'-P energy: -134.113 bonds (distance) P-C4' energy: -154.158 flat angles C4'-P-C4' energy: -143.735 flat angles P-C4'-P energy: -92.345 tors. eta vs tors. theta energy: -90.554 Dist. restrs. and SS energy: 82.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -1424.705689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.705689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.097362 (E_RNA) where: Base-Base interactions energy: -931.116 where: short stacking energy: -424.912 Base-Backbone interact. energy: 1.817 local terms energy: -594.798204 where: bonds (distance) C4'-P energy: -133.427 bonds (distance) P-C4' energy: -150.394 flat angles C4'-P-C4' energy: -130.965 flat angles P-C4'-P energy: -76.680 tors. eta vs tors. theta energy: -103.332 Dist. restrs. and SS energy: 99.392 (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: 4 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -1257.782798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.782798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.894666 (E_RNA) where: Base-Base interactions energy: -858.919 where: short stacking energy: -402.897 Base-Backbone interact. energy: -0.911 local terms energy: -525.063972 where: bonds (distance) C4'-P energy: -119.898 bonds (distance) P-C4' energy: -137.438 flat angles C4'-P-C4' energy: -126.371 flat angles P-C4'-P energy: -68.550 tors. eta vs tors. theta energy: -72.806 Dist. restrs. and SS energy: 127.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -1268.113160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.113160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.064804 (E_RNA) where: Base-Base interactions energy: -814.085 where: short stacking energy: -414.278 Base-Backbone interact. energy: -3.721 local terms energy: -541.258909 where: bonds (distance) C4'-P energy: -131.442 bonds (distance) P-C4' energy: -134.646 flat angles C4'-P-C4' energy: -117.684 flat angles P-C4'-P energy: -66.812 tors. eta vs tors. theta energy: -90.675 Dist. restrs. and SS energy: 90.952 (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: 8 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -1166.789109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.789109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.743478 (E_RNA) where: Base-Base interactions energy: -781.772 where: short stacking energy: -376.502 Base-Backbone interact. energy: -4.146 local terms energy: -462.825216 where: bonds (distance) C4'-P energy: -120.077 bonds (distance) P-C4' energy: -101.017 flat angles C4'-P-C4' energy: -111.333 flat angles P-C4'-P energy: -62.085 tors. eta vs tors. theta energy: -68.313 Dist. restrs. and SS energy: 81.954 (S_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: 8 Temperature: 1.285714 Total energy: -1144.309113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.309113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.732249 (E_RNA) where: Base-Base interactions energy: -762.544 where: short stacking energy: -354.832 Base-Backbone interact. energy: -1.801 local terms energy: -476.386753 where: bonds (distance) C4'-P energy: -106.870 bonds (distance) P-C4' energy: -129.830 flat angles C4'-P-C4' energy: -111.716 flat angles P-C4'-P energy: -58.264 tors. eta vs tors. theta energy: -69.707 Dist. restrs. and SS energy: 96.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -949.031724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.031724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.538922 (E_RNA) where: Base-Base interactions energy: -610.578 where: short stacking energy: -293.974 Base-Backbone interact. energy: -3.526 local terms energy: -456.434968 where: bonds (distance) C4'-P energy: -114.794 bonds (distance) P-C4' energy: -108.549 flat angles C4'-P-C4' energy: -114.277 flat angles P-C4'-P energy: -64.852 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: 121.507 (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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1539.203297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.203297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.597273 (E_RNA) where: Base-Base interactions energy: -995.882 where: short stacking energy: -490.939 Base-Backbone interact. energy: -0.419 local terms energy: -654.296350 where: bonds (distance) C4'-P energy: -142.249 bonds (distance) P-C4' energy: -159.377 flat angles C4'-P-C4' energy: -142.024 flat angles P-C4'-P energy: -85.955 tors. eta vs tors. theta energy: -124.691 Dist. restrs. and SS energy: 111.394 (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: 2 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -1539.764723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.764723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.973043 (E_RNA) where: Base-Base interactions energy: -1024.604 where: short stacking energy: -450.417 Base-Backbone interact. energy: -4.077 local terms energy: -603.292793 where: bonds (distance) C4'-P energy: -134.625 bonds (distance) P-C4' energy: -149.889 flat angles C4'-P-C4' energy: -136.251 flat angles P-C4'-P energy: -81.937 tors. eta vs tors. theta energy: -100.591 Dist. restrs. and SS energy: 92.208 (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: 1 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -1366.513016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.513016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.240051 (E_RNA) where: Base-Base interactions energy: -871.705 where: short stacking energy: -401.262 Base-Backbone interact. energy: -1.054 local terms energy: -588.481092 where: bonds (distance) C4'-P energy: -135.420 bonds (distance) P-C4' energy: -139.440 flat angles C4'-P-C4' energy: -140.995 flat angles P-C4'-P energy: -81.244 tors. eta vs tors. theta energy: -91.382 Dist. restrs. and SS energy: 94.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -1347.072418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.072418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.777422 (E_RNA) where: Base-Base interactions energy: -888.230 where: short stacking energy: -406.143 Base-Backbone interact. energy: 2.847 local terms energy: -545.394250 where: bonds (distance) C4'-P energy: -138.790 bonds (distance) P-C4' energy: -130.274 flat angles C4'-P-C4' energy: -108.346 flat angles P-C4'-P energy: -66.155 tors. eta vs tors. theta energy: -101.830 Dist. restrs. and SS energy: 83.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -1203.739758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.739758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.755324 (E_RNA) where: Base-Base interactions energy: -774.065 where: short stacking energy: -331.843 Base-Backbone interact. energy: -0.083 local terms energy: -541.607286 where: bonds (distance) C4'-P energy: -135.945 bonds (distance) P-C4' energy: -134.279 flat angles C4'-P-C4' energy: -132.565 flat angles P-C4'-P energy: -65.482 tors. eta vs tors. theta energy: -73.336 Dist. restrs. and SS energy: 112.016 (S_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: 9 Temperature: 1.221429 Total energy: -1131.334737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.334737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.052575 (E_RNA) where: Base-Base interactions energy: -722.961 where: short stacking energy: -344.869 Base-Backbone interact. energy: 0.227 local terms energy: -505.318006 where: bonds (distance) C4'-P energy: -112.895 bonds (distance) P-C4' energy: -127.794 flat angles C4'-P-C4' energy: -121.457 flat angles P-C4'-P energy: -72.789 tors. eta vs tors. theta energy: -70.383 Dist. restrs. and SS energy: 96.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -1167.331920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.331920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.230486 (E_RNA) where: Base-Base interactions energy: -760.315 where: short stacking energy: -331.299 Base-Backbone interact. energy: 0.803 local terms energy: -479.718044 where: bonds (distance) C4'-P energy: -125.249 bonds (distance) P-C4' energy: -131.562 flat angles C4'-P-C4' energy: -90.183 flat angles P-C4'-P energy: -74.934 tors. eta vs tors. theta energy: -57.790 Dist. restrs. and SS energy: 71.899 (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: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -979.676126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.676126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.205339 (E_RNA) where: Base-Base interactions energy: -643.139 where: short stacking energy: -305.705 Base-Backbone interact. energy: 6.058 local terms energy: -437.124189 where: bonds (distance) C4'-P energy: -104.954 bonds (distance) P-C4' energy: -129.946 flat angles C4'-P-C4' energy: -104.100 flat angles P-C4'-P energy: -38.811 tors. eta vs tors. theta energy: -59.313 Dist. restrs. and SS energy: 94.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1643.132437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.132437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.836615 (E_RNA) where: Base-Base interactions energy: -1077.090 where: short stacking energy: -513.139 Base-Backbone interact. energy: -1.885 local terms energy: -660.861840 where: bonds (distance) C4'-P energy: -154.207 bonds (distance) P-C4' energy: -148.122 flat angles C4'-P-C4' energy: -149.188 flat angles P-C4'-P energy: -94.108 tors. eta vs tors. theta energy: -115.236 Dist. restrs. and SS energy: 96.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -1590.266963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.266963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.091018 (E_RNA) where: Base-Base interactions energy: -1082.662 where: short stacking energy: -475.096 Base-Backbone interact. energy: -2.439 local terms energy: -587.990321 where: bonds (distance) C4'-P energy: -128.642 bonds (distance) P-C4' energy: -150.699 flat angles C4'-P-C4' energy: -123.420 flat angles P-C4'-P energy: -80.208 tors. eta vs tors. theta energy: -105.022 Dist. restrs. and SS energy: 82.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -1467.384654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.384654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.459843 (E_RNA) where: Base-Base interactions energy: -950.408 where: short stacking energy: -429.974 Base-Backbone interact. energy: -3.215 local terms energy: -590.837498 where: bonds (distance) C4'-P energy: -140.498 bonds (distance) P-C4' energy: -151.353 flat angles C4'-P-C4' energy: -131.676 flat angles P-C4'-P energy: -73.262 tors. eta vs tors. theta energy: -94.048 Dist. restrs. and SS energy: 77.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -1304.283012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.283012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.815367 (E_RNA) where: Base-Base interactions energy: -845.605 where: short stacking energy: -397.981 Base-Backbone interact. energy: 1.280 local terms energy: -550.491010 where: bonds (distance) C4'-P energy: -129.273 bonds (distance) P-C4' energy: -136.678 flat angles C4'-P-C4' energy: -126.929 flat angles P-C4'-P energy: -79.032 tors. eta vs tors. theta energy: -78.579 Dist. restrs. and SS energy: 90.532 (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: 4 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -1329.588218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.588218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.703804 (E_RNA) where: Base-Base interactions energy: -851.150 where: short stacking energy: -387.198 Base-Backbone interact. energy: 2.575 local terms energy: -557.128559 where: bonds (distance) C4'-P energy: -127.085 bonds (distance) P-C4' energy: -131.421 flat angles C4'-P-C4' energy: -117.280 flat angles P-C4'-P energy: -83.008 tors. eta vs tors. theta energy: -98.334 Dist. restrs. and SS energy: 76.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -1132.015694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.015694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.411779 (E_RNA) where: Base-Base interactions energy: -695.327 where: short stacking energy: -324.122 Base-Backbone interact. energy: -2.413 local terms energy: -523.671614 where: bonds (distance) C4'-P energy: -134.033 bonds (distance) P-C4' energy: -113.656 flat angles C4'-P-C4' energy: -119.756 flat angles P-C4'-P energy: -77.781 tors. eta vs tors. theta energy: -78.445 Dist. restrs. and SS energy: 89.396 (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: 7 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -1143.435728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.435728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.725001 (E_RNA) where: Base-Base interactions energy: -770.588 where: short stacking energy: -342.266 Base-Backbone interact. energy: -2.417 local terms energy: -461.720429 where: bonds (distance) C4'-P energy: -125.047 bonds (distance) P-C4' energy: -116.466 flat angles C4'-P-C4' energy: -99.082 flat angles P-C4'-P energy: -54.965 tors. eta vs tors. theta energy: -66.161 Dist. restrs. and SS energy: 91.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1018.029911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.029911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.795690 (E_RNA) where: Base-Base interactions energy: -671.456 where: short stacking energy: -298.194 Base-Backbone interact. energy: -1.984 local terms energy: -432.355224 where: bonds (distance) C4'-P energy: -125.924 bonds (distance) P-C4' energy: -119.025 flat angles C4'-P-C4' energy: -82.255 flat angles P-C4'-P energy: -54.490 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 87.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1624.824125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.824125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.096251 (E_RNA) where: Base-Base interactions energy: -1077.788 where: short stacking energy: -497.046 Base-Backbone interact. energy: -1.477 local terms energy: -642.831318 where: bonds (distance) C4'-P energy: -144.079 bonds (distance) P-C4' energy: -155.821 flat angles C4'-P-C4' energy: -145.415 flat angles P-C4'-P energy: -88.821 tors. eta vs tors. theta energy: -108.695 Dist. restrs. and SS energy: 97.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -1635.150242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.150242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.937585 (E_RNA) where: Base-Base interactions energy: -1131.694 where: short stacking energy: -493.965 Base-Backbone interact. energy: 2.863 local terms energy: -585.106893 where: bonds (distance) C4'-P energy: -137.185 bonds (distance) P-C4' energy: -127.431 flat angles C4'-P-C4' energy: -149.114 flat angles P-C4'-P energy: -67.393 tors. eta vs tors. theta energy: -103.984 Dist. restrs. and SS energy: 78.787 (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: 11 Temperature: 1.028571 Total energy: -1482.605132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.605132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.380784 (E_RNA) where: Base-Base interactions energy: -966.426 where: short stacking energy: -444.574 Base-Backbone interact. energy: -1.116 local terms energy: -567.839327 where: bonds (distance) C4'-P energy: -118.924 bonds (distance) P-C4' energy: -146.646 flat angles C4'-P-C4' energy: -111.192 flat angles P-C4'-P energy: -81.167 tors. eta vs tors. theta energy: -109.911 Dist. restrs. and SS energy: 52.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -1392.822936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.822936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.093380 (E_RNA) where: Base-Base interactions energy: -894.637 where: short stacking energy: -376.531 Base-Backbone interact. energy: -0.838 local terms energy: -562.619227 where: bonds (distance) C4'-P energy: -124.832 bonds (distance) P-C4' energy: -145.943 flat angles C4'-P-C4' energy: -125.755 flat angles P-C4'-P energy: -84.105 tors. eta vs tors. theta energy: -81.984 Dist. restrs. and SS energy: 65.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -1341.367248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.367248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.970414 (E_RNA) where: Base-Base interactions energy: -874.220 where: short stacking energy: -380.419 Base-Backbone interact. energy: -3.273 local terms energy: -536.476812 where: bonds (distance) C4'-P energy: -125.830 bonds (distance) P-C4' energy: -140.643 flat angles C4'-P-C4' energy: -122.721 flat angles P-C4'-P energy: -56.821 tors. eta vs tors. theta energy: -90.463 Dist. restrs. and SS energy: 72.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -1268.864490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.864490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.958542 (E_RNA) where: Base-Base interactions energy: -833.909 where: short stacking energy: -372.972 Base-Backbone interact. energy: -1.877 local terms energy: -510.171972 where: bonds (distance) C4'-P energy: -108.430 bonds (distance) P-C4' energy: -127.256 flat angles C4'-P-C4' energy: -132.448 flat angles P-C4'-P energy: -67.340 tors. eta vs tors. theta energy: -74.699 Dist. restrs. and SS energy: 77.094 (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: 8 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -1124.269805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.269805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.932415 (E_RNA) where: Base-Base interactions energy: -740.587 where: short stacking energy: -335.151 Base-Backbone interact. energy: 5.419 local terms energy: -461.764760 where: bonds (distance) C4'-P energy: -118.360 bonds (distance) P-C4' energy: -109.321 flat angles C4'-P-C4' energy: -117.087 flat angles P-C4'-P energy: -56.512 tors. eta vs tors. theta energy: -60.484 Dist. restrs. and SS energy: 72.663 (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: 11 Temperature: 1.350000 Total energy: -1044.855301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.855301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.067342 (E_RNA) where: Base-Base interactions energy: -672.750 where: short stacking energy: -283.404 Base-Backbone interact. energy: -0.080 local terms energy: -456.237826 where: bonds (distance) C4'-P energy: -108.017 bonds (distance) P-C4' energy: -117.153 flat angles C4'-P-C4' energy: -113.801 flat angles P-C4'-P energy: -60.126 tors. eta vs tors. theta energy: -57.141 Dist. restrs. and SS energy: 84.212 (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: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1734.855478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.855478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.987380 (E_RNA) where: Base-Base interactions energy: -1174.263 where: short stacking energy: -504.825 Base-Backbone interact. energy: -0.432 local terms energy: -635.291657 where: bonds (distance) C4'-P energy: -149.779 bonds (distance) P-C4' energy: -145.976 flat angles C4'-P-C4' energy: -146.503 flat angles P-C4'-P energy: -81.540 tors. eta vs tors. theta energy: -111.495 Dist. restrs. and SS energy: 75.132 (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: 3 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -1602.992517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.992517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.276177 (E_RNA) where: Base-Base interactions energy: -1049.185 where: short stacking energy: -477.026 Base-Backbone interact. energy: -1.719 local terms energy: -618.372403 where: bonds (distance) C4'-P energy: -142.347 bonds (distance) P-C4' energy: -152.719 flat angles C4'-P-C4' energy: -118.908 flat angles P-C4'-P energy: -89.337 tors. eta vs tors. theta energy: -115.061 Dist. restrs. and SS energy: 66.284 (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: 5 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -1504.909284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.909284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.638116 (E_RNA) where: Base-Base interactions energy: -995.977 where: short stacking energy: -456.511 Base-Backbone interact. energy: -2.868 local terms energy: -566.792858 where: bonds (distance) C4'-P energy: -122.725 bonds (distance) P-C4' energy: -132.763 flat angles C4'-P-C4' energy: -127.849 flat angles P-C4'-P energy: -77.591 tors. eta vs tors. theta energy: -105.865 Dist. restrs. and SS energy: 60.729 (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: 1 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -1379.270299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.270299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.062111 (E_RNA) where: Base-Base interactions energy: -902.842 where: short stacking energy: -372.641 Base-Backbone interact. energy: -1.834 local terms energy: -550.386848 where: bonds (distance) C4'-P energy: -130.495 bonds (distance) P-C4' energy: -145.039 flat angles C4'-P-C4' energy: -132.743 flat angles P-C4'-P energy: -70.032 tors. eta vs tors. theta energy: -72.077 Dist. restrs. and SS energy: 75.792 (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: 12 Temperature: 1.157143 Total energy: -1447.941702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.941702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.180119 (E_RNA) where: Base-Base interactions energy: -956.585 where: short stacking energy: -414.590 Base-Backbone interact. energy: 0.308 local terms energy: -557.902700 where: bonds (distance) C4'-P energy: -149.060 bonds (distance) P-C4' energy: -135.352 flat angles C4'-P-C4' energy: -109.643 flat angles P-C4'-P energy: -79.514 tors. eta vs tors. theta energy: -84.333 Dist. restrs. and SS energy: 66.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -1231.030269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.030269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.939560 (E_RNA) where: Base-Base interactions energy: -805.737 where: short stacking energy: -314.232 Base-Backbone interact. energy: -1.155 local terms energy: -493.047520 where: bonds (distance) C4'-P energy: -114.648 bonds (distance) P-C4' energy: -124.006 flat angles C4'-P-C4' energy: -115.694 flat angles P-C4'-P energy: -82.502 tors. eta vs tors. theta energy: -56.197 Dist. restrs. and SS energy: 68.909 (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: 6 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -1129.747436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.747436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.992727 (E_RNA) where: Base-Base interactions energy: -707.971 where: short stacking energy: -294.898 Base-Backbone interact. energy: -1.540 local terms energy: -489.481758 where: bonds (distance) C4'-P energy: -113.348 bonds (distance) P-C4' energy: -128.967 flat angles C4'-P-C4' energy: -124.109 flat angles P-C4'-P energy: -64.278 tors. eta vs tors. theta energy: -58.780 Dist. restrs. and SS energy: 69.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1090.112238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.112238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.950634 (E_RNA) where: Base-Base interactions energy: -700.699 where: short stacking energy: -307.870 Base-Backbone interact. energy: 4.000 local terms energy: -467.251618 where: bonds (distance) C4'-P energy: -123.354 bonds (distance) P-C4' energy: -120.322 flat angles C4'-P-C4' energy: -99.523 flat angles P-C4'-P energy: -69.686 tors. eta vs tors. theta energy: -54.366 Dist. restrs. and SS energy: 73.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1784.826923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.826923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.675935 (E_RNA) where: Base-Base interactions energy: -1241.579 where: short stacking energy: -505.046 Base-Backbone interact. energy: 1.893 local terms energy: -609.989375 where: bonds (distance) C4'-P energy: -137.999 bonds (distance) P-C4' energy: -164.169 flat angles C4'-P-C4' energy: -143.095 flat angles P-C4'-P energy: -59.712 tors. eta vs tors. theta energy: -105.015 Dist. restrs. and SS energy: 64.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -1581.100288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.100288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.282670 (E_RNA) where: Base-Base interactions energy: -1073.824 where: short stacking energy: -452.786 Base-Backbone interact. energy: -1.908 local terms energy: -555.551091 where: bonds (distance) C4'-P energy: -128.309 bonds (distance) P-C4' energy: -134.420 flat angles C4'-P-C4' energy: -123.572 flat angles P-C4'-P energy: -55.398 tors. eta vs tors. theta energy: -113.853 Dist. restrs. and SS energy: 50.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -1599.273187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.273187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.211330 (E_RNA) where: Base-Base interactions energy: -1065.198 where: short stacking energy: -497.460 Base-Backbone interact. energy: -2.382 local terms energy: -596.631435 where: bonds (distance) C4'-P energy: -130.667 bonds (distance) P-C4' energy: -138.975 flat angles C4'-P-C4' energy: -126.062 flat angles P-C4'-P energy: -84.406 tors. eta vs tors. theta energy: -116.520 Dist. restrs. and SS energy: 64.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -1570.054521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.054521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.701399 (E_RNA) where: Base-Base interactions energy: -1034.840 where: short stacking energy: -433.068 Base-Backbone interact. energy: -0.504 local terms energy: -596.357686 where: bonds (distance) C4'-P energy: -148.390 bonds (distance) P-C4' energy: -144.389 flat angles C4'-P-C4' energy: -136.572 flat angles P-C4'-P energy: -69.467 tors. eta vs tors. theta energy: -97.540 Dist. restrs. and SS energy: 61.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -1338.983994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.983994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.926461 (E_RNA) where: Base-Base interactions energy: -885.890 where: short stacking energy: -379.930 Base-Backbone interact. energy: 0.807 local terms energy: -522.843903 where: bonds (distance) C4'-P energy: -113.552 bonds (distance) P-C4' energy: -129.840 flat angles C4'-P-C4' energy: -132.061 flat angles P-C4'-P energy: -67.624 tors. eta vs tors. theta energy: -79.767 Dist. restrs. and SS energy: 68.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -1260.953366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.953366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.305088 (E_RNA) where: Base-Base interactions energy: -823.283 where: short stacking energy: -354.739 Base-Backbone interact. energy: -1.179 local terms energy: -516.843001 where: bonds (distance) C4'-P energy: -119.090 bonds (distance) P-C4' energy: -137.809 flat angles C4'-P-C4' energy: -109.341 flat angles P-C4'-P energy: -73.501 tors. eta vs tors. theta energy: -77.101 Dist. restrs. and SS energy: 80.352 (S_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: 1.285714 Total energy: -1140.014257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.014257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.066488 (E_RNA) where: Base-Base interactions energy: -759.343 where: short stacking energy: -364.470 Base-Backbone interact. energy: -5.180 local terms energy: -451.544427 where: bonds (distance) C4'-P energy: -124.790 bonds (distance) P-C4' energy: -122.374 flat angles C4'-P-C4' energy: -98.228 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -72.603 Dist. restrs. and SS energy: 76.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1012.324434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.324434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.043798 (E_RNA) where: Base-Base interactions energy: -697.471 where: short stacking energy: -275.485 Base-Backbone interact. energy: -2.900 local terms energy: -395.672594 where: bonds (distance) C4'-P energy: -118.863 bonds (distance) P-C4' energy: -121.075 flat angles C4'-P-C4' energy: -71.706 flat angles P-C4'-P energy: -51.320 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 83.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1794.007485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.007485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.453182 (E_RNA) where: Base-Base interactions energy: -1253.342 where: short stacking energy: -520.184 Base-Backbone interact. energy: 1.354 local terms energy: -611.464388 where: bonds (distance) C4'-P energy: -136.152 bonds (distance) P-C4' energy: -146.343 flat angles C4'-P-C4' energy: -142.386 flat angles P-C4'-P energy: -70.031 tors. eta vs tors. theta energy: -116.553 Dist. restrs. and SS energy: 69.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -1620.531768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.531768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.430062 (E_RNA) where: Base-Base interactions energy: -1058.697 where: short stacking energy: -469.296 Base-Backbone interact. energy: -0.586 local terms energy: -619.146864 where: bonds (distance) C4'-P energy: -136.134 bonds (distance) P-C4' energy: -145.724 flat angles C4'-P-C4' energy: -124.419 flat angles P-C4'-P energy: -89.898 tors. eta vs tors. theta energy: -122.971 Dist. restrs. and SS energy: 57.898 (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: 3 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -1636.810537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.810537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.467735 (E_RNA) where: Base-Base interactions energy: -1094.065 where: short stacking energy: -476.758 Base-Backbone interact. energy: 0.131 local terms energy: -593.533444 where: bonds (distance) C4'-P energy: -139.077 bonds (distance) P-C4' energy: -144.991 flat angles C4'-P-C4' energy: -114.723 flat angles P-C4'-P energy: -77.940 tors. eta vs tors. theta energy: -116.803 Dist. restrs. and SS energy: 50.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -1595.975393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.975393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.870079 (E_RNA) where: Base-Base interactions energy: -1092.088 where: short stacking energy: -439.225 Base-Backbone interact. energy: -4.212 local terms energy: -545.569940 where: bonds (distance) C4'-P energy: -123.133 bonds (distance) P-C4' energy: -128.722 flat angles C4'-P-C4' energy: -134.749 flat angles P-C4'-P energy: -68.784 tors. eta vs tors. theta energy: -90.182 Dist. restrs. and SS energy: 45.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -1360.644130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.644130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.007806 (E_RNA) where: Base-Base interactions energy: -879.998 where: short stacking energy: -393.416 Base-Backbone interact. energy: -0.587 local terms energy: -541.423237 where: bonds (distance) C4'-P energy: -124.875 bonds (distance) P-C4' energy: -137.734 flat angles C4'-P-C4' energy: -121.578 flat angles P-C4'-P energy: -74.271 tors. eta vs tors. theta energy: -82.965 Dist. restrs. and SS energy: 61.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -1355.711212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.711212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.380113 (E_RNA) where: Base-Base interactions energy: -859.378 where: short stacking energy: -389.285 Base-Backbone interact. energy: -2.440 local terms energy: -545.562603 where: bonds (distance) C4'-P energy: -98.711 bonds (distance) P-C4' energy: -144.427 flat angles C4'-P-C4' energy: -136.813 flat angles P-C4'-P energy: -74.204 tors. eta vs tors. theta energy: -91.407 Dist. restrs. and SS energy: 51.669 (S_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: 1.285714 Total energy: -1188.883300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.883300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.171030 (E_RNA) where: Base-Base interactions energy: -764.082 where: short stacking energy: -307.698 Base-Backbone interact. energy: 1.690 local terms energy: -486.778914 where: bonds (distance) C4'-P energy: -133.482 bonds (distance) P-C4' energy: -113.169 flat angles C4'-P-C4' energy: -123.107 flat angles P-C4'-P energy: -57.278 tors. eta vs tors. theta energy: -59.743 Dist. restrs. and SS energy: 60.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1070.958971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.958971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.973299 (E_RNA) where: Base-Base interactions energy: -692.296 where: short stacking energy: -316.467 Base-Backbone interact. energy: -3.321 local terms energy: -469.356278 where: bonds (distance) C4'-P energy: -104.672 bonds (distance) P-C4' energy: -126.259 flat angles C4'-P-C4' energy: -115.863 flat angles P-C4'-P energy: -62.461 tors. eta vs tors. theta energy: -60.102 Dist. restrs. and SS energy: 94.014 (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: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1866.159837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.159837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.183893 (E_RNA) where: Base-Base interactions energy: -1294.325 where: short stacking energy: -547.221 Base-Backbone interact. energy: -1.669 local terms energy: -635.189996 where: bonds (distance) C4'-P energy: -142.094 bonds (distance) P-C4' energy: -149.027 flat angles C4'-P-C4' energy: -137.574 flat angles P-C4'-P energy: -82.701 tors. eta vs tors. theta energy: -123.794 Dist. restrs. and SS energy: 65.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -1720.756276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.756276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.378741 (E_RNA) where: Base-Base interactions energy: -1144.412 where: short stacking energy: -515.129 Base-Backbone interact. energy: -1.726 local terms energy: -634.240830 where: bonds (distance) C4'-P energy: -145.588 bonds (distance) P-C4' energy: -146.521 flat angles C4'-P-C4' energy: -132.564 flat angles P-C4'-P energy: -81.056 tors. eta vs tors. theta energy: -128.511 Dist. restrs. and SS energy: 59.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -1693.028581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.028581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.212897 (E_RNA) where: Base-Base interactions energy: -1140.431 where: short stacking energy: -488.018 Base-Backbone interact. energy: -0.875 local terms energy: -596.906637 where: bonds (distance) C4'-P energy: -114.242 bonds (distance) P-C4' energy: -152.671 flat angles C4'-P-C4' energy: -133.920 flat angles P-C4'-P energy: -77.590 tors. eta vs tors. theta energy: -118.483 Dist. restrs. and SS energy: 45.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -1572.453706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.453706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.878479 (E_RNA) where: Base-Base interactions energy: -1077.142 where: short stacking energy: -442.136 Base-Backbone interact. energy: -0.907 local terms energy: -538.829322 where: bonds (distance) C4'-P energy: -143.438 bonds (distance) P-C4' energy: -128.052 flat angles C4'-P-C4' energy: -112.837 flat angles P-C4'-P energy: -66.486 tors. eta vs tors. theta energy: -88.017 Dist. restrs. and SS energy: 44.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -1393.113000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.113000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.838725 (E_RNA) where: Base-Base interactions energy: -924.349 where: short stacking energy: -417.837 Base-Backbone interact. energy: -1.514 local terms energy: -519.975379 where: bonds (distance) C4'-P energy: -107.809 bonds (distance) P-C4' energy: -126.885 flat angles C4'-P-C4' energy: -118.069 flat angles P-C4'-P energy: -72.660 tors. eta vs tors. theta energy: -94.552 Dist. restrs. and SS energy: 52.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -1301.479815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.479815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.910029 (E_RNA) where: Base-Base interactions energy: -838.253 where: short stacking energy: -350.328 Base-Backbone interact. energy: -0.442 local terms energy: -505.215041 where: bonds (distance) C4'-P energy: -119.764 bonds (distance) P-C4' energy: -131.508 flat angles C4'-P-C4' energy: -107.974 flat angles P-C4'-P energy: -74.391 tors. eta vs tors. theta energy: -71.577 Dist. restrs. and SS energy: 42.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -1188.311374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.311374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.149561 (E_RNA) where: Base-Base interactions energy: -781.484 where: short stacking energy: -354.849 Base-Backbone interact. energy: 2.352 local terms energy: -475.018115 where: bonds (distance) C4'-P energy: -116.485 bonds (distance) P-C4' energy: -127.760 flat angles C4'-P-C4' energy: -113.228 flat angles P-C4'-P energy: -44.674 tors. eta vs tors. theta energy: -72.872 Dist. restrs. and SS energy: 65.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1020.575106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.575106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.372916 (E_RNA) where: Base-Base interactions energy: -667.328 where: short stacking energy: -284.181 Base-Backbone interact. energy: -0.915 local terms energy: -439.130141 where: bonds (distance) C4'-P energy: -128.294 bonds (distance) P-C4' energy: -106.273 flat angles C4'-P-C4' energy: -108.649 flat angles P-C4'-P energy: -48.855 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 86.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1882.680827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.680827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.737833 (E_RNA) where: Base-Base interactions energy: -1302.316 where: short stacking energy: -587.434 Base-Backbone interact. energy: -2.352 local terms energy: -647.070694 where: bonds (distance) C4'-P energy: -141.641 bonds (distance) P-C4' energy: -143.618 flat angles C4'-P-C4' energy: -144.824 flat angles P-C4'-P energy: -77.499 tors. eta vs tors. theta energy: -139.489 Dist. restrs. and SS energy: 69.057 (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: 16 Temperature: 0.964286 Total energy: -1667.052626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.052626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.515306 (E_RNA) where: Base-Base interactions energy: -1112.386 where: short stacking energy: -502.567 Base-Backbone interact. energy: -3.672 local terms energy: -611.457433 where: bonds (distance) C4'-P energy: -143.697 bonds (distance) P-C4' energy: -127.192 flat angles C4'-P-C4' energy: -128.832 flat angles P-C4'-P energy: -88.649 tors. eta vs tors. theta energy: -123.087 Dist. restrs. and SS energy: 60.463 (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: 5 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -1652.040421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.040421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.307878 (E_RNA) where: Base-Base interactions energy: -1100.135 where: short stacking energy: -474.341 Base-Backbone interact. energy: -0.621 local terms energy: -595.552080 where: bonds (distance) C4'-P energy: -134.145 bonds (distance) P-C4' energy: -133.521 flat angles C4'-P-C4' energy: -128.481 flat angles P-C4'-P energy: -79.071 tors. eta vs tors. theta energy: -120.334 Dist. restrs. and SS energy: 44.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -1638.412512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.412512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.053636 (E_RNA) where: Base-Base interactions energy: -1161.061 where: short stacking energy: -458.235 Base-Backbone interact. energy: 2.826 local terms energy: -521.819032 where: bonds (distance) C4'-P energy: -111.827 bonds (distance) P-C4' energy: -139.776 flat angles C4'-P-C4' energy: -110.826 flat angles P-C4'-P energy: -66.999 tors. eta vs tors. theta energy: -92.392 Dist. restrs. and SS energy: 41.641 (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: 7 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -1357.909900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.909900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.407398 (E_RNA) where: Base-Base interactions energy: -871.749 where: short stacking energy: -422.036 Base-Backbone interact. energy: 0.677 local terms energy: -555.335165 where: bonds (distance) C4'-P energy: -111.452 bonds (distance) P-C4' energy: -140.044 flat angles C4'-P-C4' energy: -134.709 flat angles P-C4'-P energy: -81.206 tors. eta vs tors. theta energy: -87.924 Dist. restrs. and SS energy: 68.497 (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: 1 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -1261.647588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.647588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.591834 (E_RNA) where: Base-Base interactions energy: -840.109 where: short stacking energy: -340.933 Base-Backbone interact. energy: -3.888 local terms energy: -470.595447 where: bonds (distance) C4'-P energy: -140.269 bonds (distance) P-C4' energy: -114.661 flat angles C4'-P-C4' energy: -116.904 flat angles P-C4'-P energy: -40.601 tors. eta vs tors. theta energy: -58.160 Dist. restrs. and SS energy: 52.944 (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: 6 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -1230.995211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.995211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.037110 (E_RNA) where: Base-Base interactions energy: -807.663 where: short stacking energy: -357.192 Base-Backbone interact. energy: 2.716 local terms energy: -503.089478 where: bonds (distance) C4'-P energy: -127.599 bonds (distance) P-C4' energy: -137.182 flat angles C4'-P-C4' energy: -100.992 flat angles P-C4'-P energy: -52.011 tors. eta vs tors. theta energy: -85.305 Dist. restrs. and SS energy: 77.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1018.969560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.969560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.474778 (E_RNA) where: Base-Base interactions energy: -675.294 where: short stacking energy: -268.201 Base-Backbone interact. energy: 0.379 local terms energy: -420.559935 where: bonds (distance) C4'-P energy: -106.523 bonds (distance) P-C4' energy: -116.966 flat angles C4'-P-C4' energy: -94.422 flat angles P-C4'-P energy: -63.847 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 76.505 (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: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1898.653336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.653336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.430154 (E_RNA) where: Base-Base interactions energy: -1333.224 where: short stacking energy: -575.083 Base-Backbone interact. energy: -0.896 local terms energy: -618.310443 where: bonds (distance) C4'-P energy: -145.123 bonds (distance) P-C4' energy: -131.313 flat angles C4'-P-C4' energy: -133.763 flat angles P-C4'-P energy: -75.282 tors. eta vs tors. theta energy: -132.829 Dist. restrs. and SS energy: 53.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -1721.311539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.311539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.424137 (E_RNA) where: Base-Base interactions energy: -1126.101 where: short stacking energy: -481.376 Base-Backbone interact. energy: -4.204 local terms energy: -637.119123 where: bonds (distance) C4'-P energy: -149.144 bonds (distance) P-C4' energy: -135.067 flat angles C4'-P-C4' energy: -149.456 flat angles P-C4'-P energy: -76.887 tors. eta vs tors. theta energy: -126.564 Dist. restrs. and SS energy: 46.113 (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: 5 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -1656.011309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.011309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.523564 (E_RNA) where: Base-Base interactions energy: -1111.429 where: short stacking energy: -506.725 Base-Backbone interact. energy: 0.024 local terms energy: -599.118709 where: bonds (distance) C4'-P energy: -131.453 bonds (distance) P-C4' energy: -127.542 flat angles C4'-P-C4' energy: -135.149 flat angles P-C4'-P energy: -83.896 tors. eta vs tors. theta energy: -121.079 Dist. restrs. and SS energy: 54.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -1681.995085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.995085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.839807 (E_RNA) where: Base-Base interactions energy: -1165.109 where: short stacking energy: -477.470 Base-Backbone interact. energy: -2.391 local terms energy: -557.339741 where: bonds (distance) C4'-P energy: -124.387 bonds (distance) P-C4' energy: -118.106 flat angles C4'-P-C4' energy: -126.830 flat angles P-C4'-P energy: -92.773 tors. eta vs tors. theta energy: -95.243 Dist. restrs. and SS energy: 42.845 (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: 17 Temperature: 1.157143 Total energy: -1359.321882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.321882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.752925 (E_RNA) where: Base-Base interactions energy: -871.060 where: short stacking energy: -377.679 Base-Backbone interact. energy: -1.851 local terms energy: -555.841863 where: bonds (distance) C4'-P energy: -134.730 bonds (distance) P-C4' energy: -120.123 flat angles C4'-P-C4' energy: -138.162 flat angles P-C4'-P energy: -83.439 tors. eta vs tors. theta energy: -79.388 Dist. restrs. and SS energy: 69.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -1386.047843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.047843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.286135 (E_RNA) where: Base-Base interactions energy: -935.839 where: short stacking energy: -393.691 Base-Backbone interact. energy: 0.596 local terms energy: -502.042763 where: bonds (distance) C4'-P energy: -127.301 bonds (distance) P-C4' energy: -123.560 flat angles C4'-P-C4' energy: -96.747 flat angles P-C4'-P energy: -72.003 tors. eta vs tors. theta energy: -82.432 Dist. restrs. and SS energy: 51.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -1173.761956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.761956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.922151 (E_RNA) where: Base-Base interactions energy: -802.686 where: short stacking energy: -339.162 Base-Backbone interact. energy: 1.544 local terms energy: -451.779581 where: bonds (distance) C4'-P energy: -104.541 bonds (distance) P-C4' energy: -107.264 flat angles C4'-P-C4' energy: -111.421 flat angles P-C4'-P energy: -57.163 tors. eta vs tors. theta energy: -71.390 Dist. restrs. and SS energy: 79.160 (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: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -923.228264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.228264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.051325 (E_RNA) where: Base-Base interactions energy: -610.729 where: short stacking energy: -282.492 Base-Backbone interact. energy: -1.778 local terms energy: -422.544118 where: bonds (distance) C4'-P energy: -109.088 bonds (distance) P-C4' energy: -98.152 flat angles C4'-P-C4' energy: -117.448 flat angles P-C4'-P energy: -64.915 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 111.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1880.185476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.185476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.328088 (E_RNA) where: Base-Base interactions energy: -1284.492 where: short stacking energy: -541.886 Base-Backbone interact. energy: -1.877 local terms energy: -644.959546 where: bonds (distance) C4'-P energy: -139.582 bonds (distance) P-C4' energy: -144.150 flat angles C4'-P-C4' energy: -140.175 flat angles P-C4'-P energy: -97.452 tors. eta vs tors. theta energy: -123.601 Dist. restrs. and SS energy: 51.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -1737.666336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.666336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.851191 (E_RNA) where: Base-Base interactions energy: -1169.050 where: short stacking energy: -515.541 Base-Backbone interact. energy: -2.196 local terms energy: -613.604323 where: bonds (distance) C4'-P energy: -141.162 bonds (distance) P-C4' energy: -134.449 flat angles C4'-P-C4' energy: -123.636 flat angles P-C4'-P energy: -75.260 tors. eta vs tors. theta energy: -139.097 Dist. restrs. and SS energy: 47.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -1739.437174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.437174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.764774 (E_RNA) where: Base-Base interactions energy: -1181.407 where: short stacking energy: -495.309 Base-Backbone interact. energy: -3.045 local terms energy: -603.312278 where: bonds (distance) C4'-P energy: -132.965 bonds (distance) P-C4' energy: -139.532 flat angles C4'-P-C4' energy: -138.451 flat angles P-C4'-P energy: -78.702 tors. eta vs tors. theta energy: -113.662 Dist. restrs. and SS energy: 48.328 (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: 5 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -1599.631738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.631738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.815180 (E_RNA) where: Base-Base interactions energy: -1071.686 where: short stacking energy: -459.343 Base-Backbone interact. energy: -2.941 local terms energy: -569.188121 where: bonds (distance) C4'-P energy: -123.427 bonds (distance) P-C4' energy: -128.712 flat angles C4'-P-C4' energy: -127.760 flat angles P-C4'-P energy: -74.567 tors. eta vs tors. theta energy: -114.722 Dist. restrs. and SS energy: 44.183 (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: 7 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -1454.529086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.529086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.616624 (E_RNA) where: Base-Base interactions energy: -943.706 where: short stacking energy: -408.242 Base-Backbone interact. energy: -0.944 local terms energy: -573.966250 where: bonds (distance) C4'-P energy: -133.181 bonds (distance) P-C4' energy: -143.706 flat angles C4'-P-C4' energy: -137.724 flat angles P-C4'-P energy: -65.952 tors. eta vs tors. theta energy: -93.404 Dist. restrs. and SS energy: 64.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -1376.569049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.569049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.032349 (E_RNA) where: Base-Base interactions energy: -930.930 where: short stacking energy: -397.614 Base-Backbone interact. energy: -0.558 local terms energy: -498.543690 where: bonds (distance) C4'-P energy: -112.881 bonds (distance) P-C4' energy: -112.662 flat angles C4'-P-C4' energy: -125.646 flat angles P-C4'-P energy: -66.725 tors. eta vs tors. theta energy: -80.630 Dist. restrs. and SS energy: 53.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -1191.880635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.880635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.675177 (E_RNA) where: Base-Base interactions energy: -782.063 where: short stacking energy: -362.020 Base-Backbone interact. energy: -1.763 local terms energy: -475.848921 where: bonds (distance) C4'-P energy: -126.753 bonds (distance) P-C4' energy: -112.780 flat angles C4'-P-C4' energy: -103.826 flat angles P-C4'-P energy: -53.096 tors. eta vs tors. theta energy: -79.395 Dist. restrs. and SS energy: 67.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -977.676754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.676754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.868619 (E_RNA) where: Base-Base interactions energy: -619.480 where: short stacking energy: -286.498 Base-Backbone interact. energy: 3.024 local terms energy: -441.412847 where: bonds (distance) C4'-P energy: -113.908 bonds (distance) P-C4' energy: -118.749 flat angles C4'-P-C4' energy: -89.798 flat angles P-C4'-P energy: -57.052 tors. eta vs tors. theta energy: -61.906 Dist. restrs. and SS energy: 80.192 (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: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1945.359816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.359816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.904666 (E_RNA) where: Base-Base interactions energy: -1314.884 where: short stacking energy: -527.885 Base-Backbone interact. energy: -1.894 local terms energy: -676.127189 where: bonds (distance) C4'-P energy: -153.793 bonds (distance) P-C4' energy: -151.132 flat angles C4'-P-C4' energy: -150.408 flat angles P-C4'-P energy: -91.835 tors. eta vs tors. theta energy: -128.959 Dist. restrs. and SS energy: 47.545 (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: 4 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -1876.860334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.860334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.667744 (E_RNA) where: Base-Base interactions energy: -1280.998 where: short stacking energy: -519.043 Base-Backbone interact. energy: -3.375 local terms energy: -624.295617 where: bonds (distance) C4'-P energy: -148.019 bonds (distance) P-C4' energy: -153.582 flat angles C4'-P-C4' energy: -125.867 flat angles P-C4'-P energy: -78.500 tors. eta vs tors. theta energy: -118.328 Dist. restrs. and SS energy: 31.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -1687.827081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.827081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.210395 (E_RNA) where: Base-Base interactions energy: -1157.734 where: short stacking energy: -506.961 Base-Backbone interact. energy: 0.559 local terms energy: -573.035545 where: bonds (distance) C4'-P energy: -123.176 bonds (distance) P-C4' energy: -120.759 flat angles C4'-P-C4' energy: -138.120 flat angles P-C4'-P energy: -69.138 tors. eta vs tors. theta energy: -121.842 Dist. restrs. and SS energy: 42.383 (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: 5 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -1546.745570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.745570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.254824 (E_RNA) where: Base-Base interactions energy: -1011.989 where: short stacking energy: -437.896 Base-Backbone interact. energy: -0.716 local terms energy: -592.549976 where: bonds (distance) C4'-P energy: -135.231 bonds (distance) P-C4' energy: -133.187 flat angles C4'-P-C4' energy: -145.991 flat angles P-C4'-P energy: -75.846 tors. eta vs tors. theta energy: -102.294 Dist. restrs. and SS energy: 58.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -1411.894189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.894189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.824890 (E_RNA) where: Base-Base interactions energy: -933.565 where: short stacking energy: -414.913 Base-Backbone interact. energy: -1.717 local terms energy: -525.542562 where: bonds (distance) C4'-P energy: -103.392 bonds (distance) P-C4' energy: -143.397 flat angles C4'-P-C4' energy: -114.075 flat angles P-C4'-P energy: -67.714 tors. eta vs tors. theta energy: -96.963 Dist. restrs. and SS energy: 48.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -1524.472029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.472029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.992797 (E_RNA) where: Base-Base interactions energy: -1047.051 where: short stacking energy: -441.880 Base-Backbone interact. energy: 4.620 local terms energy: -528.561610 where: bonds (distance) C4'-P energy: -130.522 bonds (distance) P-C4' energy: -114.477 flat angles C4'-P-C4' energy: -124.596 flat angles P-C4'-P energy: -68.518 tors. eta vs tors. theta energy: -90.448 Dist. restrs. and SS energy: 46.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -1169.866768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.866768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.579265 (E_RNA) where: Base-Base interactions energy: -769.523 where: short stacking energy: -316.289 Base-Backbone interact. energy: 3.215 local terms energy: -476.271259 where: bonds (distance) C4'-P energy: -110.846 bonds (distance) P-C4' energy: -133.236 flat angles C4'-P-C4' energy: -111.869 flat angles P-C4'-P energy: -61.919 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: 72.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1011.795907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.795907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.519182 (E_RNA) where: Base-Base interactions energy: -642.080 where: short stacking energy: -299.370 Base-Backbone interact. energy: -1.949 local terms energy: -445.489519 where: bonds (distance) C4'-P energy: -118.616 bonds (distance) P-C4' energy: -123.235 flat angles C4'-P-C4' energy: -111.906 flat angles P-C4'-P energy: -49.853 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 77.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1909.145355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.145355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.295618 (E_RNA) where: Base-Base interactions energy: -1289.835 where: short stacking energy: -532.274 Base-Backbone interact. energy: -2.667 local terms energy: -664.794003 where: bonds (distance) C4'-P energy: -155.532 bonds (distance) P-C4' energy: -155.655 flat angles C4'-P-C4' energy: -145.186 flat angles P-C4'-P energy: -78.080 tors. eta vs tors. theta energy: -130.341 Dist. restrs. and SS energy: 48.150 (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: 4 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -1916.585711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.585711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.301463 (E_RNA) where: Base-Base interactions energy: -1323.250 where: short stacking energy: -511.032 Base-Backbone interact. energy: -2.417 local terms energy: -619.634947 where: bonds (distance) C4'-P energy: -138.832 bonds (distance) P-C4' energy: -144.222 flat angles C4'-P-C4' energy: -136.184 flat angles P-C4'-P energy: -77.952 tors. eta vs tors. theta energy: -122.444 Dist. restrs. and SS energy: 28.716 (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: 3 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -1681.012530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.012530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.957864 (E_RNA) where: Base-Base interactions energy: -1133.456 where: short stacking energy: -491.335 Base-Backbone interact. energy: -0.315 local terms energy: -592.186689 where: bonds (distance) C4'-P energy: -138.341 bonds (distance) P-C4' energy: -136.983 flat angles C4'-P-C4' energy: -135.867 flat angles P-C4'-P energy: -70.570 tors. eta vs tors. theta energy: -110.427 Dist. restrs. and SS energy: 44.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -1534.526289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.526289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.151260 (E_RNA) where: Base-Base interactions energy: -988.650 where: short stacking energy: -449.953 Base-Backbone interact. energy: -2.086 local terms energy: -600.415076 where: bonds (distance) C4'-P energy: -154.231 bonds (distance) P-C4' energy: -138.644 flat angles C4'-P-C4' energy: -148.846 flat angles P-C4'-P energy: -59.279 tors. eta vs tors. theta energy: -99.417 Dist. restrs. and SS energy: 56.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -1666.414950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.414950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.683172 (E_RNA) where: Base-Base interactions energy: -1113.522 where: short stacking energy: -462.463 Base-Backbone interact. energy: -2.019 local terms energy: -584.142262 where: bonds (distance) C4'-P energy: -130.711 bonds (distance) P-C4' energy: -124.259 flat angles C4'-P-C4' energy: -136.550 flat angles P-C4'-P energy: -80.241 tors. eta vs tors. theta energy: -112.382 Dist. restrs. and SS energy: 33.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -1388.008831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.008831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.117817 (E_RNA) where: Base-Base interactions energy: -916.769 where: short stacking energy: -382.814 Base-Backbone interact. energy: 3.791 local terms energy: -517.139784 where: bonds (distance) C4'-P energy: -128.183 bonds (distance) P-C4' energy: -110.045 flat angles C4'-P-C4' energy: -116.042 flat angles P-C4'-P energy: -82.223 tors. eta vs tors. theta energy: -80.648 Dist. restrs. and SS energy: 42.109 (S_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: 1.285714 Total energy: -1299.476062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.476062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.291665 (E_RNA) where: Base-Base interactions energy: -854.077 where: short stacking energy: -380.633 Base-Backbone interact. energy: -2.576 local terms energy: -505.638036 where: bonds (distance) C4'-P energy: -114.647 bonds (distance) P-C4' energy: -136.336 flat angles C4'-P-C4' energy: -116.695 flat angles P-C4'-P energy: -62.699 tors. eta vs tors. theta energy: -75.262 Dist. restrs. and SS energy: 62.816 (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: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1092.067170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.067170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.846565 (E_RNA) where: Base-Base interactions energy: -755.886 where: short stacking energy: -318.493 Base-Backbone interact. energy: -1.053 local terms energy: -408.907135 where: bonds (distance) C4'-P energy: -82.727 bonds (distance) P-C4' energy: -111.270 flat angles C4'-P-C4' energy: -114.952 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 73.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1903.712715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.712715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.327433 (E_RNA) where: Base-Base interactions energy: -1294.786 where: short stacking energy: -515.318 Base-Backbone interact. energy: -1.760 local terms energy: -654.782101 where: bonds (distance) C4'-P energy: -150.218 bonds (distance) P-C4' energy: -149.004 flat angles C4'-P-C4' energy: -142.785 flat angles P-C4'-P energy: -83.965 tors. eta vs tors. theta energy: -128.810 Dist. restrs. and SS energy: 47.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -1935.228169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.228169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.217662 (E_RNA) where: Base-Base interactions energy: -1329.973 where: short stacking energy: -544.754 Base-Backbone interact. energy: -2.482 local terms energy: -626.762199 where: bonds (distance) C4'-P energy: -135.856 bonds (distance) P-C4' energy: -133.150 flat angles C4'-P-C4' energy: -143.557 flat angles P-C4'-P energy: -92.469 tors. eta vs tors. theta energy: -121.730 Dist. restrs. and SS energy: 23.989 (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: 3 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -1721.836862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.836862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.328924 (E_RNA) where: Base-Base interactions energy: -1152.578 where: short stacking energy: -503.041 Base-Backbone interact. energy: -0.463 local terms energy: -613.288289 where: bonds (distance) C4'-P energy: -120.102 bonds (distance) P-C4' energy: -133.360 flat angles C4'-P-C4' energy: -135.890 flat angles P-C4'-P energy: -96.095 tors. eta vs tors. theta energy: -127.842 Dist. restrs. and SS energy: 44.492 (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: 1 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -1737.748791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.748791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.732230 (E_RNA) where: Base-Base interactions energy: -1181.569 where: short stacking energy: -483.926 Base-Backbone interact. energy: 1.810 local terms energy: -591.973348 where: bonds (distance) C4'-P energy: -122.460 bonds (distance) P-C4' energy: -134.865 flat angles C4'-P-C4' energy: -148.585 flat angles P-C4'-P energy: -62.144 tors. eta vs tors. theta energy: -123.920 Dist. restrs. and SS energy: 33.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -1453.708808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.708808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.968928 (E_RNA) where: Base-Base interactions energy: -973.295 where: short stacking energy: -403.480 Base-Backbone interact. energy: -0.135 local terms energy: -534.539033 where: bonds (distance) C4'-P energy: -119.585 bonds (distance) P-C4' energy: -127.958 flat angles C4'-P-C4' energy: -133.428 flat angles P-C4'-P energy: -65.200 tors. eta vs tors. theta energy: -88.368 Dist. restrs. and SS energy: 54.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -1412.519763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.519763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.199720 (E_RNA) where: Base-Base interactions energy: -974.502 where: short stacking energy: -429.618 Base-Backbone interact. energy: -0.696 local terms energy: -491.002306 where: bonds (distance) C4'-P energy: -112.033 bonds (distance) P-C4' energy: -104.101 flat angles C4'-P-C4' energy: -114.959 flat angles P-C4'-P energy: -57.330 tors. eta vs tors. theta energy: -102.579 Dist. restrs. and SS energy: 53.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -1277.193332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.193332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.172814 (E_RNA) where: Base-Base interactions energy: -842.688 where: short stacking energy: -374.529 Base-Backbone interact. energy: -1.044 local terms energy: -474.440863 where: bonds (distance) C4'-P energy: -113.572 bonds (distance) P-C4' energy: -117.438 flat angles C4'-P-C4' energy: -115.840 flat angles P-C4'-P energy: -51.277 tors. eta vs tors. theta energy: -76.313 Dist. restrs. and SS energy: 40.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1096.689906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.689906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.353337 (E_RNA) where: Base-Base interactions energy: -715.922 where: short stacking energy: -303.864 Base-Backbone interact. energy: 4.054 local terms energy: -447.485861 where: bonds (distance) C4'-P energy: -112.539 bonds (distance) P-C4' energy: -112.815 flat angles C4'-P-C4' energy: -108.335 flat angles P-C4'-P energy: -63.455 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 62.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2018.068954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.068954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.866260 (E_RNA) where: Base-Base interactions energy: -1408.825 where: short stacking energy: -579.918 Base-Backbone interact. energy: -0.675 local terms energy: -640.367102 where: bonds (distance) C4'-P energy: -119.416 bonds (distance) P-C4' energy: -149.570 flat angles C4'-P-C4' energy: -149.916 flat angles P-C4'-P energy: -89.427 tors. eta vs tors. theta energy: -132.038 Dist. restrs. and SS energy: 31.797 (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: 2 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -1827.308473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.308473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.693821 (E_RNA) where: Base-Base interactions energy: -1259.592 where: short stacking energy: -543.306 Base-Backbone interact. energy: -1.101 local terms energy: -624.000365 where: bonds (distance) C4'-P energy: -141.994 bonds (distance) P-C4' energy: -136.867 flat angles C4'-P-C4' energy: -141.914 flat angles P-C4'-P energy: -80.876 tors. eta vs tors. theta energy: -122.349 Dist. restrs. and SS energy: 57.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -1792.708139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.708139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.574944 (E_RNA) where: Base-Base interactions energy: -1204.649 where: short stacking energy: -531.233 Base-Backbone interact. energy: -1.472 local terms energy: -634.453945 where: bonds (distance) C4'-P energy: -148.847 bonds (distance) P-C4' energy: -128.154 flat angles C4'-P-C4' energy: -136.248 flat angles P-C4'-P energy: -87.830 tors. eta vs tors. theta energy: -133.375 Dist. restrs. and SS energy: 47.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -1752.384952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.384952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.607471 (E_RNA) where: Base-Base interactions energy: -1167.691 where: short stacking energy: -495.066 Base-Backbone interact. energy: -0.250 local terms energy: -615.666542 where: bonds (distance) C4'-P energy: -126.976 bonds (distance) P-C4' energy: -147.504 flat angles C4'-P-C4' energy: -147.512 flat angles P-C4'-P energy: -73.237 tors. eta vs tors. theta energy: -120.437 Dist. restrs. and SS energy: 31.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -1493.112398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.112398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.485090 (E_RNA) where: Base-Base interactions energy: -958.847 where: short stacking energy: -385.080 Base-Backbone interact. energy: -2.429 local terms energy: -577.209231 where: bonds (distance) C4'-P energy: -131.105 bonds (distance) P-C4' energy: -144.774 flat angles C4'-P-C4' energy: -118.643 flat angles P-C4'-P energy: -96.507 tors. eta vs tors. theta energy: -86.180 Dist. restrs. and SS energy: 45.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -1360.061857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.061857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.387152 (E_RNA) where: Base-Base interactions energy: -906.549 where: short stacking energy: -403.556 Base-Backbone interact. energy: -0.230 local terms energy: -497.607880 where: bonds (distance) C4'-P energy: -122.131 bonds (distance) P-C4' energy: -116.184 flat angles C4'-P-C4' energy: -99.995 flat angles P-C4'-P energy: -74.891 tors. eta vs tors. theta energy: -84.406 Dist. restrs. and SS energy: 44.325 (S_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: 22 Temperature: 1.285714 Total energy: -1321.188096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.188096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.174153 (E_RNA) where: Base-Base interactions energy: -865.832 where: short stacking energy: -361.662 Base-Backbone interact. energy: -1.107 local terms energy: -497.235365 where: bonds (distance) C4'-P energy: -117.179 bonds (distance) P-C4' energy: -120.487 flat angles C4'-P-C4' energy: -124.940 flat angles P-C4'-P energy: -65.047 tors. eta vs tors. theta energy: -69.583 Dist. restrs. and SS energy: 42.986 (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: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1013.527562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.527562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.232719 (E_RNA) where: Base-Base interactions energy: -702.377 where: short stacking energy: -294.269 Base-Backbone interact. energy: 14.726 local terms energy: -404.582273 where: bonds (distance) C4'-P energy: -113.737 bonds (distance) P-C4' energy: -108.706 flat angles C4'-P-C4' energy: -89.393 flat angles P-C4'-P energy: -57.533 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 78.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2035.142741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.142741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.713522 (E_RNA) where: Base-Base interactions energy: -1409.532 where: short stacking energy: -554.657 Base-Backbone interact. energy: -2.952 local terms energy: -647.229705 where: bonds (distance) C4'-P energy: -125.417 bonds (distance) P-C4' energy: -161.587 flat angles C4'-P-C4' energy: -140.965 flat angles P-C4'-P energy: -88.891 tors. eta vs tors. theta energy: -130.369 Dist. restrs. and SS energy: 24.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -1840.219712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.219712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.218644 (E_RNA) where: Base-Base interactions energy: -1245.705 where: short stacking energy: -560.240 Base-Backbone interact. energy: 5.631 local terms energy: -654.144981 where: bonds (distance) C4'-P energy: -148.519 bonds (distance) P-C4' energy: -153.662 flat angles C4'-P-C4' energy: -133.097 flat angles P-C4'-P energy: -85.423 tors. eta vs tors. theta energy: -133.444 Dist. restrs. and SS energy: 53.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -1757.913818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.913818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.357951 (E_RNA) where: Base-Base interactions energy: -1188.510 where: short stacking energy: -512.317 Base-Backbone interact. energy: -1.522 local terms energy: -619.326027 where: bonds (distance) C4'-P energy: -135.350 bonds (distance) P-C4' energy: -132.799 flat angles C4'-P-C4' energy: -143.296 flat angles P-C4'-P energy: -80.400 tors. eta vs tors. theta energy: -127.480 Dist. restrs. and SS energy: 51.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -1706.966464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.966464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.417841 (E_RNA) where: Base-Base interactions energy: -1140.359 where: short stacking energy: -479.843 Base-Backbone interact. energy: 0.319 local terms energy: -595.378127 where: bonds (distance) C4'-P energy: -135.497 bonds (distance) P-C4' energy: -127.495 flat angles C4'-P-C4' energy: -135.982 flat angles P-C4'-P energy: -78.245 tors. eta vs tors. theta energy: -118.159 Dist. restrs. and SS energy: 28.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -1506.997741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.997741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.686684 (E_RNA) where: Base-Base interactions energy: -1018.463 where: short stacking energy: -425.841 Base-Backbone interact. energy: -3.716 local terms energy: -533.508113 where: bonds (distance) C4'-P energy: -126.676 bonds (distance) P-C4' energy: -130.494 flat angles C4'-P-C4' energy: -106.554 flat angles P-C4'-P energy: -79.013 tors. eta vs tors. theta energy: -90.771 Dist. restrs. and SS energy: 48.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -1378.051643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.051643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.651880 (E_RNA) where: Base-Base interactions energy: -902.767 where: short stacking energy: -392.560 Base-Backbone interact. energy: -0.317 local terms energy: -528.567155 where: bonds (distance) C4'-P energy: -121.281 bonds (distance) P-C4' energy: -131.544 flat angles C4'-P-C4' energy: -135.126 flat angles P-C4'-P energy: -51.855 tors. eta vs tors. theta energy: -88.761 Dist. restrs. and SS energy: 53.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -1269.575223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.575223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.123172 (E_RNA) where: Base-Base interactions energy: -849.117 where: short stacking energy: -392.557 Base-Backbone interact. energy: -0.934 local terms energy: -482.072074 where: bonds (distance) C4'-P energy: -118.879 bonds (distance) P-C4' energy: -108.970 flat angles C4'-P-C4' energy: -109.535 flat angles P-C4'-P energy: -63.023 tors. eta vs tors. theta energy: -81.666 Dist. restrs. and SS energy: 62.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1070.148714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.148714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.590851 (E_RNA) where: Base-Base interactions energy: -689.187 where: short stacking energy: -300.804 Base-Backbone interact. energy: -5.743 local terms energy: -480.661101 where: bonds (distance) C4'-P energy: -121.784 bonds (distance) P-C4' energy: -131.243 flat angles C4'-P-C4' energy: -104.627 flat angles P-C4'-P energy: -71.354 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 105.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2013.086466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.086466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.395257 (E_RNA) where: Base-Base interactions energy: -1389.102 where: short stacking energy: -556.428 Base-Backbone interact. energy: -0.439 local terms energy: -642.853698 where: bonds (distance) C4'-P energy: -144.343 bonds (distance) P-C4' energy: -143.116 flat angles C4'-P-C4' energy: -138.600 flat angles P-C4'-P energy: -87.601 tors. eta vs tors. theta energy: -129.194 Dist. restrs. and SS energy: 19.309 (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: 3 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -1864.186676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.186676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.963503 (E_RNA) where: Base-Base interactions energy: -1263.157 where: short stacking energy: -556.563 Base-Backbone interact. energy: 2.665 local terms energy: -651.472027 where: bonds (distance) C4'-P energy: -131.903 bonds (distance) P-C4' energy: -148.848 flat angles C4'-P-C4' energy: -140.165 flat angles P-C4'-P energy: -94.722 tors. eta vs tors. theta energy: -135.833 Dist. restrs. and SS energy: 47.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -1776.587600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.587600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.631907 (E_RNA) where: Base-Base interactions energy: -1219.167 where: short stacking energy: -509.723 Base-Backbone interact. energy: 0.205 local terms energy: -606.670426 where: bonds (distance) C4'-P energy: -129.400 bonds (distance) P-C4' energy: -133.658 flat angles C4'-P-C4' energy: -139.431 flat angles P-C4'-P energy: -85.067 tors. eta vs tors. theta energy: -119.114 Dist. restrs. and SS energy: 49.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -1690.427893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.427893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.212915 (E_RNA) where: Base-Base interactions energy: -1141.511 where: short stacking energy: -466.640 Base-Backbone interact. energy: -3.687 local terms energy: -576.014961 where: bonds (distance) C4'-P energy: -117.415 bonds (distance) P-C4' energy: -134.310 flat angles C4'-P-C4' energy: -129.313 flat angles P-C4'-P energy: -84.505 tors. eta vs tors. theta energy: -110.472 Dist. restrs. and SS energy: 30.785 (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: 24 Temperature: 1.157143 Total energy: -1529.328594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.328594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.631137 (E_RNA) where: Base-Base interactions energy: -1033.305 where: short stacking energy: -453.661 Base-Backbone interact. energy: -6.335 local terms energy: -541.991176 where: bonds (distance) C4'-P energy: -115.609 bonds (distance) P-C4' energy: -132.630 flat angles C4'-P-C4' energy: -136.467 flat angles P-C4'-P energy: -61.440 tors. eta vs tors. theta energy: -95.846 Dist. restrs. and SS energy: 52.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -1465.396966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.396966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.483092 (E_RNA) where: Base-Base interactions energy: -1008.165 where: short stacking energy: -431.301 Base-Backbone interact. energy: -1.343 local terms energy: -505.974179 where: bonds (distance) C4'-P energy: -113.628 bonds (distance) P-C4' energy: -136.356 flat angles C4'-P-C4' energy: -114.487 flat angles P-C4'-P energy: -50.258 tors. eta vs tors. theta energy: -91.246 Dist. restrs. and SS energy: 50.086 (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: 24 Temperature: 1.285714 Total energy: -1290.369238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.369238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.798355 (E_RNA) where: Base-Base interactions energy: -877.901 where: short stacking energy: -394.447 Base-Backbone interact. energy: 0.521 local terms energy: -472.418678 where: bonds (distance) C4'-P energy: -116.932 bonds (distance) P-C4' energy: -98.478 flat angles C4'-P-C4' energy: -110.482 flat angles P-C4'-P energy: -59.407 tors. eta vs tors. theta energy: -87.120 Dist. restrs. and SS energy: 59.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1138.435428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.435428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.085856 (E_RNA) where: Base-Base interactions energy: -746.276 where: short stacking energy: -312.315 Base-Backbone interact. energy: 0.826 local terms energy: -457.636113 where: bonds (distance) C4'-P energy: -122.417 bonds (distance) P-C4' energy: -106.860 flat angles C4'-P-C4' energy: -115.472 flat angles P-C4'-P energy: -57.874 tors. eta vs tors. theta energy: -55.013 Dist. restrs. and SS energy: 64.650 (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: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2036.027031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.027031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.371916 (E_RNA) where: Base-Base interactions energy: -1419.577 where: short stacking energy: -568.873 Base-Backbone interact. energy: -1.900 local terms energy: -630.895451 where: bonds (distance) C4'-P energy: -129.973 bonds (distance) P-C4' energy: -137.810 flat angles C4'-P-C4' energy: -138.036 flat angles P-C4'-P energy: -91.324 tors. eta vs tors. theta energy: -133.752 Dist. restrs. and SS energy: 16.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -1850.646382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.646382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.878904 (E_RNA) where: Base-Base interactions energy: -1226.089 where: short stacking energy: -544.481 Base-Backbone interact. energy: 0.056 local terms energy: -668.845769 where: bonds (distance) C4'-P energy: -152.359 bonds (distance) P-C4' energy: -146.874 flat angles C4'-P-C4' energy: -148.736 flat angles P-C4'-P energy: -91.315 tors. eta vs tors. theta energy: -129.562 Dist. restrs. and SS energy: 44.233 (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: 2 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -1786.642461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.642461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.323127 (E_RNA) where: Base-Base interactions energy: -1209.070 where: short stacking energy: -505.081 Base-Backbone interact. energy: -2.806 local terms energy: -619.447319 where: bonds (distance) C4'-P energy: -137.188 bonds (distance) P-C4' energy: -148.927 flat angles C4'-P-C4' energy: -143.023 flat angles P-C4'-P energy: -75.823 tors. eta vs tors. theta energy: -114.486 Dist. restrs. and SS energy: 44.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -1673.085097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.085097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.580588 (E_RNA) where: Base-Base interactions energy: -1133.707 where: short stacking energy: -476.230 Base-Backbone interact. energy: 3.406 local terms energy: -574.279647 where: bonds (distance) C4'-P energy: -133.420 bonds (distance) P-C4' energy: -129.932 flat angles C4'-P-C4' energy: -119.068 flat angles P-C4'-P energy: -80.565 tors. eta vs tors. theta energy: -111.294 Dist. restrs. and SS energy: 31.495 (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: 7 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -1589.717081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.717081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.198576 (E_RNA) where: Base-Base interactions energy: -1048.937 where: short stacking energy: -463.383 Base-Backbone interact. energy: 3.758 local terms energy: -591.019721 where: bonds (distance) C4'-P energy: -133.762 bonds (distance) P-C4' energy: -145.856 flat angles C4'-P-C4' energy: -132.296 flat angles P-C4'-P energy: -81.685 tors. eta vs tors. theta energy: -97.421 Dist. restrs. and SS energy: 46.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -1483.776424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.776424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.621325 (E_RNA) where: Base-Base interactions energy: -1022.278 where: short stacking energy: -444.036 Base-Backbone interact. energy: -1.515 local terms energy: -513.828184 where: bonds (distance) C4'-P energy: -119.150 bonds (distance) P-C4' energy: -117.642 flat angles C4'-P-C4' energy: -122.816 flat angles P-C4'-P energy: -62.117 tors. eta vs tors. theta energy: -92.103 Dist. restrs. and SS energy: 53.845 (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: 25 Temperature: 1.285714 Total energy: -1271.113955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.113955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.193764 (E_RNA) where: Base-Base interactions energy: -835.208 where: short stacking energy: -365.463 Base-Backbone interact. energy: -2.837 local terms energy: -499.148982 where: bonds (distance) C4'-P energy: -108.190 bonds (distance) P-C4' energy: -115.199 flat angles C4'-P-C4' energy: -126.928 flat angles P-C4'-P energy: -63.298 tors. eta vs tors. theta energy: -85.534 Dist. restrs. and SS energy: 66.080 (S_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: 25 Temperature: 1.350000 Total energy: -1137.004636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.004636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.211893 (E_RNA) where: Base-Base interactions energy: -774.574 where: short stacking energy: -305.349 Base-Backbone interact. energy: 5.321 local terms energy: -440.958820 where: bonds (distance) C4'-P energy: -97.262 bonds (distance) P-C4' energy: -119.585 flat angles C4'-P-C4' energy: -118.487 flat angles P-C4'-P energy: -50.101 tors. eta vs tors. theta energy: -55.524 Dist. restrs. and SS energy: 73.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2066.539326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.539326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.669254 (E_RNA) where: Base-Base interactions energy: -1407.279 where: short stacking energy: -606.583 Base-Backbone interact. energy: -5.488 local terms energy: -682.902332 where: bonds (distance) C4'-P energy: -138.406 bonds (distance) P-C4' energy: -161.559 flat angles C4'-P-C4' energy: -152.752 flat angles P-C4'-P energy: -89.787 tors. eta vs tors. theta energy: -140.399 Dist. restrs. and SS energy: 29.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -1863.683967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.683967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.309306 (E_RNA) where: Base-Base interactions energy: -1245.452 where: short stacking energy: -547.072 Base-Backbone interact. energy: -1.749 local terms energy: -661.108774 where: bonds (distance) C4'-P energy: -132.018 bonds (distance) P-C4' energy: -158.991 flat angles C4'-P-C4' energy: -142.827 flat angles P-C4'-P energy: -93.860 tors. eta vs tors. theta energy: -133.413 Dist. restrs. and SS energy: 44.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -1813.841769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.841769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.779022 (E_RNA) where: Base-Base interactions energy: -1233.879 where: short stacking energy: -522.489 Base-Backbone interact. energy: 0.105 local terms energy: -624.005043 where: bonds (distance) C4'-P energy: -144.966 bonds (distance) P-C4' energy: -130.281 flat angles C4'-P-C4' energy: -144.485 flat angles P-C4'-P energy: -85.679 tors. eta vs tors. theta energy: -118.594 Dist. restrs. and SS energy: 43.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -1714.393046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.393046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.156766 (E_RNA) where: Base-Base interactions energy: -1140.658 where: short stacking energy: -491.303 Base-Backbone interact. energy: -2.559 local terms energy: -600.940634 where: bonds (distance) C4'-P energy: -127.922 bonds (distance) P-C4' energy: -138.725 flat angles C4'-P-C4' energy: -135.777 flat angles P-C4'-P energy: -72.464 tors. eta vs tors. theta energy: -126.053 Dist. restrs. and SS energy: 29.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -1511.908064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.908064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.159876 (E_RNA) where: Base-Base interactions energy: -1023.964 where: short stacking energy: -467.487 Base-Backbone interact. energy: 5.854 local terms energy: -545.049564 where: bonds (distance) C4'-P energy: -128.542 bonds (distance) P-C4' energy: -110.732 flat angles C4'-P-C4' energy: -123.856 flat angles P-C4'-P energy: -76.072 tors. eta vs tors. theta energy: -105.848 Dist. restrs. and SS energy: 51.252 (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: 5 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -1447.905887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.905887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.956407 (E_RNA) where: Base-Base interactions energy: -976.795 where: short stacking energy: -433.896 Base-Backbone interact. energy: -0.946 local terms energy: -531.215172 where: bonds (distance) C4'-P energy: -119.948 bonds (distance) P-C4' energy: -115.224 flat angles C4'-P-C4' energy: -143.154 flat angles P-C4'-P energy: -62.802 tors. eta vs tors. theta energy: -90.088 Dist. restrs. and SS energy: 61.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -1204.809492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.809492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.506515 (E_RNA) where: Base-Base interactions energy: -806.588 where: short stacking energy: -377.053 Base-Backbone interact. energy: -1.357 local terms energy: -465.561593 where: bonds (distance) C4'-P energy: -114.108 bonds (distance) P-C4' energy: -89.958 flat angles C4'-P-C4' energy: -125.996 flat angles P-C4'-P energy: -66.600 tors. eta vs tors. theta energy: -68.899 Dist. restrs. and SS energy: 68.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1158.344686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.344686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.331474 (E_RNA) where: Base-Base interactions energy: -778.454 where: short stacking energy: -320.426 Base-Backbone interact. energy: -2.606 local terms energy: -448.271776 where: bonds (distance) C4'-P energy: -111.959 bonds (distance) P-C4' energy: -124.684 flat angles C4'-P-C4' energy: -103.871 flat angles P-C4'-P energy: -62.879 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 70.987 (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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2088.829775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.829775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.910092 (E_RNA) where: Base-Base interactions energy: -1428.859 where: short stacking energy: -586.736 Base-Backbone interact. energy: -1.456 local terms energy: -677.595316 where: bonds (distance) C4'-P energy: -152.384 bonds (distance) P-C4' energy: -146.686 flat angles C4'-P-C4' energy: -146.041 flat angles P-C4'-P energy: -91.499 tors. eta vs tors. theta energy: -140.984 Dist. restrs. and SS energy: 19.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -1859.810712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.810712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.203125 (E_RNA) where: Base-Base interactions energy: -1263.067 where: short stacking energy: -550.040 Base-Backbone interact. energy: -3.179 local terms energy: -633.957247 where: bonds (distance) C4'-P energy: -134.533 bonds (distance) P-C4' energy: -133.714 flat angles C4'-P-C4' energy: -153.508 flat angles P-C4'-P energy: -81.890 tors. eta vs tors. theta energy: -130.312 Dist. restrs. and SS energy: 40.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -1809.741188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.741188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.860594 (E_RNA) where: Base-Base interactions energy: -1245.126 where: short stacking energy: -524.359 Base-Backbone interact. energy: -2.016 local terms energy: -611.718152 where: bonds (distance) C4'-P energy: -138.158 bonds (distance) P-C4' energy: -128.067 flat angles C4'-P-C4' energy: -138.071 flat angles P-C4'-P energy: -83.333 tors. eta vs tors. theta energy: -124.089 Dist. restrs. and SS energy: 49.119 (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: 1 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -1765.316358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.316358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.621038 (E_RNA) where: Base-Base interactions energy: -1225.898 where: short stacking energy: -474.513 Base-Backbone interact. energy: -1.745 local terms energy: -560.977877 where: bonds (distance) C4'-P energy: -129.219 bonds (distance) P-C4' energy: -117.067 flat angles C4'-P-C4' energy: -119.239 flat angles P-C4'-P energy: -62.439 tors. eta vs tors. theta energy: -133.014 Dist. restrs. and SS energy: 23.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -1460.083091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.083091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.497707 (E_RNA) where: Base-Base interactions energy: -985.833 where: short stacking energy: -440.744 Base-Backbone interact. energy: -1.594 local terms energy: -520.071221 where: bonds (distance) C4'-P energy: -108.090 bonds (distance) P-C4' energy: -132.780 flat angles C4'-P-C4' energy: -130.749 flat angles P-C4'-P energy: -49.094 tors. eta vs tors. theta energy: -99.359 Dist. restrs. and SS energy: 47.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -1456.787737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.787737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.843175 (E_RNA) where: Base-Base interactions energy: -979.147 where: short stacking energy: -409.827 Base-Backbone interact. energy: 0.362 local terms energy: -528.058275 where: bonds (distance) C4'-P energy: -136.591 bonds (distance) P-C4' energy: -126.855 flat angles C4'-P-C4' energy: -114.784 flat angles P-C4'-P energy: -69.535 tors. eta vs tors. theta energy: -80.294 Dist. restrs. and SS energy: 50.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -1273.985212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.985212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.649008 (E_RNA) where: Base-Base interactions energy: -876.412 where: short stacking energy: -376.491 Base-Backbone interact. energy: -0.586 local terms energy: -450.650354 where: bonds (distance) C4'-P energy: -106.102 bonds (distance) P-C4' energy: -105.316 flat angles C4'-P-C4' energy: -126.981 flat angles P-C4'-P energy: -47.346 tors. eta vs tors. theta energy: -64.905 Dist. restrs. and SS energy: 53.664 (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: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1175.899023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.899023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.127892 (E_RNA) where: Base-Base interactions energy: -793.618 where: short stacking energy: -355.397 Base-Backbone interact. energy: 5.285 local terms energy: -449.794314 where: bonds (distance) C4'-P energy: -121.405 bonds (distance) P-C4' energy: -107.220 flat angles C4'-P-C4' energy: -119.053 flat angles P-C4'-P energy: -50.313 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 62.229 (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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2173.212471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.212471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.650569 (E_RNA) where: Base-Base interactions energy: -1520.653 where: short stacking energy: -616.593 Base-Backbone interact. energy: -0.958 local terms energy: -669.040370 where: bonds (distance) C4'-P energy: -147.574 bonds (distance) P-C4' energy: -137.015 flat angles C4'-P-C4' energy: -149.914 flat angles P-C4'-P energy: -91.267 tors. eta vs tors. theta energy: -143.271 Dist. restrs. and SS energy: 17.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -1900.771878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.771878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.495119 (E_RNA) where: Base-Base interactions energy: -1294.592 where: short stacking energy: -550.732 Base-Backbone interact. energy: -3.283 local terms energy: -639.620279 where: bonds (distance) C4'-P energy: -137.838 bonds (distance) P-C4' energy: -142.063 flat angles C4'-P-C4' energy: -135.845 flat angles P-C4'-P energy: -87.781 tors. eta vs tors. theta energy: -136.092 Dist. restrs. and SS energy: 36.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -1821.097020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.097020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.167119 (E_RNA) where: Base-Base interactions energy: -1252.447 where: short stacking energy: -540.757 Base-Backbone interact. energy: -0.147 local terms energy: -621.572939 where: bonds (distance) C4'-P energy: -146.897 bonds (distance) P-C4' energy: -114.285 flat angles C4'-P-C4' energy: -146.842 flat angles P-C4'-P energy: -86.386 tors. eta vs tors. theta energy: -127.163 Dist. restrs. and SS energy: 53.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -1792.866508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.866508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.864556 (E_RNA) where: Base-Base interactions energy: -1255.043 where: short stacking energy: -520.323 Base-Backbone interact. energy: -0.726 local terms energy: -566.095583 where: bonds (distance) C4'-P energy: -135.655 bonds (distance) P-C4' energy: -110.497 flat angles C4'-P-C4' energy: -137.040 flat angles P-C4'-P energy: -58.507 tors. eta vs tors. theta energy: -124.397 Dist. restrs. and SS energy: 28.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -1519.622530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.622530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.760896 (E_RNA) where: Base-Base interactions energy: -1030.789 where: short stacking energy: -418.581 Base-Backbone interact. energy: -1.159 local terms energy: -534.813185 where: bonds (distance) C4'-P energy: -111.608 bonds (distance) P-C4' energy: -121.854 flat angles C4'-P-C4' energy: -127.830 flat angles P-C4'-P energy: -88.621 tors. eta vs tors. theta energy: -84.900 Dist. restrs. and SS energy: 47.138 (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: 5 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -1468.888830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.888830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.034251 (E_RNA) where: Base-Base interactions energy: -1018.740 where: short stacking energy: -414.457 Base-Backbone interact. energy: -2.812 local terms energy: -495.481655 where: bonds (distance) C4'-P energy: -117.249 bonds (distance) P-C4' energy: -105.923 flat angles C4'-P-C4' energy: -129.424 flat angles P-C4'-P energy: -54.540 tors. eta vs tors. theta energy: -88.346 Dist. restrs. and SS energy: 48.145 (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: 8 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -1303.463752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.463752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.719507 (E_RNA) where: Base-Base interactions energy: -900.579 where: short stacking energy: -374.116 Base-Backbone interact. energy: 3.680 local terms energy: -462.820216 where: bonds (distance) C4'-P energy: -110.259 bonds (distance) P-C4' energy: -123.723 flat angles C4'-P-C4' energy: -94.898 flat angles P-C4'-P energy: -54.810 tors. eta vs tors. theta energy: -79.130 Dist. restrs. and SS energy: 56.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1189.964961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.964961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.865093 (E_RNA) where: Base-Base interactions energy: -788.638 where: short stacking energy: -334.484 Base-Backbone interact. energy: -4.153 local terms energy: -463.073889 where: bonds (distance) C4'-P energy: -124.449 bonds (distance) P-C4' energy: -112.568 flat angles C4'-P-C4' energy: -107.643 flat angles P-C4'-P energy: -58.987 tors. eta vs tors. theta energy: -59.427 Dist. restrs. and SS energy: 65.900 (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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2176.525736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.525736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.160824 (E_RNA) where: Base-Base interactions energy: -1520.542 where: short stacking energy: -624.312 Base-Backbone interact. energy: -3.831 local terms energy: -668.787837 where: bonds (distance) C4'-P energy: -147.135 bonds (distance) P-C4' energy: -138.779 flat angles C4'-P-C4' energy: -151.482 flat angles P-C4'-P energy: -91.031 tors. eta vs tors. theta energy: -140.360 Dist. restrs. and SS energy: 16.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -1908.849125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.849125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.730288 (E_RNA) where: Base-Base interactions energy: -1306.027 where: short stacking energy: -579.136 Base-Backbone interact. energy: -3.364 local terms energy: -634.339146 where: bonds (distance) C4'-P energy: -137.346 bonds (distance) P-C4' energy: -143.292 flat angles C4'-P-C4' energy: -135.667 flat angles P-C4'-P energy: -88.548 tors. eta vs tors. theta energy: -129.486 Dist. restrs. and SS energy: 34.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -1830.873573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.873573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.439952 (E_RNA) where: Base-Base interactions energy: -1247.913 where: short stacking energy: -512.043 Base-Backbone interact. energy: -0.405 local terms energy: -628.121963 where: bonds (distance) C4'-P energy: -129.032 bonds (distance) P-C4' energy: -131.024 flat angles C4'-P-C4' energy: -154.941 flat angles P-C4'-P energy: -82.341 tors. eta vs tors. theta energy: -130.784 Dist. restrs. and SS energy: 45.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -1843.489974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.489974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.694037 (E_RNA) where: Base-Base interactions energy: -1250.264 where: short stacking energy: -515.554 Base-Backbone interact. energy: -2.579 local terms energy: -618.851593 where: bonds (distance) C4'-P energy: -139.686 bonds (distance) P-C4' energy: -145.944 flat angles C4'-P-C4' energy: -128.201 flat angles P-C4'-P energy: -85.463 tors. eta vs tors. theta energy: -119.558 Dist. restrs. and SS energy: 28.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -1520.504701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.504701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.716713 (E_RNA) where: Base-Base interactions energy: -1022.783 where: short stacking energy: -431.708 Base-Backbone interact. energy: 1.423 local terms energy: -543.356232 where: bonds (distance) C4'-P energy: -130.732 bonds (distance) P-C4' energy: -137.602 flat angles C4'-P-C4' energy: -108.810 flat angles P-C4'-P energy: -92.106 tors. eta vs tors. theta energy: -74.106 Dist. restrs. and SS energy: 44.212 (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: 5 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -1446.558544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.558544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.479635 (E_RNA) where: Base-Base interactions energy: -997.464 where: short stacking energy: -416.067 Base-Backbone interact. energy: -0.434 local terms energy: -501.581320 where: bonds (distance) C4'-P energy: -107.448 bonds (distance) P-C4' energy: -118.398 flat angles C4'-P-C4' energy: -127.353 flat angles P-C4'-P energy: -66.756 tors. eta vs tors. theta energy: -81.626 Dist. restrs. and SS energy: 52.921 (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: 8 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -1244.000959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.000959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.403717 (E_RNA) where: Base-Base interactions energy: -860.368 where: short stacking energy: -350.326 Base-Backbone interact. energy: -4.490 local terms energy: -456.545375 where: bonds (distance) C4'-P energy: -103.964 bonds (distance) P-C4' energy: -103.328 flat angles C4'-P-C4' energy: -133.630 flat angles P-C4'-P energy: -58.710 tors. eta vs tors. theta energy: -56.914 Dist. restrs. and SS energy: 77.403 (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: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1170.265683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.265683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.752143 (E_RNA) where: Base-Base interactions energy: -795.827 where: short stacking energy: -357.254 Base-Backbone interact. energy: -2.480 local terms energy: -441.445492 where: bonds (distance) C4'-P energy: -97.248 bonds (distance) P-C4' energy: -112.985 flat angles C4'-P-C4' energy: -102.873 flat angles P-C4'-P energy: -65.889 tors. eta vs tors. theta energy: -62.451 Dist. restrs. and SS energy: 69.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2148.745775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.745775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.032894 (E_RNA) where: Base-Base interactions energy: -1489.544 where: short stacking energy: -602.539 Base-Backbone interact. energy: -0.647 local terms energy: -670.842148 where: bonds (distance) C4'-P energy: -139.962 bonds (distance) P-C4' energy: -146.426 flat angles C4'-P-C4' energy: -162.296 flat angles P-C4'-P energy: -86.120 tors. eta vs tors. theta energy: -136.039 Dist. restrs. and SS energy: 12.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -1880.682105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.682105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.792504 (E_RNA) where: Base-Base interactions energy: -1275.074 where: short stacking energy: -571.929 Base-Backbone interact. energy: 0.909 local terms energy: -645.627601 where: bonds (distance) C4'-P energy: -141.090 bonds (distance) P-C4' energy: -148.513 flat angles C4'-P-C4' energy: -136.505 flat angles P-C4'-P energy: -81.115 tors. eta vs tors. theta energy: -138.405 Dist. restrs. and SS energy: 39.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -1869.178302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.178302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.561304 (E_RNA) where: Base-Base interactions energy: -1284.636 where: short stacking energy: -532.110 Base-Backbone interact. energy: -2.536 local terms energy: -606.388445 where: bonds (distance) C4'-P energy: -125.759 bonds (distance) P-C4' energy: -138.411 flat angles C4'-P-C4' energy: -139.886 flat angles P-C4'-P energy: -74.495 tors. eta vs tors. theta energy: -127.838 Dist. restrs. and SS energy: 24.383 (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: 2 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -1760.784474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.784474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.196025 (E_RNA) where: Base-Base interactions energy: -1219.651 where: short stacking energy: -490.833 Base-Backbone interact. energy: 1.760 local terms energy: -593.305131 where: bonds (distance) C4'-P energy: -136.443 bonds (distance) P-C4' energy: -123.481 flat angles C4'-P-C4' energy: -126.779 flat angles P-C4'-P energy: -97.805 tors. eta vs tors. theta energy: -108.796 Dist. restrs. and SS energy: 50.412 (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: 30 Temperature: 1.157143 Total energy: -1511.252938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.252938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.958459 (E_RNA) where: Base-Base interactions energy: -1021.637 where: short stacking energy: -427.902 Base-Backbone interact. energy: -2.685 local terms energy: -523.636458 where: bonds (distance) C4'-P energy: -112.495 bonds (distance) P-C4' energy: -130.700 flat angles C4'-P-C4' energy: -136.856 flat angles P-C4'-P energy: -56.766 tors. eta vs tors. theta energy: -86.819 Dist. restrs. and SS energy: 36.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -1472.620956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.620956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.120938 (E_RNA) where: Base-Base interactions energy: -1033.285 where: short stacking energy: -422.364 Base-Backbone interact. energy: -0.951 local terms energy: -486.884961 where: bonds (distance) C4'-P energy: -124.294 bonds (distance) P-C4' energy: -111.981 flat angles C4'-P-C4' energy: -111.953 flat angles P-C4'-P energy: -45.620 tors. eta vs tors. theta energy: -93.037 Dist. restrs. and SS energy: 48.500 (S_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: 30 Temperature: 1.285714 Total energy: -1222.410601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.410601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.862524 (E_RNA) where: Base-Base interactions energy: -818.353 where: short stacking energy: -319.332 Base-Backbone interact. energy: -0.519 local terms energy: -453.990313 where: bonds (distance) C4'-P energy: -120.508 bonds (distance) P-C4' energy: -113.749 flat angles C4'-P-C4' energy: -100.494 flat angles P-C4'-P energy: -69.452 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 50.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1139.679290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.679290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.903699 (E_RNA) where: Base-Base interactions energy: -747.677 where: short stacking energy: -326.522 Base-Backbone interact. energy: -0.272 local terms energy: -466.954708 where: bonds (distance) C4'-P energy: -107.804 bonds (distance) P-C4' energy: -122.192 flat angles C4'-P-C4' energy: -119.022 flat angles P-C4'-P energy: -56.484 tors. eta vs tors. theta energy: -61.453 Dist. restrs. and SS energy: 75.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2158.196185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.196185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.855340 (E_RNA) where: Base-Base interactions energy: -1507.416 where: short stacking energy: -623.353 Base-Backbone interact. energy: -3.034 local terms energy: -662.405324 where: bonds (distance) C4'-P energy: -139.972 bonds (distance) P-C4' energy: -141.457 flat angles C4'-P-C4' energy: -156.821 flat angles P-C4'-P energy: -83.102 tors. eta vs tors. theta energy: -141.054 Dist. restrs. and SS energy: 14.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -1888.212891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.212891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.012542 (E_RNA) where: Base-Base interactions energy: -1269.411 where: short stacking energy: -552.156 Base-Backbone interact. energy: -2.081 local terms energy: -650.520597 where: bonds (distance) C4'-P energy: -135.796 bonds (distance) P-C4' energy: -139.383 flat angles C4'-P-C4' energy: -145.266 flat angles P-C4'-P energy: -90.228 tors. eta vs tors. theta energy: -139.848 Dist. restrs. and SS energy: 33.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -1888.667346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.667346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.317636 (E_RNA) where: Base-Base interactions energy: -1299.096 where: short stacking energy: -544.738 Base-Backbone interact. energy: -1.686 local terms energy: -610.535722 where: bonds (distance) C4'-P energy: -125.447 bonds (distance) P-C4' energy: -143.272 flat angles C4'-P-C4' energy: -138.053 flat angles P-C4'-P energy: -74.674 tors. eta vs tors. theta energy: -129.089 Dist. restrs. and SS energy: 22.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -1761.199722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.199722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.225054 (E_RNA) where: Base-Base interactions energy: -1208.210 where: short stacking energy: -489.609 Base-Backbone interact. energy: -2.530 local terms energy: -606.485309 where: bonds (distance) C4'-P energy: -134.377 bonds (distance) P-C4' energy: -124.753 flat angles C4'-P-C4' energy: -144.421 flat angles P-C4'-P energy: -83.938 tors. eta vs tors. theta energy: -118.996 Dist. restrs. and SS energy: 56.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -1505.861968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.861968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.535900 (E_RNA) where: Base-Base interactions energy: -1019.429 where: short stacking energy: -394.593 Base-Backbone interact. energy: -2.925 local terms energy: -520.181565 where: bonds (distance) C4'-P energy: -118.627 bonds (distance) P-C4' energy: -129.892 flat angles C4'-P-C4' energy: -124.758 flat angles P-C4'-P energy: -58.102 tors. eta vs tors. theta energy: -88.803 Dist. restrs. and SS energy: 36.674 (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: 5 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -1479.492844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.492844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.480138 (E_RNA) where: Base-Base interactions energy: -1008.701 where: short stacking energy: -438.389 Base-Backbone interact. energy: -2.399 local terms energy: -523.380502 where: bonds (distance) C4'-P energy: -116.858 bonds (distance) P-C4' energy: -117.247 flat angles C4'-P-C4' energy: -135.190 flat angles P-C4'-P energy: -70.058 tors. eta vs tors. theta energy: -84.028 Dist. restrs. and SS energy: 54.987 (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: 8 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -1267.129108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.129108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.686261 (E_RNA) where: Base-Base interactions energy: -870.759 where: short stacking energy: -366.989 Base-Backbone interact. energy: 0.118 local terms energy: -464.045430 where: bonds (distance) C4'-P energy: -98.398 bonds (distance) P-C4' energy: -123.420 flat angles C4'-P-C4' energy: -109.447 flat angles P-C4'-P energy: -62.983 tors. eta vs tors. theta energy: -69.797 Dist. restrs. and SS energy: 67.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1169.277230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.277230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.455048 (E_RNA) where: Base-Base interactions energy: -789.046 where: short stacking energy: -335.810 Base-Backbone interact. energy: 1.795 local terms energy: -441.204728 where: bonds (distance) C4'-P energy: -110.837 bonds (distance) P-C4' energy: -120.634 flat angles C4'-P-C4' energy: -101.251 flat angles P-C4'-P energy: -47.502 tors. eta vs tors. theta energy: -60.980 Dist. restrs. and SS energy: 59.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2148.746822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.746822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.972771 (E_RNA) where: Base-Base interactions energy: -1497.730 where: short stacking energy: -615.145 Base-Backbone interact. energy: -4.918 local terms energy: -663.325284 where: bonds (distance) C4'-P energy: -138.391 bonds (distance) P-C4' energy: -154.164 flat angles C4'-P-C4' energy: -142.126 flat angles P-C4'-P energy: -92.345 tors. eta vs tors. theta energy: -136.299 Dist. restrs. and SS energy: 17.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -1894.685278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.685278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.825363 (E_RNA) where: Base-Base interactions energy: -1289.049 where: short stacking energy: -536.611 Base-Backbone interact. energy: -3.841 local terms energy: -636.934743 where: bonds (distance) C4'-P energy: -124.579 bonds (distance) P-C4' energy: -135.821 flat angles C4'-P-C4' energy: -142.976 flat angles P-C4'-P energy: -90.872 tors. eta vs tors. theta energy: -142.687 Dist. restrs. and SS energy: 35.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -1974.670884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.670884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.937455 (E_RNA) where: Base-Base interactions energy: -1362.842 where: short stacking energy: -549.092 Base-Backbone interact. energy: -0.575 local terms energy: -633.519716 where: bonds (distance) C4'-P energy: -138.290 bonds (distance) P-C4' energy: -136.504 flat angles C4'-P-C4' energy: -152.355 flat angles P-C4'-P energy: -80.922 tors. eta vs tors. theta energy: -125.447 Dist. restrs. and SS energy: 22.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -1758.776288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.776288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.686474 (E_RNA) where: Base-Base interactions energy: -1189.067 where: short stacking energy: -491.574 Base-Backbone interact. energy: -3.520 local terms energy: -616.099832 where: bonds (distance) C4'-P energy: -133.745 bonds (distance) P-C4' energy: -131.500 flat angles C4'-P-C4' energy: -123.724 flat angles P-C4'-P energy: -88.608 tors. eta vs tors. theta energy: -138.522 Dist. restrs. and SS energy: 49.910 (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: 7 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -1582.216452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.216452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.010492 (E_RNA) where: Base-Base interactions energy: -1043.769 where: short stacking energy: -420.398 Base-Backbone interact. energy: 1.137 local terms energy: -578.378291 where: bonds (distance) C4'-P energy: -141.671 bonds (distance) P-C4' energy: -135.663 flat angles C4'-P-C4' energy: -136.064 flat angles P-C4'-P energy: -78.860 tors. eta vs tors. theta energy: -86.120 Dist. restrs. and SS energy: 38.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -1469.378818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.378818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.609886 (E_RNA) where: Base-Base interactions energy: -1006.928 where: short stacking energy: -419.606 Base-Backbone interact. energy: 2.900 local terms energy: -521.581896 where: bonds (distance) C4'-P energy: -113.463 bonds (distance) P-C4' energy: -140.136 flat angles C4'-P-C4' energy: -119.559 flat angles P-C4'-P energy: -57.509 tors. eta vs tors. theta energy: -90.916 Dist. restrs. and SS energy: 56.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -1300.060017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.060017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.054167 (E_RNA) where: Base-Base interactions energy: -879.974 where: short stacking energy: -371.782 Base-Backbone interact. energy: 3.622 local terms energy: -478.702451 where: bonds (distance) C4'-P energy: -115.514 bonds (distance) P-C4' energy: -119.539 flat angles C4'-P-C4' energy: -114.851 flat angles P-C4'-P energy: -66.462 tors. eta vs tors. theta energy: -62.336 Dist. restrs. and SS energy: 54.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1179.868174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.868174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.584624 (E_RNA) where: Base-Base interactions energy: -787.510 where: short stacking energy: -320.587 Base-Backbone interact. energy: 2.580 local terms energy: -460.654478 where: bonds (distance) C4'-P energy: -120.108 bonds (distance) P-C4' energy: -99.880 flat angles C4'-P-C4' energy: -116.452 flat angles P-C4'-P energy: -73.180 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 65.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2122.207341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.207341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.173568 (E_RNA) where: Base-Base interactions energy: -1454.069 where: short stacking energy: -595.065 Base-Backbone interact. energy: -2.164 local terms energy: -684.940738 where: bonds (distance) C4'-P energy: -155.443 bonds (distance) P-C4' energy: -137.388 flat angles C4'-P-C4' energy: -149.053 flat angles P-C4'-P energy: -105.196 tors. eta vs tors. theta energy: -137.861 Dist. restrs. and SS energy: 18.966 (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: 1 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -2037.147470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.147470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.843915 (E_RNA) where: Base-Base interactions energy: -1399.787 where: short stacking energy: -560.868 Base-Backbone interact. energy: -1.660 local terms energy: -655.396718 where: bonds (distance) C4'-P energy: -131.868 bonds (distance) P-C4' energy: -153.551 flat angles C4'-P-C4' energy: -152.427 flat angles P-C4'-P energy: -91.846 tors. eta vs tors. theta energy: -125.705 Dist. restrs. and SS energy: 19.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -1863.186966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.186966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.930544 (E_RNA) where: Base-Base interactions energy: -1283.260 where: short stacking energy: -588.850 Base-Backbone interact. energy: 1.539 local terms energy: -619.209770 where: bonds (distance) C4'-P energy: -130.878 bonds (distance) P-C4' energy: -136.064 flat angles C4'-P-C4' energy: -122.222 flat angles P-C4'-P energy: -85.212 tors. eta vs tors. theta energy: -144.834 Dist. restrs. and SS energy: 37.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -1789.412725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.412725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.167931 (E_RNA) where: Base-Base interactions energy: -1267.912 where: short stacking energy: -515.073 Base-Backbone interact. energy: -1.960 local terms energy: -574.296073 where: bonds (distance) C4'-P energy: -119.823 bonds (distance) P-C4' energy: -121.697 flat angles C4'-P-C4' energy: -132.000 flat angles P-C4'-P energy: -76.453 tors. eta vs tors. theta energy: -124.322 Dist. restrs. and SS energy: 54.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -1557.556035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.556035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.319793 (E_RNA) where: Base-Base interactions energy: -1068.361 where: short stacking energy: -448.291 Base-Backbone interact. energy: 0.153 local terms energy: -523.111739 where: bonds (distance) C4'-P energy: -103.091 bonds (distance) P-C4' energy: -136.778 flat angles C4'-P-C4' energy: -120.604 flat angles P-C4'-P energy: -70.014 tors. eta vs tors. theta energy: -92.625 Dist. restrs. and SS energy: 33.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -1542.767580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.767580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.388403 (E_RNA) where: Base-Base interactions energy: -1059.406 where: short stacking energy: -457.127 Base-Backbone interact. energy: -1.555 local terms energy: -527.428023 where: bonds (distance) C4'-P energy: -134.796 bonds (distance) P-C4' energy: -120.313 flat angles C4'-P-C4' energy: -117.563 flat angles P-C4'-P energy: -57.538 tors. eta vs tors. theta energy: -97.218 Dist. restrs. and SS energy: 45.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -1354.702757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.702757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.245674 (E_RNA) where: Base-Base interactions energy: -913.874 where: short stacking energy: -379.102 Base-Backbone interact. energy: 0.718 local terms energy: -506.089307 where: bonds (distance) C4'-P energy: -112.179 bonds (distance) P-C4' energy: -113.773 flat angles C4'-P-C4' energy: -127.110 flat angles P-C4'-P energy: -69.511 tors. eta vs tors. theta energy: -83.516 Dist. restrs. and SS energy: 64.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1158.024650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.024650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.739086 (E_RNA) where: Base-Base interactions energy: -806.988 where: short stacking energy: -281.318 Base-Backbone interact. energy: 2.798 local terms energy: -423.549624 where: bonds (distance) C4'-P energy: -103.373 bonds (distance) P-C4' energy: -122.350 flat angles C4'-P-C4' energy: -102.889 flat angles P-C4'-P energy: -66.289 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 69.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2158.859361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.859361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.638405 (E_RNA) where: Base-Base interactions energy: -1473.417 where: short stacking energy: -594.715 Base-Backbone interact. energy: -1.621 local terms energy: -701.600272 where: bonds (distance) C4'-P energy: -142.910 bonds (distance) P-C4' energy: -153.425 flat angles C4'-P-C4' energy: -157.876 flat angles P-C4'-P energy: -107.693 tors. eta vs tors. theta energy: -139.695 Dist. restrs. and SS energy: 17.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -2064.222945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.222945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.660633 (E_RNA) where: Base-Base interactions energy: -1404.207 where: short stacking energy: -591.275 Base-Backbone interact. energy: -2.854 local terms energy: -674.599971 where: bonds (distance) C4'-P energy: -136.942 bonds (distance) P-C4' energy: -158.388 flat angles C4'-P-C4' energy: -148.697 flat angles P-C4'-P energy: -80.177 tors. eta vs tors. theta energy: -150.396 Dist. restrs. and SS energy: 17.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -1853.546417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.546417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.528446 (E_RNA) where: Base-Base interactions energy: -1240.883 where: short stacking energy: -533.719 Base-Backbone interact. energy: -2.542 local terms energy: -647.103384 where: bonds (distance) C4'-P energy: -127.775 bonds (distance) P-C4' energy: -145.920 flat angles C4'-P-C4' energy: -146.525 flat angles P-C4'-P energy: -87.101 tors. eta vs tors. theta energy: -139.783 Dist. restrs. and SS energy: 36.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -1785.618228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.618228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.325623 (E_RNA) where: Base-Base interactions energy: -1259.055 where: short stacking energy: -514.877 Base-Backbone interact. energy: -3.943 local terms energy: -567.327611 where: bonds (distance) C4'-P energy: -114.143 bonds (distance) P-C4' energy: -129.871 flat angles C4'-P-C4' energy: -127.231 flat angles P-C4'-P energy: -65.579 tors. eta vs tors. theta energy: -130.503 Dist. restrs. and SS energy: 44.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -1584.411427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.411427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.111192 (E_RNA) where: Base-Base interactions energy: -1078.519 where: short stacking energy: -465.302 Base-Backbone interact. energy: 0.527 local terms energy: -553.119161 where: bonds (distance) C4'-P energy: -108.090 bonds (distance) P-C4' energy: -131.637 flat angles C4'-P-C4' energy: -140.694 flat angles P-C4'-P energy: -68.973 tors. eta vs tors. theta energy: -103.726 Dist. restrs. and SS energy: 46.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -1479.467683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.467683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.187459 (E_RNA) where: Base-Base interactions energy: -962.048 where: short stacking energy: -379.943 Base-Backbone interact. energy: -2.089 local terms energy: -565.050534 where: bonds (distance) C4'-P energy: -118.211 bonds (distance) P-C4' energy: -124.570 flat angles C4'-P-C4' energy: -133.001 flat angles P-C4'-P energy: -101.236 tors. eta vs tors. theta energy: -88.033 Dist. restrs. and SS energy: 49.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -1370.049952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.049952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.148843 (E_RNA) where: Base-Base interactions energy: -960.687 where: short stacking energy: -392.594 Base-Backbone interact. energy: -0.677 local terms energy: -466.784734 where: bonds (distance) C4'-P energy: -107.014 bonds (distance) P-C4' energy: -121.390 flat angles C4'-P-C4' energy: -96.678 flat angles P-C4'-P energy: -62.816 tors. eta vs tors. theta energy: -78.887 Dist. restrs. and SS energy: 58.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1200.645177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.645177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.022979 (E_RNA) where: Base-Base interactions energy: -848.340 where: short stacking energy: -391.860 Base-Backbone interact. energy: 0.302 local terms energy: -433.985112 where: bonds (distance) C4'-P energy: -98.412 bonds (distance) P-C4' energy: -97.017 flat angles C4'-P-C4' energy: -94.949 flat angles P-C4'-P energy: -64.810 tors. eta vs tors. theta energy: -78.797 Dist. restrs. and SS energy: 81.378 (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: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2161.933258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.933258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.571314 (E_RNA) where: Base-Base interactions energy: -1479.709 where: short stacking energy: -615.405 Base-Backbone interact. energy: -1.919 local terms energy: -692.943501 where: bonds (distance) C4'-P energy: -158.045 bonds (distance) P-C4' energy: -143.985 flat angles C4'-P-C4' energy: -151.070 flat angles P-C4'-P energy: -100.320 tors. eta vs tors. theta energy: -139.523 Dist. restrs. and SS energy: 12.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -2079.113030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.113030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.078296 (E_RNA) where: Base-Base interactions energy: -1427.203 where: short stacking energy: -587.925 Base-Backbone interact. energy: 0.522 local terms energy: -673.397225 where: bonds (distance) C4'-P energy: -155.061 bonds (distance) P-C4' energy: -154.089 flat angles C4'-P-C4' energy: -149.067 flat angles P-C4'-P energy: -75.453 tors. eta vs tors. theta energy: -139.726 Dist. restrs. and SS energy: 20.965 (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: 3 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -1892.015219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.015219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.901530 (E_RNA) where: Base-Base interactions energy: -1309.137 where: short stacking energy: -577.546 Base-Backbone interact. energy: 1.348 local terms energy: -624.112427 where: bonds (distance) C4'-P energy: -134.180 bonds (distance) P-C4' energy: -144.540 flat angles C4'-P-C4' energy: -131.157 flat angles P-C4'-P energy: -71.608 tors. eta vs tors. theta energy: -142.628 Dist. restrs. and SS energy: 39.886 (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: 2 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -1803.251447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.251447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.878573 (E_RNA) where: Base-Base interactions energy: -1276.552 where: short stacking energy: -513.139 Base-Backbone interact. energy: -1.688 local terms energy: -574.638524 where: bonds (distance) C4'-P energy: -121.322 bonds (distance) P-C4' energy: -142.231 flat angles C4'-P-C4' energy: -129.673 flat angles P-C4'-P energy: -59.445 tors. eta vs tors. theta energy: -121.968 Dist. restrs. and SS energy: 49.627 (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: 35 Temperature: 1.157143 Total energy: -1698.698601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.698601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.177378 (E_RNA) where: Base-Base interactions energy: -1146.394 where: short stacking energy: -512.018 Base-Backbone interact. energy: 0.044 local terms energy: -595.828140 where: bonds (distance) C4'-P energy: -133.875 bonds (distance) P-C4' energy: -130.624 flat angles C4'-P-C4' energy: -137.766 flat angles P-C4'-P energy: -78.774 tors. eta vs tors. theta energy: -114.789 Dist. restrs. and SS energy: 43.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -1468.788749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.788749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.772558 (E_RNA) where: Base-Base interactions energy: -946.812 where: short stacking energy: -400.587 Base-Backbone interact. energy: -1.687 local terms energy: -557.273776 where: bonds (distance) C4'-P energy: -112.483 bonds (distance) P-C4' energy: -126.175 flat angles C4'-P-C4' energy: -134.262 flat angles P-C4'-P energy: -94.008 tors. eta vs tors. theta energy: -90.346 Dist. restrs. and SS energy: 36.984 (S_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: 35 Temperature: 1.285714 Total energy: -1355.481257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.481257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.595111 (E_RNA) where: Base-Base interactions energy: -921.608 where: short stacking energy: -426.762 Base-Backbone interact. energy: -2.864 local terms energy: -494.123588 where: bonds (distance) C4'-P energy: -113.695 bonds (distance) P-C4' energy: -99.604 flat angles C4'-P-C4' energy: -119.622 flat angles P-C4'-P energy: -69.578 tors. eta vs tors. theta energy: -91.625 Dist. restrs. and SS energy: 63.114 (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: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1290.029132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.029132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.472447 (E_RNA) where: Base-Base interactions energy: -862.433 where: short stacking energy: -357.119 Base-Backbone interact. energy: 3.023 local terms energy: -475.061950 where: bonds (distance) C4'-P energy: -102.097 bonds (distance) P-C4' energy: -128.551 flat angles C4'-P-C4' energy: -115.550 flat angles P-C4'-P energy: -42.685 tors. eta vs tors. theta energy: -86.179 Dist. restrs. and SS energy: 44.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2136.087328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.087328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.889531 (E_RNA) where: Base-Base interactions energy: -1468.113 where: short stacking energy: -614.368 Base-Backbone interact. energy: -2.997 local terms energy: -684.779778 where: bonds (distance) C4'-P energy: -147.599 bonds (distance) P-C4' energy: -136.997 flat angles C4'-P-C4' energy: -158.644 flat angles P-C4'-P energy: -105.025 tors. eta vs tors. theta energy: -136.515 Dist. restrs. and SS energy: 19.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -2087.336134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.336134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.779162 (E_RNA) where: Base-Base interactions energy: -1442.597 where: short stacking energy: -592.586 Base-Backbone interact. energy: -3.702 local terms energy: -664.481056 where: bonds (distance) C4'-P energy: -138.039 bonds (distance) P-C4' energy: -152.714 flat angles C4'-P-C4' energy: -144.401 flat angles P-C4'-P energy: -84.789 tors. eta vs tors. theta energy: -144.538 Dist. restrs. and SS energy: 23.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -1880.109216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.109216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.166647 (E_RNA) where: Base-Base interactions energy: -1284.380 where: short stacking energy: -535.690 Base-Backbone interact. energy: -2.305 local terms energy: -630.481083 where: bonds (distance) C4'-P energy: -118.618 bonds (distance) P-C4' energy: -139.722 flat angles C4'-P-C4' energy: -153.235 flat angles P-C4'-P energy: -82.083 tors. eta vs tors. theta energy: -136.823 Dist. restrs. and SS energy: 37.057 (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: 2 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -1798.594845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.594845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.548017 (E_RNA) where: Base-Base interactions energy: -1254.420 where: short stacking energy: -490.518 Base-Backbone interact. energy: -1.498 local terms energy: -589.629850 where: bonds (distance) C4'-P energy: -116.306 bonds (distance) P-C4' energy: -135.309 flat angles C4'-P-C4' energy: -134.433 flat angles P-C4'-P energy: -85.724 tors. eta vs tors. theta energy: -117.858 Dist. restrs. and SS energy: 46.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -1672.411801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.411801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.611132 (E_RNA) where: Base-Base interactions energy: -1123.461 where: short stacking energy: -474.865 Base-Backbone interact. energy: -0.032 local terms energy: -584.118082 where: bonds (distance) C4'-P energy: -129.492 bonds (distance) P-C4' energy: -119.028 flat angles C4'-P-C4' energy: -134.965 flat angles P-C4'-P energy: -85.433 tors. eta vs tors. theta energy: -115.201 Dist. restrs. and SS energy: 35.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -1471.514174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.514174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.492713 (E_RNA) where: Base-Base interactions energy: -996.929 where: short stacking energy: -409.372 Base-Backbone interact. energy: -3.692 local terms energy: -513.871334 where: bonds (distance) C4'-P energy: -122.386 bonds (distance) P-C4' energy: -138.076 flat angles C4'-P-C4' energy: -112.596 flat angles P-C4'-P energy: -67.484 tors. eta vs tors. theta energy: -73.329 Dist. restrs. and SS energy: 42.979 (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: 6 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -1337.125401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.125401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.592884 (E_RNA) where: Base-Base interactions energy: -932.489 where: short stacking energy: -358.880 Base-Backbone interact. energy: -1.833 local terms energy: -444.270545 where: bonds (distance) C4'-P energy: -90.266 bonds (distance) P-C4' energy: -132.123 flat angles C4'-P-C4' energy: -68.658 flat angles P-C4'-P energy: -72.200 tors. eta vs tors. theta energy: -81.023 Dist. restrs. and SS energy: 41.467 (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: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1301.085849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.085849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.953861 (E_RNA) where: Base-Base interactions energy: -891.939 where: short stacking energy: -364.651 Base-Backbone interact. energy: 4.069 local terms energy: -464.083712 where: bonds (distance) C4'-P energy: -110.732 bonds (distance) P-C4' energy: -116.401 flat angles C4'-P-C4' energy: -92.654 flat angles P-C4'-P energy: -65.827 tors. eta vs tors. theta energy: -78.470 Dist. restrs. and SS energy: 50.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2101.208807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.208807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.945076 (E_RNA) where: Base-Base interactions energy: -1448.672 where: short stacking energy: -575.126 Base-Backbone interact. energy: -4.930 local terms energy: -663.343365 where: bonds (distance) C4'-P energy: -144.303 bonds (distance) P-C4' energy: -153.312 flat angles C4'-P-C4' energy: -138.964 flat angles P-C4'-P energy: -96.335 tors. eta vs tors. theta energy: -130.429 Dist. restrs. and SS energy: 15.736 (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: 1 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -2101.079624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.079624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.598665 (E_RNA) where: Base-Base interactions energy: -1448.798 where: short stacking energy: -623.025 Base-Backbone interact. energy: 0.813 local terms energy: -675.614049 where: bonds (distance) C4'-P energy: -138.550 bonds (distance) P-C4' energy: -135.322 flat angles C4'-P-C4' energy: -157.271 flat angles P-C4'-P energy: -88.732 tors. eta vs tors. theta energy: -155.739 Dist. restrs. and SS energy: 22.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -1899.807756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.807756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.117872 (E_RNA) where: Base-Base interactions energy: -1297.626 where: short stacking energy: -569.408 Base-Backbone interact. energy: -0.997 local terms energy: -643.494271 where: bonds (distance) C4'-P energy: -131.128 bonds (distance) P-C4' energy: -124.976 flat angles C4'-P-C4' energy: -154.519 flat angles P-C4'-P energy: -89.181 tors. eta vs tors. theta energy: -143.690 Dist. restrs. and SS energy: 42.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -1715.137400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.137400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.294899 (E_RNA) where: Base-Base interactions energy: -1202.980 where: short stacking energy: -487.544 Base-Backbone interact. energy: 3.268 local terms energy: -570.583166 where: bonds (distance) C4'-P energy: -134.860 bonds (distance) P-C4' energy: -139.448 flat angles C4'-P-C4' energy: -109.590 flat angles P-C4'-P energy: -64.190 tors. eta vs tors. theta energy: -122.495 Dist. restrs. and SS energy: 55.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -1613.390421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.390421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.225121 (E_RNA) where: Base-Base interactions energy: -1090.722 where: short stacking energy: -465.748 Base-Backbone interact. energy: 2.271 local terms energy: -575.774326 where: bonds (distance) C4'-P energy: -120.801 bonds (distance) P-C4' energy: -135.111 flat angles C4'-P-C4' energy: -116.200 flat angles P-C4'-P energy: -84.416 tors. eta vs tors. theta energy: -119.247 Dist. restrs. and SS energy: 50.835 (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: 7 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -1470.964865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.964865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.186938 (E_RNA) where: Base-Base interactions energy: -1012.641 where: short stacking energy: -393.149 Base-Backbone interact. energy: 0.996 local terms energy: -506.542084 where: bonds (distance) C4'-P energy: -112.641 bonds (distance) P-C4' energy: -128.528 flat angles C4'-P-C4' energy: -111.751 flat angles P-C4'-P energy: -75.645 tors. eta vs tors. theta energy: -77.978 Dist. restrs. and SS energy: 47.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -1367.996292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.996292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.677168 (E_RNA) where: Base-Base interactions energy: -915.896 where: short stacking energy: -391.961 Base-Backbone interact. energy: 2.544 local terms energy: -521.325388 where: bonds (distance) C4'-P energy: -121.599 bonds (distance) P-C4' energy: -115.158 flat angles C4'-P-C4' energy: -134.845 flat angles P-C4'-P energy: -68.345 tors. eta vs tors. theta energy: -81.379 Dist. restrs. and SS energy: 66.681 (S_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: 37 Temperature: 1.350000 Total energy: -1254.923731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.923731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.060046 (E_RNA) where: Base-Base interactions energy: -856.644 where: short stacking energy: -377.909 Base-Backbone interact. energy: -1.314 local terms energy: -447.102067 where: bonds (distance) C4'-P energy: -93.681 bonds (distance) P-C4' energy: -107.152 flat angles C4'-P-C4' energy: -114.115 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -86.856 Dist. restrs. and SS energy: 50.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2168.603698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.603698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.609285 (E_RNA) where: Base-Base interactions energy: -1480.999 where: short stacking energy: -630.453 Base-Backbone interact. energy: -2.017 local terms energy: -704.593056 where: bonds (distance) C4'-P energy: -148.570 bonds (distance) P-C4' energy: -156.308 flat angles C4'-P-C4' energy: -148.556 flat angles P-C4'-P energy: -91.072 tors. eta vs tors. theta energy: -160.088 Dist. restrs. and SS energy: 19.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -2071.963052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.963052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.929081 (E_RNA) where: Base-Base interactions energy: -1436.079 where: short stacking energy: -564.779 Base-Backbone interact. energy: 1.037 local terms energy: -648.886718 where: bonds (distance) C4'-P energy: -149.042 bonds (distance) P-C4' energy: -132.346 flat angles C4'-P-C4' energy: -143.581 flat angles P-C4'-P energy: -91.462 tors. eta vs tors. theta energy: -132.455 Dist. restrs. and SS energy: 11.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -1888.850775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.850775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.887586 (E_RNA) where: Base-Base interactions energy: -1286.329 where: short stacking energy: -580.502 Base-Backbone interact. energy: -0.667 local terms energy: -642.891366 where: bonds (distance) C4'-P energy: -126.505 bonds (distance) P-C4' energy: -126.765 flat angles C4'-P-C4' energy: -154.649 flat angles P-C4'-P energy: -90.467 tors. eta vs tors. theta energy: -144.506 Dist. restrs. and SS energy: 41.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -1724.476406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.476406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.087592 (E_RNA) where: Base-Base interactions energy: -1164.280 where: short stacking energy: -498.669 Base-Backbone interact. energy: -0.880 local terms energy: -615.927388 where: bonds (distance) C4'-P energy: -132.519 bonds (distance) P-C4' energy: -139.081 flat angles C4'-P-C4' energy: -139.820 flat angles P-C4'-P energy: -91.634 tors. eta vs tors. theta energy: -112.874 Dist. restrs. and SS energy: 56.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -1644.240872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.240872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.235149 (E_RNA) where: Base-Base interactions energy: -1123.810 where: short stacking energy: -472.325 Base-Backbone interact. energy: 3.973 local terms energy: -576.398407 where: bonds (distance) C4'-P energy: -116.830 bonds (distance) P-C4' energy: -131.103 flat angles C4'-P-C4' energy: -148.333 flat angles P-C4'-P energy: -65.075 tors. eta vs tors. theta energy: -115.057 Dist. restrs. and SS energy: 51.994 (S_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: 38 Temperature: 1.221429 Total energy: -1495.304756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.304756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.997968 (E_RNA) where: Base-Base interactions energy: -1000.716 where: short stacking energy: -412.849 Base-Backbone interact. energy: -2.894 local terms energy: -535.387801 where: bonds (distance) C4'-P energy: -116.003 bonds (distance) P-C4' energy: -126.364 flat angles C4'-P-C4' energy: -116.715 flat angles P-C4'-P energy: -78.938 tors. eta vs tors. theta energy: -97.369 Dist. restrs. and SS energy: 43.693 (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: 6 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -1461.201715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.201715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.392969 (E_RNA) where: Base-Base interactions energy: -997.297 where: short stacking energy: -429.465 Base-Backbone interact. energy: -6.203 local terms energy: -505.893158 where: bonds (distance) C4'-P energy: -105.091 bonds (distance) P-C4' energy: -131.507 flat angles C4'-P-C4' energy: -118.007 flat angles P-C4'-P energy: -53.740 tors. eta vs tors. theta energy: -97.548 Dist. restrs. and SS energy: 48.191 (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: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1274.404204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.404204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.618951 (E_RNA) where: Base-Base interactions energy: -864.878 where: short stacking energy: -374.708 Base-Backbone interact. energy: 1.010 local terms energy: -470.750728 where: bonds (distance) C4'-P energy: -111.598 bonds (distance) P-C4' energy: -107.616 flat angles C4'-P-C4' energy: -115.370 flat angles P-C4'-P energy: -64.820 tors. eta vs tors. theta energy: -71.347 Dist. restrs. and SS energy: 60.215 (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: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2164.250463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.250463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.408363 (E_RNA) where: Base-Base interactions energy: -1507.020 where: short stacking energy: -644.809 Base-Backbone interact. energy: -3.805 local terms energy: -668.583196 where: bonds (distance) C4'-P energy: -130.166 bonds (distance) P-C4' energy: -150.303 flat angles C4'-P-C4' energy: -139.687 flat angles P-C4'-P energy: -88.831 tors. eta vs tors. theta energy: -159.597 Dist. restrs. and SS energy: 15.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -2042.616443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.616443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.841588 (E_RNA) where: Base-Base interactions energy: -1393.012 where: short stacking energy: -573.529 Base-Backbone interact. energy: -1.731 local terms energy: -664.098569 where: bonds (distance) C4'-P energy: -131.461 bonds (distance) P-C4' energy: -152.993 flat angles C4'-P-C4' energy: -149.473 flat angles P-C4'-P energy: -102.014 tors. eta vs tors. theta energy: -128.157 Dist. restrs. and SS energy: 16.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -1918.821704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.821704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.341859 (E_RNA) where: Base-Base interactions energy: -1286.802 where: short stacking energy: -550.635 Base-Backbone interact. energy: -1.937 local terms energy: -667.602437 where: bonds (distance) C4'-P energy: -148.197 bonds (distance) P-C4' energy: -149.779 flat angles C4'-P-C4' energy: -151.840 flat angles P-C4'-P energy: -81.852 tors. eta vs tors. theta energy: -135.935 Dist. restrs. and SS energy: 37.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -1754.341245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.341245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.782930 (E_RNA) where: Base-Base interactions energy: -1216.358 where: short stacking energy: -505.484 Base-Backbone interact. energy: -2.210 local terms energy: -590.214660 where: bonds (distance) C4'-P energy: -117.246 bonds (distance) P-C4' energy: -136.000 flat angles C4'-P-C4' energy: -143.916 flat angles P-C4'-P energy: -80.101 tors. eta vs tors. theta energy: -112.952 Dist. restrs. and SS energy: 54.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -1582.245582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.245582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.955108 (E_RNA) where: Base-Base interactions energy: -1060.201 where: short stacking energy: -459.910 Base-Backbone interact. energy: -4.291 local terms energy: -563.463155 where: bonds (distance) C4'-P energy: -119.250 bonds (distance) P-C4' energy: -131.431 flat angles C4'-P-C4' energy: -130.876 flat angles P-C4'-P energy: -83.640 tors. eta vs tors. theta energy: -98.265 Dist. restrs. and SS energy: 45.710 (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: 39 Temperature: 1.221429 Total energy: -1514.054593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.054593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.527750 (E_RNA) where: Base-Base interactions energy: -1032.403 where: short stacking energy: -419.429 Base-Backbone interact. energy: -4.194 local terms energy: -527.931261 where: bonds (distance) C4'-P energy: -129.936 bonds (distance) P-C4' energy: -104.603 flat angles C4'-P-C4' energy: -123.849 flat angles P-C4'-P energy: -76.493 tors. eta vs tors. theta energy: -93.050 Dist. restrs. and SS energy: 50.473 (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: 7 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -1423.228324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.228324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.048570 (E_RNA) where: Base-Base interactions energy: -966.583 where: short stacking energy: -416.683 Base-Backbone interact. energy: 2.145 local terms energy: -511.610995 where: bonds (distance) C4'-P energy: -126.181 bonds (distance) P-C4' energy: -114.358 flat angles C4'-P-C4' energy: -125.837 flat angles P-C4'-P energy: -62.356 tors. eta vs tors. theta energy: -82.879 Dist. restrs. and SS energy: 52.820 (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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1284.813469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.813469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.784925 (E_RNA) where: Base-Base interactions energy: -872.903 where: short stacking energy: -405.857 Base-Backbone interact. energy: 2.841 local terms energy: -485.723337 where: bonds (distance) C4'-P energy: -116.116 bonds (distance) P-C4' energy: -109.429 flat angles C4'-P-C4' energy: -105.212 flat angles P-C4'-P energy: -66.281 tors. eta vs tors. theta energy: -88.685 Dist. restrs. and SS energy: 70.971 (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: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2212.848163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.848163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.415850 (E_RNA) where: Base-Base interactions energy: -1521.901 where: short stacking energy: -650.554 Base-Backbone interact. energy: -2.970 local terms energy: -705.544266 where: bonds (distance) C4'-P energy: -147.027 bonds (distance) P-C4' energy: -147.863 flat angles C4'-P-C4' energy: -149.164 flat angles P-C4'-P energy: -94.501 tors. eta vs tors. theta energy: -166.990 Dist. restrs. and SS energy: 17.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -2026.644531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.644531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.303913 (E_RNA) where: Base-Base interactions energy: -1387.370 where: short stacking energy: -585.014 Base-Backbone interact. energy: -2.740 local terms energy: -655.194883 where: bonds (distance) C4'-P energy: -135.525 bonds (distance) P-C4' energy: -146.375 flat angles C4'-P-C4' energy: -139.074 flat angles P-C4'-P energy: -97.612 tors. eta vs tors. theta energy: -136.609 Dist. restrs. and SS energy: 18.659 (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: 3 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -1874.688056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.688056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.540471 (E_RNA) where: Base-Base interactions energy: -1276.103 where: short stacking energy: -548.767 Base-Backbone interact. energy: -1.601 local terms energy: -629.836554 where: bonds (distance) C4'-P energy: -138.659 bonds (distance) P-C4' energy: -127.316 flat angles C4'-P-C4' energy: -141.620 flat angles P-C4'-P energy: -93.633 tors. eta vs tors. theta energy: -128.608 Dist. restrs. and SS energy: 32.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -1728.074410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.074410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.612832 (E_RNA) where: Base-Base interactions energy: -1199.497 where: short stacking energy: -502.058 Base-Backbone interact. energy: -2.974 local terms energy: -579.142024 where: bonds (distance) C4'-P energy: -130.707 bonds (distance) P-C4' energy: -125.682 flat angles C4'-P-C4' energy: -132.161 flat angles P-C4'-P energy: -67.701 tors. eta vs tors. theta energy: -122.891 Dist. restrs. and SS energy: 53.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -1618.356083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.356083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.220937 (E_RNA) where: Base-Base interactions energy: -1108.150 where: short stacking energy: -479.523 Base-Backbone interact. energy: 1.102 local terms energy: -555.173230 where: bonds (distance) C4'-P energy: -125.663 bonds (distance) P-C4' energy: -122.093 flat angles C4'-P-C4' energy: -131.242 flat angles P-C4'-P energy: -61.144 tors. eta vs tors. theta energy: -115.032 Dist. restrs. and SS energy: 43.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -1546.289479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.289479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.683836 (E_RNA) where: Base-Base interactions energy: -1075.395 where: short stacking energy: -504.991 Base-Backbone interact. energy: -0.980 local terms energy: -527.308489 where: bonds (distance) C4'-P energy: -110.707 bonds (distance) P-C4' energy: -119.737 flat angles C4'-P-C4' energy: -120.111 flat angles P-C4'-P energy: -65.770 tors. eta vs tors. theta energy: -110.984 Dist. restrs. and SS energy: 57.394 (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: 7 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -1370.796124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.796124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.530579 (E_RNA) where: Base-Base interactions energy: -912.081 where: short stacking energy: -379.316 Base-Backbone interact. energy: -2.479 local terms energy: -501.970174 where: bonds (distance) C4'-P energy: -127.079 bonds (distance) P-C4' energy: -117.028 flat angles C4'-P-C4' energy: -120.762 flat angles P-C4'-P energy: -53.438 tors. eta vs tors. theta energy: -83.664 Dist. restrs. and SS energy: 45.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1251.452963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.452963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.452363 (E_RNA) where: Base-Base interactions energy: -840.867 where: short stacking energy: -361.070 Base-Backbone interact. energy: 3.001 local terms energy: -487.586502 where: bonds (distance) C4'-P energy: -107.814 bonds (distance) P-C4' energy: -109.783 flat angles C4'-P-C4' energy: -113.034 flat angles P-C4'-P energy: -71.611 tors. eta vs tors. theta energy: -85.344 Dist. restrs. and SS energy: 73.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2207.086105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.086105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.977490 (E_RNA) where: Base-Base interactions energy: -1533.618 where: short stacking energy: -645.195 Base-Backbone interact. energy: -2.364 local terms energy: -685.995523 where: bonds (distance) C4'-P energy: -142.419 bonds (distance) P-C4' energy: -148.907 flat angles C4'-P-C4' energy: -142.142 flat angles P-C4'-P energy: -87.670 tors. eta vs tors. theta energy: -164.858 Dist. restrs. and SS energy: 14.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -2034.622981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.622981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.942805 (E_RNA) where: Base-Base interactions energy: -1405.965 where: short stacking energy: -595.887 Base-Backbone interact. energy: -4.040 local terms energy: -644.937104 where: bonds (distance) C4'-P energy: -136.298 bonds (distance) P-C4' energy: -127.234 flat angles C4'-P-C4' energy: -158.944 flat angles P-C4'-P energy: -75.767 tors. eta vs tors. theta energy: -146.694 Dist. restrs. and SS energy: 20.320 (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: 3 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -1915.661612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.661612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.783719 (E_RNA) where: Base-Base interactions energy: -1307.015 where: short stacking energy: -557.488 Base-Backbone interact. energy: -0.898 local terms energy: -638.870368 where: bonds (distance) C4'-P energy: -130.755 bonds (distance) P-C4' energy: -143.367 flat angles C4'-P-C4' energy: -140.727 flat angles P-C4'-P energy: -86.422 tors. eta vs tors. theta energy: -137.600 Dist. restrs. and SS energy: 31.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -1746.857861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.857861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.393460 (E_RNA) where: Base-Base interactions energy: -1181.432 where: short stacking energy: -470.461 Base-Backbone interact. energy: -3.540 local terms energy: -604.422178 where: bonds (distance) C4'-P energy: -138.179 bonds (distance) P-C4' energy: -139.826 flat angles C4'-P-C4' energy: -119.995 flat angles P-C4'-P energy: -86.651 tors. eta vs tors. theta energy: -119.772 Dist. restrs. and SS energy: 42.536 (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: 5 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -1622.539077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.539077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.372077 (E_RNA) where: Base-Base interactions energy: -1083.572 where: short stacking energy: -500.729 Base-Backbone interact. energy: -4.009 local terms energy: -586.791295 where: bonds (distance) C4'-P energy: -135.021 bonds (distance) P-C4' energy: -126.189 flat angles C4'-P-C4' energy: -127.845 flat angles P-C4'-P energy: -77.139 tors. eta vs tors. theta energy: -120.597 Dist. restrs. and SS energy: 51.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -1494.139963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.139963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.373249 (E_RNA) where: Base-Base interactions energy: -1042.917 where: short stacking energy: -433.510 Base-Backbone interact. energy: -1.486 local terms energy: -500.970213 where: bonds (distance) C4'-P energy: -93.185 bonds (distance) P-C4' energy: -122.105 flat angles C4'-P-C4' energy: -126.598 flat angles P-C4'-P energy: -64.963 tors. eta vs tors. theta energy: -94.119 Dist. restrs. and SS energy: 51.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -1406.866758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.866758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.250494 (E_RNA) where: Base-Base interactions energy: -952.026 where: short stacking energy: -383.403 Base-Backbone interact. energy: -1.555 local terms energy: -498.669476 where: bonds (distance) C4'-P energy: -100.836 bonds (distance) P-C4' energy: -133.219 flat angles C4'-P-C4' energy: -134.825 flat angles P-C4'-P energy: -54.262 tors. eta vs tors. theta energy: -75.528 Dist. restrs. and SS energy: 45.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1268.019252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.019252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.908688 (E_RNA) where: Base-Base interactions energy: -882.608 where: short stacking energy: -394.356 Base-Backbone interact. energy: -1.904 local terms energy: -461.396068 where: bonds (distance) C4'-P energy: -100.357 bonds (distance) P-C4' energy: -113.025 flat angles C4'-P-C4' energy: -104.950 flat angles P-C4'-P energy: -51.086 tors. eta vs tors. theta energy: -91.980 Dist. restrs. and SS energy: 77.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2206.947531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.947531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.315086 (E_RNA) where: Base-Base interactions energy: -1536.193 where: short stacking energy: -660.393 Base-Backbone interact. energy: -3.240 local terms energy: -682.881744 where: bonds (distance) C4'-P energy: -134.262 bonds (distance) P-C4' energy: -136.058 flat angles C4'-P-C4' energy: -152.133 flat angles P-C4'-P energy: -90.345 tors. eta vs tors. theta energy: -170.084 Dist. restrs. and SS energy: 15.368 (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: 4 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -2043.625505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.625505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.005400 (E_RNA) where: Base-Base interactions energy: -1412.291 where: short stacking energy: -587.391 Base-Backbone interact. energy: -4.430 local terms energy: -651.284739 where: bonds (distance) C4'-P energy: -127.847 bonds (distance) P-C4' energy: -142.217 flat angles C4'-P-C4' energy: -142.164 flat angles P-C4'-P energy: -103.605 tors. eta vs tors. theta energy: -135.451 Dist. restrs. and SS energy: 24.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -1901.631621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.631621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.453239 (E_RNA) where: Base-Base interactions energy: -1269.143 where: short stacking energy: -548.651 Base-Backbone interact. energy: -2.290 local terms energy: -659.020221 where: bonds (distance) C4'-P energy: -134.028 bonds (distance) P-C4' energy: -144.948 flat angles C4'-P-C4' energy: -140.301 flat angles P-C4'-P energy: -106.976 tors. eta vs tors. theta energy: -132.767 Dist. restrs. and SS energy: 28.822 (S_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: 42 Temperature: 1.092857 Total energy: -1700.715593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.715593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.815714 (E_RNA) where: Base-Base interactions energy: -1165.418 where: short stacking energy: -511.944 Base-Backbone interact. energy: -3.007 local terms energy: -589.390491 where: bonds (distance) C4'-P energy: -142.767 bonds (distance) P-C4' energy: -124.782 flat angles C4'-P-C4' energy: -126.971 flat angles P-C4'-P energy: -78.328 tors. eta vs tors. theta energy: -116.542 Dist. restrs. and SS energy: 57.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -1652.679466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.679466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.013319 (E_RNA) where: Base-Base interactions energy: -1133.976 where: short stacking energy: -502.126 Base-Backbone interact. energy: -0.358 local terms energy: -563.678809 where: bonds (distance) C4'-P energy: -122.866 bonds (distance) P-C4' energy: -139.227 flat angles C4'-P-C4' energy: -120.308 flat angles P-C4'-P energy: -58.041 tors. eta vs tors. theta energy: -123.236 Dist. restrs. and SS energy: 45.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -1564.907504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.907504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.433524 (E_RNA) where: Base-Base interactions energy: -1059.954 where: short stacking energy: -438.422 Base-Backbone interact. energy: 2.040 local terms energy: -546.519880 where: bonds (distance) C4'-P energy: -114.833 bonds (distance) P-C4' energy: -122.109 flat angles C4'-P-C4' energy: -126.950 flat angles P-C4'-P energy: -74.245 tors. eta vs tors. theta energy: -108.382 Dist. restrs. and SS energy: 39.526 (S_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: 42 Temperature: 1.285714 Total energy: -1378.946381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.946381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.197604 (E_RNA) where: Base-Base interactions energy: -911.710 where: short stacking energy: -383.839 Base-Backbone interact. energy: -0.145 local terms energy: -501.342510 where: bonds (distance) C4'-P energy: -115.012 bonds (distance) P-C4' energy: -122.870 flat angles C4'-P-C4' energy: -126.497 flat angles P-C4'-P energy: -58.995 tors. eta vs tors. theta energy: -77.969 Dist. restrs. and SS energy: 34.251 (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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1264.862847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.862847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.562547 (E_RNA) where: Base-Base interactions energy: -833.126 where: short stacking energy: -347.973 Base-Backbone interact. energy: -0.503 local terms energy: -495.934181 where: bonds (distance) C4'-P energy: -116.341 bonds (distance) P-C4' energy: -139.009 flat angles C4'-P-C4' energy: -110.303 flat angles P-C4'-P energy: -48.778 tors. eta vs tors. theta energy: -81.503 Dist. restrs. and SS energy: 64.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2228.950631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.950631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.560277 (E_RNA) where: Base-Base interactions energy: -1534.373 where: short stacking energy: -644.587 Base-Backbone interact. energy: -0.445 local terms energy: -712.741509 where: bonds (distance) C4'-P energy: -141.226 bonds (distance) P-C4' energy: -149.025 flat angles C4'-P-C4' energy: -161.324 flat angles P-C4'-P energy: -91.471 tors. eta vs tors. theta energy: -169.694 Dist. restrs. and SS energy: 18.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -2028.893670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.893670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.560689 (E_RNA) where: Base-Base interactions energy: -1407.157 where: short stacking energy: -571.033 Base-Backbone interact. energy: -1.504 local terms energy: -640.899753 where: bonds (distance) C4'-P energy: -133.442 bonds (distance) P-C4' energy: -143.178 flat angles C4'-P-C4' energy: -140.560 flat angles P-C4'-P energy: -86.967 tors. eta vs tors. theta energy: -136.752 Dist. restrs. and SS energy: 20.667 (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: 3 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -1934.905708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.905708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.872609 (E_RNA) where: Base-Base interactions energy: -1326.359 where: short stacking energy: -572.213 Base-Backbone interact. energy: -2.923 local terms energy: -634.590821 where: bonds (distance) C4'-P energy: -133.421 bonds (distance) P-C4' energy: -135.894 flat angles C4'-P-C4' energy: -139.353 flat angles P-C4'-P energy: -72.297 tors. eta vs tors. theta energy: -153.626 Dist. restrs. and SS energy: 28.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -1749.672403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.672403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.815872 (E_RNA) where: Base-Base interactions energy: -1194.132 where: short stacking energy: -514.753 Base-Backbone interact. energy: -2.314 local terms energy: -607.370613 where: bonds (distance) C4'-P energy: -124.151 bonds (distance) P-C4' energy: -130.805 flat angles C4'-P-C4' energy: -136.512 flat angles P-C4'-P energy: -91.314 tors. eta vs tors. theta energy: -124.588 Dist. restrs. and SS energy: 54.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -1645.412981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.412981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.794771 (E_RNA) where: Base-Base interactions energy: -1121.000 where: short stacking energy: -491.884 Base-Backbone interact. energy: -0.216 local terms energy: -576.578791 where: bonds (distance) C4'-P energy: -121.172 bonds (distance) P-C4' energy: -139.182 flat angles C4'-P-C4' energy: -129.671 flat angles P-C4'-P energy: -73.154 tors. eta vs tors. theta energy: -113.400 Dist. restrs. and SS energy: 52.382 (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: 6 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -1542.510964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.510964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.780653 (E_RNA) where: Base-Base interactions energy: -1065.785 where: short stacking energy: -435.398 Base-Backbone interact. energy: -1.719 local terms energy: -514.276524 where: bonds (distance) C4'-P energy: -120.833 bonds (distance) P-C4' energy: -121.730 flat angles C4'-P-C4' energy: -114.995 flat angles P-C4'-P energy: -64.809 tors. eta vs tors. theta energy: -91.909 Dist. restrs. and SS energy: 39.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -1382.109365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.109365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.728149 (E_RNA) where: Base-Base interactions energy: -979.260 where: short stacking energy: -396.604 Base-Backbone interact. energy: -5.711 local terms energy: -438.757334 where: bonds (distance) C4'-P energy: -96.448 bonds (distance) P-C4' energy: -118.569 flat angles C4'-P-C4' energy: -96.234 flat angles P-C4'-P energy: -46.419 tors. eta vs tors. theta energy: -81.088 Dist. restrs. and SS energy: 41.619 (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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1235.089647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.089647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.148629 (E_RNA) where: Base-Base interactions energy: -830.404 where: short stacking energy: -362.988 Base-Backbone interact. energy: -3.653 local terms energy: -449.091428 where: bonds (distance) C4'-P energy: -100.757 bonds (distance) P-C4' energy: -120.396 flat angles C4'-P-C4' energy: -108.427 flat angles P-C4'-P energy: -62.481 tors. eta vs tors. theta energy: -57.030 Dist. restrs. and SS energy: 48.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2263.509963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.509963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.566167 (E_RNA) where: Base-Base interactions energy: -1563.219 where: short stacking energy: -652.978 Base-Backbone interact. energy: -1.937 local terms energy: -713.409758 where: bonds (distance) C4'-P energy: -135.862 bonds (distance) P-C4' energy: -161.409 flat angles C4'-P-C4' energy: -149.921 flat angles P-C4'-P energy: -98.289 tors. eta vs tors. theta energy: -167.929 Dist. restrs. and SS energy: 15.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -2036.170071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.170071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.234971 (E_RNA) where: Base-Base interactions energy: -1402.615 where: short stacking energy: -590.494 Base-Backbone interact. energy: -4.577 local terms energy: -648.042595 where: bonds (distance) C4'-P energy: -146.654 bonds (distance) P-C4' energy: -141.398 flat angles C4'-P-C4' energy: -138.471 flat angles P-C4'-P energy: -84.658 tors. eta vs tors. theta energy: -136.862 Dist. restrs. and SS energy: 19.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -1945.996027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.996027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.888180 (E_RNA) where: Base-Base interactions energy: -1337.199 where: short stacking energy: -578.006 Base-Backbone interact. energy: -3.607 local terms energy: -632.082526 where: bonds (distance) C4'-P energy: -135.886 bonds (distance) P-C4' energy: -124.332 flat angles C4'-P-C4' energy: -146.696 flat angles P-C4'-P energy: -68.421 tors. eta vs tors. theta energy: -156.747 Dist. restrs. and SS energy: 26.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -1734.984950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.984950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.782521 (E_RNA) where: Base-Base interactions energy: -1182.911 where: short stacking energy: -523.154 Base-Backbone interact. energy: 0.112 local terms energy: -603.984345 where: bonds (distance) C4'-P energy: -138.196 bonds (distance) P-C4' energy: -134.081 flat angles C4'-P-C4' energy: -136.741 flat angles P-C4'-P energy: -75.162 tors. eta vs tors. theta energy: -119.804 Dist. restrs. and SS energy: 51.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -1663.399082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.399082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.130426 (E_RNA) where: Base-Base interactions energy: -1136.677 where: short stacking energy: -471.385 Base-Backbone interact. energy: 2.010 local terms energy: -573.464101 where: bonds (distance) C4'-P energy: -127.653 bonds (distance) P-C4' energy: -121.519 flat angles C4'-P-C4' energy: -133.513 flat angles P-C4'-P energy: -62.260 tors. eta vs tors. theta energy: -128.519 Dist. restrs. and SS energy: 44.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -1597.822122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.822122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.996215 (E_RNA) where: Base-Base interactions energy: -1110.365 where: short stacking energy: -438.079 Base-Backbone interact. energy: 0.604 local terms energy: -523.235828 where: bonds (distance) C4'-P energy: -128.880 bonds (distance) P-C4' energy: -125.706 flat angles C4'-P-C4' energy: -104.457 flat angles P-C4'-P energy: -74.288 tors. eta vs tors. theta energy: -89.905 Dist. restrs. and SS energy: 35.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -1364.961841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.961841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.326379 (E_RNA) where: Base-Base interactions energy: -937.076 where: short stacking energy: -372.838 Base-Backbone interact. energy: -1.350 local terms energy: -462.899445 where: bonds (distance) C4'-P energy: -114.895 bonds (distance) P-C4' energy: -112.513 flat angles C4'-P-C4' energy: -91.525 flat angles P-C4'-P energy: -72.461 tors. eta vs tors. theta energy: -71.505 Dist. restrs. and SS energy: 36.365 (S_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: 44 Temperature: 1.350000 Total energy: -1335.998368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.998368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.940706 (E_RNA) where: Base-Base interactions energy: -912.961 where: short stacking energy: -381.561 Base-Backbone interact. energy: -1.157 local terms energy: -465.822585 where: bonds (distance) C4'-P energy: -117.056 bonds (distance) P-C4' energy: -103.632 flat angles C4'-P-C4' energy: -103.263 flat angles P-C4'-P energy: -60.411 tors. eta vs tors. theta energy: -81.461 Dist. restrs. and SS energy: 43.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2258.849630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.849630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.675692 (E_RNA) where: Base-Base interactions energy: -1563.912 where: short stacking energy: -658.564 Base-Backbone interact. energy: -3.467 local terms energy: -708.297169 where: bonds (distance) C4'-P energy: -151.563 bonds (distance) P-C4' energy: -141.885 flat angles C4'-P-C4' energy: -147.729 flat angles P-C4'-P energy: -89.283 tors. eta vs tors. theta energy: -177.837 Dist. restrs. and SS energy: 16.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -2044.500421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.500421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.647730 (E_RNA) where: Base-Base interactions energy: -1410.919 where: short stacking energy: -600.555 Base-Backbone interact. energy: -4.980 local terms energy: -654.749260 where: bonds (distance) C4'-P energy: -117.402 bonds (distance) P-C4' energy: -156.634 flat angles C4'-P-C4' energy: -143.632 flat angles P-C4'-P energy: -95.913 tors. eta vs tors. theta energy: -141.168 Dist. restrs. and SS energy: 26.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -1926.052515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.052515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.673680 (E_RNA) where: Base-Base interactions energy: -1345.849 where: short stacking energy: -590.001 Base-Backbone interact. energy: 0.824 local terms energy: -611.648547 where: bonds (distance) C4'-P energy: -118.612 bonds (distance) P-C4' energy: -140.499 flat angles C4'-P-C4' energy: -132.955 flat angles P-C4'-P energy: -68.513 tors. eta vs tors. theta energy: -151.069 Dist. restrs. and SS energy: 30.621 (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: 2 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -1840.910864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.910864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.129900 (E_RNA) where: Base-Base interactions energy: -1287.124 where: short stacking energy: -570.030 Base-Backbone interact. energy: 0.983 local terms energy: -607.988997 where: bonds (distance) C4'-P energy: -145.475 bonds (distance) P-C4' energy: -114.307 flat angles C4'-P-C4' energy: -131.631 flat angles P-C4'-P energy: -88.575 tors. eta vs tors. theta energy: -128.001 Dist. restrs. and SS energy: 53.219 (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: 5 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -1663.590658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.590658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.723811 (E_RNA) where: Base-Base interactions energy: -1094.744 where: short stacking energy: -471.037 Base-Backbone interact. energy: 0.874 local terms energy: -628.853654 where: bonds (distance) C4'-P energy: -138.787 bonds (distance) P-C4' energy: -141.186 flat angles C4'-P-C4' energy: -143.450 flat angles P-C4'-P energy: -87.974 tors. eta vs tors. theta energy: -117.457 Dist. restrs. and SS energy: 59.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -1567.473423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.473423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.745029 (E_RNA) where: Base-Base interactions energy: -1071.232 where: short stacking energy: -424.959 Base-Backbone interact. energy: 0.712 local terms energy: -529.225651 where: bonds (distance) C4'-P energy: -124.634 bonds (distance) P-C4' energy: -130.789 flat angles C4'-P-C4' energy: -111.818 flat angles P-C4'-P energy: -59.006 tors. eta vs tors. theta energy: -102.980 Dist. restrs. and SS energy: 32.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -1383.513567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.513567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.438433 (E_RNA) where: Base-Base interactions energy: -992.700 where: short stacking energy: -389.950 Base-Backbone interact. energy: -2.277 local terms energy: -447.461256 where: bonds (distance) C4'-P energy: -126.166 bonds (distance) P-C4' energy: -101.987 flat angles C4'-P-C4' energy: -87.586 flat angles P-C4'-P energy: -47.065 tors. eta vs tors. theta energy: -84.657 Dist. restrs. and SS energy: 58.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1357.867351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.867351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.806132 (E_RNA) where: Base-Base interactions energy: -940.489 where: short stacking energy: -387.996 Base-Backbone interact. energy: -2.986 local terms energy: -449.331620 where: bonds (distance) C4'-P energy: -119.118 bonds (distance) P-C4' energy: -84.919 flat angles C4'-P-C4' energy: -111.720 flat angles P-C4'-P energy: -56.765 tors. eta vs tors. theta energy: -76.809 Dist. restrs. and SS energy: 34.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2238.568876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.568876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.702369 (E_RNA) where: Base-Base interactions energy: -1557.097 where: short stacking energy: -657.832 Base-Backbone interact. energy: -2.093 local terms energy: -699.513031 where: bonds (distance) C4'-P energy: -144.108 bonds (distance) P-C4' energy: -140.420 flat angles C4'-P-C4' energy: -149.826 flat angles P-C4'-P energy: -97.866 tors. eta vs tors. theta energy: -167.293 Dist. restrs. and SS energy: 20.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -2049.852119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.852119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.510089 (E_RNA) where: Base-Base interactions energy: -1433.094 where: short stacking energy: -596.269 Base-Backbone interact. energy: -7.183 local terms energy: -628.233993 where: bonds (distance) C4'-P energy: -130.032 bonds (distance) P-C4' energy: -127.051 flat angles C4'-P-C4' energy: -143.829 flat angles P-C4'-P energy: -95.281 tors. eta vs tors. theta energy: -132.040 Dist. restrs. and SS energy: 18.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -1962.768289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.768289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.789802 (E_RNA) where: Base-Base interactions energy: -1351.488 where: short stacking energy: -595.862 Base-Backbone interact. energy: -2.199 local terms energy: -639.102966 where: bonds (distance) C4'-P energy: -128.201 bonds (distance) P-C4' energy: -130.665 flat angles C4'-P-C4' energy: -131.827 flat angles P-C4'-P energy: -94.032 tors. eta vs tors. theta energy: -154.378 Dist. restrs. and SS energy: 30.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -1820.292701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.292701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.209330 (E_RNA) where: Base-Base interactions energy: -1261.712 where: short stacking energy: -543.930 Base-Backbone interact. energy: -1.871 local terms energy: -609.626580 where: bonds (distance) C4'-P energy: -138.677 bonds (distance) P-C4' energy: -129.146 flat angles C4'-P-C4' energy: -114.016 flat angles P-C4'-P energy: -89.426 tors. eta vs tors. theta energy: -138.361 Dist. restrs. and SS energy: 52.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -1675.361918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.361918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.180268 (E_RNA) where: Base-Base interactions energy: -1153.249 where: short stacking energy: -486.178 Base-Backbone interact. energy: -3.163 local terms energy: -563.768314 where: bonds (distance) C4'-P energy: -116.905 bonds (distance) P-C4' energy: -117.005 flat angles C4'-P-C4' energy: -129.110 flat angles P-C4'-P energy: -85.812 tors. eta vs tors. theta energy: -114.937 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: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -1607.765145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.765145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.310799 (E_RNA) where: Base-Base interactions energy: -1097.765 where: short stacking energy: -483.000 Base-Backbone interact. energy: 0.680 local terms energy: -559.225625 where: bonds (distance) C4'-P energy: -122.802 bonds (distance) P-C4' energy: -132.476 flat angles C4'-P-C4' energy: -107.447 flat angles P-C4'-P energy: -89.654 tors. eta vs tors. theta energy: -106.846 Dist. restrs. and SS energy: 48.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -1466.146069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.146069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.380939 (E_RNA) where: Base-Base interactions energy: -1014.935 where: short stacking energy: -422.016 Base-Backbone interact. energy: -1.249 local terms energy: -492.196971 where: bonds (distance) C4'-P energy: -109.738 bonds (distance) P-C4' energy: -107.017 flat angles C4'-P-C4' energy: -121.268 flat angles P-C4'-P energy: -70.980 tors. eta vs tors. theta energy: -83.193 Dist. restrs. and SS energy: 42.235 (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: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1284.538026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.538026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.729963 (E_RNA) where: Base-Base interactions energy: -870.984 where: short stacking energy: -380.270 Base-Backbone interact. energy: -0.755 local terms energy: -478.990458 where: bonds (distance) C4'-P energy: -134.524 bonds (distance) P-C4' energy: -105.698 flat angles C4'-P-C4' energy: -104.964 flat angles P-C4'-P energy: -53.804 tors. eta vs tors. theta energy: -80.000 Dist. restrs. and SS energy: 66.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2320.352497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.352497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.322852 (E_RNA) where: Base-Base interactions energy: -1620.780 where: short stacking energy: -662.328 Base-Backbone interact. energy: 2.936 local terms energy: -717.478444 where: bonds (distance) C4'-P energy: -152.390 bonds (distance) P-C4' energy: -147.709 flat angles C4'-P-C4' energy: -149.180 flat angles P-C4'-P energy: -93.339 tors. eta vs tors. theta energy: -174.860 Dist. restrs. and SS energy: 14.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -2035.909852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.909852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.466287 (E_RNA) where: Base-Base interactions energy: -1421.131 where: short stacking energy: -590.766 Base-Backbone interact. energy: -4.651 local terms energy: -629.684284 where: bonds (distance) C4'-P energy: -150.866 bonds (distance) P-C4' energy: -123.326 flat angles C4'-P-C4' energy: -147.050 flat angles P-C4'-P energy: -79.312 tors. eta vs tors. theta energy: -129.130 Dist. restrs. and SS energy: 19.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -2000.155894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.155894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.009764 (E_RNA) where: Base-Base interactions energy: -1356.594 where: short stacking energy: -583.147 Base-Backbone interact. energy: 1.636 local terms energy: -671.052314 where: bonds (distance) C4'-P energy: -132.944 bonds (distance) P-C4' energy: -144.805 flat angles C4'-P-C4' energy: -147.427 flat angles P-C4'-P energy: -87.814 tors. eta vs tors. theta energy: -158.062 Dist. restrs. and SS energy: 25.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -1852.109024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.109024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.841939 (E_RNA) where: Base-Base interactions energy: -1272.887 where: short stacking energy: -549.202 Base-Backbone interact. energy: -0.021 local terms energy: -616.934004 where: bonds (distance) C4'-P energy: -126.614 bonds (distance) P-C4' energy: -131.129 flat angles C4'-P-C4' energy: -140.888 flat angles P-C4'-P energy: -90.157 tors. eta vs tors. theta energy: -128.146 Dist. restrs. and SS energy: 37.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -1661.918038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.918038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.348588 (E_RNA) where: Base-Base interactions energy: -1127.974 where: short stacking energy: -467.644 Base-Backbone interact. energy: 2.818 local terms energy: -574.192927 where: bonds (distance) C4'-P energy: -111.914 bonds (distance) P-C4' energy: -141.761 flat angles C4'-P-C4' energy: -140.503 flat angles P-C4'-P energy: -70.636 tors. eta vs tors. theta energy: -109.378 Dist. restrs. and SS energy: 37.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -1635.439625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.439625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.580773 (E_RNA) where: Base-Base interactions energy: -1113.741 where: short stacking energy: -445.761 Base-Backbone interact. energy: -3.655 local terms energy: -554.185048 where: bonds (distance) C4'-P energy: -112.535 bonds (distance) P-C4' energy: -110.320 flat angles C4'-P-C4' energy: -138.959 flat angles P-C4'-P energy: -74.665 tors. eta vs tors. theta energy: -117.706 Dist. restrs. and SS energy: 36.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -1507.753538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.753538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.101426 (E_RNA) where: Base-Base interactions energy: -984.412 where: short stacking energy: -433.563 Base-Backbone interact. energy: 0.716 local terms energy: -570.405359 where: bonds (distance) C4'-P energy: -127.232 bonds (distance) P-C4' energy: -157.284 flat angles C4'-P-C4' energy: -116.246 flat angles P-C4'-P energy: -69.333 tors. eta vs tors. theta energy: -100.310 Dist. restrs. and SS energy: 46.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1226.399016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.399016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.732040 (E_RNA) where: Base-Base interactions energy: -818.226 where: short stacking energy: -348.951 Base-Backbone interact. energy: -3.095 local terms energy: -463.410769 where: bonds (distance) C4'-P energy: -102.791 bonds (distance) P-C4' energy: -113.942 flat angles C4'-P-C4' energy: -120.434 flat angles P-C4'-P energy: -47.772 tors. eta vs tors. theta energy: -78.471 Dist. restrs. and SS energy: 58.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2324.619948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.619948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.901147 (E_RNA) where: Base-Base interactions energy: -1606.375 where: short stacking energy: -668.618 Base-Backbone interact. energy: -2.400 local terms energy: -729.126049 where: bonds (distance) C4'-P energy: -155.874 bonds (distance) P-C4' energy: -151.440 flat angles C4'-P-C4' energy: -162.149 flat angles P-C4'-P energy: -99.024 tors. eta vs tors. theta energy: -160.640 Dist. restrs. and SS energy: 13.281 (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: 4 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -2058.673558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.673558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.997684 (E_RNA) where: Base-Base interactions energy: -1434.120 where: short stacking energy: -571.207 Base-Backbone interact. energy: -3.260 local terms energy: -639.617406 where: bonds (distance) C4'-P energy: -145.623 bonds (distance) P-C4' energy: -148.619 flat angles C4'-P-C4' energy: -128.795 flat angles P-C4'-P energy: -82.566 tors. eta vs tors. theta energy: -134.014 Dist. restrs. and SS energy: 18.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -1949.663552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.663552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.814255 (E_RNA) where: Base-Base interactions energy: -1317.400 where: short stacking energy: -580.493 Base-Backbone interact. energy: -0.370 local terms energy: -659.044483 where: bonds (distance) C4'-P energy: -143.449 bonds (distance) P-C4' energy: -149.822 flat angles C4'-P-C4' energy: -134.791 flat angles P-C4'-P energy: -86.915 tors. eta vs tors. theta energy: -144.068 Dist. restrs. and SS energy: 27.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -1880.493826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.493826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.028218 (E_RNA) where: Base-Base interactions energy: -1288.966 where: short stacking energy: -555.877 Base-Backbone interact. energy: -1.931 local terms energy: -628.131277 where: bonds (distance) C4'-P energy: -133.285 bonds (distance) P-C4' energy: -137.193 flat angles C4'-P-C4' energy: -138.478 flat angles P-C4'-P energy: -85.950 tors. eta vs tors. theta energy: -133.226 Dist. restrs. and SS energy: 38.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -1710.007622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.007622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.736714 (E_RNA) where: Base-Base interactions energy: -1171.591 where: short stacking energy: -486.487 Base-Backbone interact. energy: -2.317 local terms energy: -582.827878 where: bonds (distance) C4'-P energy: -122.546 bonds (distance) P-C4' energy: -142.727 flat angles C4'-P-C4' energy: -122.538 flat angles P-C4'-P energy: -82.329 tors. eta vs tors. theta energy: -112.688 Dist. restrs. and SS energy: 46.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -1560.530599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.530599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.605206 (E_RNA) where: Base-Base interactions energy: -1074.142 where: short stacking energy: -425.237 Base-Backbone interact. energy: -2.854 local terms energy: -521.609742 where: bonds (distance) C4'-P energy: -109.980 bonds (distance) P-C4' energy: -120.497 flat angles C4'-P-C4' energy: -132.710 flat angles P-C4'-P energy: -81.770 tors. eta vs tors. theta energy: -76.653 Dist. restrs. and SS energy: 38.075 (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: 8 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -1451.685950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.685950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.059155 (E_RNA) where: Base-Base interactions energy: -983.972 where: short stacking energy: -416.984 Base-Backbone interact. energy: -1.506 local terms energy: -517.580951 where: bonds (distance) C4'-P energy: -117.216 bonds (distance) P-C4' energy: -112.595 flat angles C4'-P-C4' energy: -121.530 flat angles P-C4'-P energy: -76.503 tors. eta vs tors. theta energy: -89.737 Dist. restrs. and SS energy: 51.373 (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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1371.407943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.407943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.441393 (E_RNA) where: Base-Base interactions energy: -909.021 where: short stacking energy: -376.459 Base-Backbone interact. energy: -1.234 local terms energy: -518.186285 where: bonds (distance) C4'-P energy: -118.228 bonds (distance) P-C4' energy: -111.023 flat angles C4'-P-C4' energy: -132.709 flat angles P-C4'-P energy: -75.286 tors. eta vs tors. theta energy: -80.940 Dist. restrs. and SS energy: 57.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2313.830665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.830665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.590491 (E_RNA) where: Base-Base interactions energy: -1604.415 where: short stacking energy: -669.114 Base-Backbone interact. energy: -2.690 local terms energy: -721.485573 where: bonds (distance) C4'-P energy: -138.795 bonds (distance) P-C4' energy: -153.608 flat angles C4'-P-C4' energy: -161.662 flat angles P-C4'-P energy: -96.159 tors. eta vs tors. theta energy: -171.261 Dist. restrs. and SS energy: 14.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -2040.775574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.775574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.864890 (E_RNA) where: Base-Base interactions energy: -1394.947 where: short stacking energy: -580.191 Base-Backbone interact. energy: -3.095 local terms energy: -661.823601 where: bonds (distance) C4'-P energy: -147.568 bonds (distance) P-C4' energy: -139.933 flat angles C4'-P-C4' energy: -149.359 flat angles P-C4'-P energy: -80.221 tors. eta vs tors. theta energy: -144.743 Dist. restrs. and SS energy: 19.089 (S_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: 49 Temperature: 1.028571 Total energy: -1963.813759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.813759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.228006 (E_RNA) where: Base-Base interactions energy: -1335.587 where: short stacking energy: -586.079 Base-Backbone interact. energy: -1.953 local terms energy: -652.688231 where: bonds (distance) C4'-P energy: -143.642 bonds (distance) P-C4' energy: -128.064 flat angles C4'-P-C4' energy: -138.537 flat angles P-C4'-P energy: -86.407 tors. eta vs tors. theta energy: -156.038 Dist. restrs. and SS energy: 26.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -1911.145311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.145311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.805548 (E_RNA) where: Base-Base interactions energy: -1328.210 where: short stacking energy: -552.629 Base-Backbone interact. energy: -1.154 local terms energy: -610.441501 where: bonds (distance) C4'-P energy: -135.998 bonds (distance) P-C4' energy: -128.698 flat angles C4'-P-C4' energy: -126.975 flat angles P-C4'-P energy: -81.939 tors. eta vs tors. theta energy: -136.831 Dist. restrs. and SS energy: 28.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -1660.722118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.722118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.959260 (E_RNA) where: Base-Base interactions energy: -1125.814 where: short stacking energy: -492.967 Base-Backbone interact. energy: -3.878 local terms energy: -578.266911 where: bonds (distance) C4'-P energy: -141.070 bonds (distance) P-C4' energy: -120.036 flat angles C4'-P-C4' energy: -124.079 flat angles P-C4'-P energy: -83.301 tors. eta vs tors. theta energy: -109.781 Dist. restrs. and SS energy: 47.237 (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: 8 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -1574.398066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.398066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.890318 (E_RNA) where: Base-Base interactions energy: -1059.604 where: short stacking energy: -498.515 Base-Backbone interact. energy: -0.277 local terms energy: -562.009140 where: bonds (distance) C4'-P energy: -119.278 bonds (distance) P-C4' energy: -112.515 flat angles C4'-P-C4' energy: -135.881 flat angles P-C4'-P energy: -76.115 tors. eta vs tors. theta energy: -118.221 Dist. restrs. and SS energy: 47.492 (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: 6 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -1485.820213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.820213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.485854 (E_RNA) where: Base-Base interactions energy: -1011.885 where: short stacking energy: -410.173 Base-Backbone interact. energy: -6.014 local terms energy: -501.586891 where: bonds (distance) C4'-P energy: -127.459 bonds (distance) P-C4' energy: -120.273 flat angles C4'-P-C4' energy: -94.229 flat angles P-C4'-P energy: -82.074 tors. eta vs tors. theta energy: -77.551 Dist. restrs. and SS energy: 33.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1428.811604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.811604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.801882 (E_RNA) where: Base-Base interactions energy: -996.707 where: short stacking energy: -412.450 Base-Backbone interact. energy: 1.462 local terms energy: -482.556937 where: bonds (distance) C4'-P energy: -106.903 bonds (distance) P-C4' energy: -104.200 flat angles C4'-P-C4' energy: -112.795 flat angles P-C4'-P energy: -61.528 tors. eta vs tors. theta energy: -97.131 Dist. restrs. and SS energy: 48.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2280.589868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.589868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.125600 (E_RNA) where: Base-Base interactions energy: -1591.495 where: short stacking energy: -669.649 Base-Backbone interact. energy: -4.840 local terms energy: -702.790202 where: bonds (distance) C4'-P energy: -136.857 bonds (distance) P-C4' energy: -152.962 flat angles C4'-P-C4' energy: -152.516 flat angles P-C4'-P energy: -90.155 tors. eta vs tors. theta energy: -170.301 Dist. restrs. and SS energy: 18.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -2097.297657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.297657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.305622 (E_RNA) where: Base-Base interactions energy: -1448.839 where: short stacking energy: -593.900 Base-Backbone interact. energy: 1.290 local terms energy: -665.756976 where: bonds (distance) C4'-P energy: -148.322 bonds (distance) P-C4' energy: -145.055 flat angles C4'-P-C4' energy: -123.966 flat angles P-C4'-P energy: -107.709 tors. eta vs tors. theta energy: -140.706 Dist. restrs. and SS energy: 16.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -1999.723935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.723935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.540877 (E_RNA) where: Base-Base interactions energy: -1343.664 where: short stacking energy: -589.875 Base-Backbone interact. energy: -5.128 local terms energy: -673.748739 where: bonds (distance) C4'-P energy: -140.307 bonds (distance) P-C4' energy: -130.031 flat angles C4'-P-C4' energy: -157.762 flat angles P-C4'-P energy: -88.925 tors. eta vs tors. theta energy: -156.723 Dist. restrs. and SS energy: 22.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -1912.456642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.456642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.995755 (E_RNA) where: Base-Base interactions energy: -1335.131 where: short stacking energy: -563.142 Base-Backbone interact. energy: -4.232 local terms energy: -598.632595 where: bonds (distance) C4'-P energy: -125.029 bonds (distance) P-C4' energy: -117.793 flat angles C4'-P-C4' energy: -143.472 flat angles P-C4'-P energy: -86.475 tors. eta vs tors. theta energy: -125.863 Dist. restrs. and SS energy: 25.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -1654.341988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.341988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.939280 (E_RNA) where: Base-Base interactions energy: -1103.637 where: short stacking energy: -457.486 Base-Backbone interact. energy: -3.615 local terms energy: -589.687195 where: bonds (distance) C4'-P energy: -135.961 bonds (distance) P-C4' energy: -132.266 flat angles C4'-P-C4' energy: -129.799 flat angles P-C4'-P energy: -86.988 tors. eta vs tors. theta energy: -104.673 Dist. restrs. and SS energy: 42.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -1562.939046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.939046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.672293 (E_RNA) where: Base-Base interactions energy: -1051.920 where: short stacking energy: -464.514 Base-Backbone interact. energy: -1.969 local terms energy: -555.782646 where: bonds (distance) C4'-P energy: -102.125 bonds (distance) P-C4' energy: -138.805 flat angles C4'-P-C4' energy: -115.183 flat angles P-C4'-P energy: -82.524 tors. eta vs tors. theta energy: -117.146 Dist. restrs. and SS energy: 46.733 (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: 6 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -1483.189428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.189428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.347855 (E_RNA) where: Base-Base interactions energy: -1038.137 where: short stacking energy: -427.673 Base-Backbone interact. energy: -1.355 local terms energy: -487.855926 where: bonds (distance) C4'-P energy: -115.215 bonds (distance) P-C4' energy: -111.087 flat angles C4'-P-C4' energy: -123.493 flat angles P-C4'-P energy: -59.611 tors. eta vs tors. theta energy: -78.450 Dist. restrs. and SS energy: 44.158 (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: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1372.049259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.049259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.690281 (E_RNA) where: Base-Base interactions energy: -931.912 where: short stacking energy: -379.400 Base-Backbone interact. energy: -3.057 local terms energy: -481.721740 where: bonds (distance) C4'-P energy: -112.207 bonds (distance) P-C4' energy: -118.590 flat angles C4'-P-C4' energy: -128.084 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -84.452 Dist. restrs. and SS energy: 44.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2273.878233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.878233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.906294 (E_RNA) where: Base-Base interactions energy: -1586.049 where: short stacking energy: -666.701 Base-Backbone interact. energy: -2.749 local terms energy: -700.108298 where: bonds (distance) C4'-P energy: -155.975 bonds (distance) P-C4' energy: -139.313 flat angles C4'-P-C4' energy: -157.324 flat angles P-C4'-P energy: -82.401 tors. eta vs tors. theta energy: -165.095 Dist. restrs. and SS energy: 15.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -2096.487251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.487251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.059971 (E_RNA) where: Base-Base interactions energy: -1467.468 where: short stacking energy: -651.011 Base-Backbone interact. energy: 3.612 local terms energy: -649.203997 where: bonds (distance) C4'-P energy: -132.096 bonds (distance) P-C4' energy: -130.723 flat angles C4'-P-C4' energy: -133.879 flat angles P-C4'-P energy: -96.846 tors. eta vs tors. theta energy: -155.659 Dist. restrs. and SS energy: 16.573 (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: 3 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -1987.831161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.831161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.948639 (E_RNA) where: Base-Base interactions energy: -1397.803 where: short stacking energy: -616.669 Base-Backbone interact. energy: -2.293 local terms energy: -612.853307 where: bonds (distance) C4'-P energy: -117.096 bonds (distance) P-C4' energy: -114.984 flat angles C4'-P-C4' energy: -130.760 flat angles P-C4'-P energy: -86.580 tors. eta vs tors. theta energy: -163.433 Dist. restrs. and SS energy: 25.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -1904.511674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.511674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.616043 (E_RNA) where: Base-Base interactions energy: -1302.635 where: short stacking energy: -561.682 Base-Backbone interact. energy: 0.206 local terms energy: -627.187110 where: bonds (distance) C4'-P energy: -138.714 bonds (distance) P-C4' energy: -122.400 flat angles C4'-P-C4' energy: -137.900 flat angles P-C4'-P energy: -88.064 tors. eta vs tors. theta energy: -140.109 Dist. restrs. and SS energy: 25.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -1662.708871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.708871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.149957 (E_RNA) where: Base-Base interactions energy: -1157.001 where: short stacking energy: -466.189 Base-Backbone interact. energy: -1.296 local terms energy: -549.853475 where: bonds (distance) C4'-P energy: -111.830 bonds (distance) P-C4' energy: -127.345 flat angles C4'-P-C4' energy: -134.089 flat angles P-C4'-P energy: -66.853 tors. eta vs tors. theta energy: -109.736 Dist. restrs. and SS energy: 45.441 (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: 8 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -1649.987389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.987389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.549843 (E_RNA) where: Base-Base interactions energy: -1115.113 where: short stacking energy: -483.085 Base-Backbone interact. energy: -0.834 local terms energy: -578.602701 where: bonds (distance) C4'-P energy: -119.270 bonds (distance) P-C4' energy: -119.865 flat angles C4'-P-C4' energy: -148.447 flat angles P-C4'-P energy: -78.615 tors. eta vs tors. theta energy: -112.406 Dist. restrs. and SS energy: 44.562 (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: 51 Temperature: 1.285714 Total energy: -1483.107596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.107596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.136889 (E_RNA) where: Base-Base interactions energy: -1019.766 where: short stacking energy: -421.343 Base-Backbone interact. energy: -2.138 local terms energy: -501.233453 where: bonds (distance) C4'-P energy: -94.481 bonds (distance) P-C4' energy: -121.232 flat angles C4'-P-C4' energy: -128.908 flat angles P-C4'-P energy: -48.624 tors. eta vs tors. theta energy: -107.989 Dist. restrs. and SS energy: 40.029 (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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1354.140271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.140271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.054794 (E_RNA) where: Base-Base interactions energy: -929.981 where: short stacking energy: -386.129 Base-Backbone interact. energy: -1.383 local terms energy: -478.691425 where: bonds (distance) C4'-P energy: -116.402 bonds (distance) P-C4' energy: -118.423 flat angles C4'-P-C4' energy: -102.101 flat angles P-C4'-P energy: -65.183 tors. eta vs tors. theta energy: -76.582 Dist. restrs. and SS energy: 55.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2246.122408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.122408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.621776 (E_RNA) where: Base-Base interactions energy: -1561.373 where: short stacking energy: -670.216 Base-Backbone interact. energy: -1.439 local terms energy: -703.810349 where: bonds (distance) C4'-P energy: -146.132 bonds (distance) P-C4' energy: -143.635 flat angles C4'-P-C4' energy: -149.067 flat angles P-C4'-P energy: -94.469 tors. eta vs tors. theta energy: -170.508 Dist. restrs. and SS energy: 20.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -2098.471811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.471811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.242840 (E_RNA) where: Base-Base interactions energy: -1472.545 where: short stacking energy: -615.287 Base-Backbone interact. energy: 0.356 local terms energy: -640.053016 where: bonds (distance) C4'-P energy: -147.697 bonds (distance) P-C4' energy: -125.136 flat angles C4'-P-C4' energy: -143.421 flat angles P-C4'-P energy: -78.320 tors. eta vs tors. theta energy: -145.479 Dist. restrs. and SS energy: 13.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -1958.020717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.020717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.531294 (E_RNA) where: Base-Base interactions energy: -1327.065 where: short stacking energy: -557.272 Base-Backbone interact. energy: -0.533 local terms energy: -649.933424 where: bonds (distance) C4'-P energy: -129.926 bonds (distance) P-C4' energy: -150.560 flat angles C4'-P-C4' energy: -142.201 flat angles P-C4'-P energy: -81.845 tors. eta vs tors. theta energy: -145.403 Dist. restrs. and SS energy: 19.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -1911.786002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.786002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.846568 (E_RNA) where: Base-Base interactions energy: -1335.353 where: short stacking energy: -574.823 Base-Backbone interact. energy: 0.015 local terms energy: -593.508573 where: bonds (distance) C4'-P energy: -115.386 bonds (distance) P-C4' energy: -116.607 flat angles C4'-P-C4' energy: -146.167 flat angles P-C4'-P energy: -78.582 tors. eta vs tors. theta energy: -136.767 Dist. restrs. and SS energy: 17.061 (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: 5 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -1676.703340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.703340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.674573 (E_RNA) where: Base-Base interactions energy: -1144.254 where: short stacking energy: -443.901 Base-Backbone interact. energy: -1.485 local terms energy: -575.934937 where: bonds (distance) C4'-P energy: -122.322 bonds (distance) P-C4' energy: -124.238 flat angles C4'-P-C4' energy: -138.753 flat angles P-C4'-P energy: -78.942 tors. eta vs tors. theta energy: -111.679 Dist. restrs. and SS energy: 44.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -1593.045692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.045692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.355581 (E_RNA) where: Base-Base interactions energy: -1095.765 where: short stacking energy: -440.146 Base-Backbone interact. energy: -2.284 local terms energy: -532.306523 where: bonds (distance) C4'-P energy: -116.735 bonds (distance) P-C4' energy: -124.589 flat angles C4'-P-C4' energy: -111.571 flat angles P-C4'-P energy: -62.728 tors. eta vs tors. theta energy: -116.684 Dist. restrs. and SS energy: 37.310 (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: 6 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -1498.790202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.790202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.642586 (E_RNA) where: Base-Base interactions energy: -1026.674 where: short stacking energy: -422.148 Base-Backbone interact. energy: -0.300 local terms energy: -509.668790 where: bonds (distance) C4'-P energy: -113.924 bonds (distance) P-C4' energy: -109.931 flat angles C4'-P-C4' energy: -136.148 flat angles P-C4'-P energy: -56.123 tors. eta vs tors. theta energy: -93.542 Dist. restrs. and SS energy: 37.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1319.905158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.905158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.945696 (E_RNA) where: Base-Base interactions energy: -930.651 where: short stacking energy: -368.857 Base-Backbone interact. energy: -1.269 local terms energy: -450.024952 where: bonds (distance) C4'-P energy: -103.785 bonds (distance) P-C4' energy: -111.312 flat angles C4'-P-C4' energy: -103.863 flat angles P-C4'-P energy: -58.701 tors. eta vs tors. theta energy: -72.364 Dist. restrs. and SS energy: 62.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2240.122242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.122242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.898257 (E_RNA) where: Base-Base interactions energy: -1535.808 where: short stacking energy: -679.790 Base-Backbone interact. energy: -1.031 local terms energy: -726.059422 where: bonds (distance) C4'-P energy: -154.725 bonds (distance) P-C4' energy: -156.221 flat angles C4'-P-C4' energy: -148.365 flat angles P-C4'-P energy: -98.100 tors. eta vs tors. theta energy: -168.649 Dist. restrs. and SS energy: 22.776 (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: 4 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -2156.366119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.366119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.697649 (E_RNA) where: Base-Base interactions energy: -1496.099 where: short stacking energy: -639.747 Base-Backbone interact. energy: -6.117 local terms energy: -671.481550 where: bonds (distance) C4'-P energy: -141.598 bonds (distance) P-C4' energy: -138.862 flat angles C4'-P-C4' energy: -152.302 flat angles P-C4'-P energy: -90.810 tors. eta vs tors. theta energy: -147.909 Dist. restrs. and SS energy: 17.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -2002.145041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.145041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.495543 (E_RNA) where: Base-Base interactions energy: -1370.325 where: short stacking energy: -592.394 Base-Backbone interact. energy: 0.801 local terms energy: -656.972073 where: bonds (distance) C4'-P energy: -132.304 bonds (distance) P-C4' energy: -145.172 flat angles C4'-P-C4' energy: -138.033 flat angles P-C4'-P energy: -85.193 tors. eta vs tors. theta energy: -156.270 Dist. restrs. and SS energy: 24.351 (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: 2 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -1904.569932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.569932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.648026 (E_RNA) where: Base-Base interactions energy: -1345.450 where: short stacking energy: -548.265 Base-Backbone interact. energy: -4.192 local terms energy: -575.006022 where: bonds (distance) C4'-P energy: -135.711 bonds (distance) P-C4' energy: -122.059 flat angles C4'-P-C4' energy: -117.704 flat angles P-C4'-P energy: -78.736 tors. eta vs tors. theta energy: -120.796 Dist. restrs. and SS energy: 20.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -1687.872828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.872828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.146473 (E_RNA) where: Base-Base interactions energy: -1171.593 where: short stacking energy: -469.138 Base-Backbone interact. energy: -8.377 local terms energy: -546.176438 where: bonds (distance) C4'-P energy: -128.260 bonds (distance) P-C4' energy: -118.956 flat angles C4'-P-C4' energy: -138.402 flat angles P-C4'-P energy: -54.458 tors. eta vs tors. theta energy: -106.101 Dist. restrs. and SS energy: 38.274 (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: 8 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -1602.306448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.306448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.588552 (E_RNA) where: Base-Base interactions energy: -1094.127 where: short stacking energy: -456.986 Base-Backbone interact. energy: 6.189 local terms energy: -556.650620 where: bonds (distance) C4'-P energy: -118.850 bonds (distance) P-C4' energy: -116.961 flat angles C4'-P-C4' energy: -135.151 flat angles P-C4'-P energy: -76.515 tors. eta vs tors. theta energy: -109.174 Dist. restrs. and SS energy: 42.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -1516.333663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.333663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.065403 (E_RNA) where: Base-Base interactions energy: -1053.417 where: short stacking energy: -415.239 Base-Backbone interact. energy: -1.278 local terms energy: -507.370666 where: bonds (distance) C4'-P energy: -100.229 bonds (distance) P-C4' energy: -114.175 flat angles C4'-P-C4' energy: -102.795 flat angles P-C4'-P energy: -76.676 tors. eta vs tors. theta energy: -113.495 Dist. restrs. and SS energy: 45.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1345.610739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.610739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.128747 (E_RNA) where: Base-Base interactions energy: -920.796 where: short stacking energy: -357.331 Base-Backbone interact. energy: -1.671 local terms energy: -474.661747 where: bonds (distance) C4'-P energy: -120.877 bonds (distance) P-C4' energy: -100.624 flat angles C4'-P-C4' energy: -121.236 flat angles P-C4'-P energy: -52.659 tors. eta vs tors. theta energy: -79.265 Dist. restrs. and SS energy: 51.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2266.975717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.975717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.966915 (E_RNA) where: Base-Base interactions energy: -1582.116 where: short stacking energy: -678.988 Base-Backbone interact. energy: -4.577 local terms energy: -695.274050 where: bonds (distance) C4'-P energy: -142.407 bonds (distance) P-C4' energy: -125.798 flat angles C4'-P-C4' energy: -162.600 flat angles P-C4'-P energy: -97.575 tors. eta vs tors. theta energy: -166.894 Dist. restrs. and SS energy: 14.991 (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: 4 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -2125.556424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.556424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.493508 (E_RNA) where: Base-Base interactions energy: -1498.793 where: short stacking energy: -620.155 Base-Backbone interact. energy: -0.872 local terms energy: -644.828510 where: bonds (distance) C4'-P energy: -127.885 bonds (distance) P-C4' energy: -135.069 flat angles C4'-P-C4' energy: -139.526 flat angles P-C4'-P energy: -93.211 tors. eta vs tors. theta energy: -149.137 Dist. restrs. and SS energy: 18.937 (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: 54 Temperature: 1.028571 Total energy: -2015.159342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.159342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.212691 (E_RNA) where: Base-Base interactions energy: -1371.895 where: short stacking energy: -578.697 Base-Backbone interact. energy: -2.029 local terms energy: -665.288273 where: bonds (distance) C4'-P energy: -132.973 bonds (distance) P-C4' energy: -142.160 flat angles C4'-P-C4' energy: -127.536 flat angles P-C4'-P energy: -100.500 tors. eta vs tors. theta energy: -162.119 Dist. restrs. and SS energy: 24.053 (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: 2 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -1929.383568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.383568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.407877 (E_RNA) where: Base-Base interactions energy: -1361.046 where: short stacking energy: -563.273 Base-Backbone interact. energy: 0.839 local terms energy: -607.200314 where: bonds (distance) C4'-P energy: -114.531 bonds (distance) P-C4' energy: -127.754 flat angles C4'-P-C4' energy: -141.566 flat angles P-C4'-P energy: -88.856 tors. eta vs tors. theta energy: -134.493 Dist. restrs. and SS energy: 38.024 (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: 5 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -1682.240940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.240940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.732383 (E_RNA) where: Base-Base interactions energy: -1144.402 where: short stacking energy: -474.775 Base-Backbone interact. energy: -2.015 local terms energy: -581.315525 where: bonds (distance) C4'-P energy: -118.738 bonds (distance) P-C4' energy: -133.545 flat angles C4'-P-C4' energy: -128.036 flat angles P-C4'-P energy: -95.296 tors. eta vs tors. theta energy: -105.700 Dist. restrs. and SS energy: 45.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -1629.169286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.169286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.156178 (E_RNA) where: Base-Base interactions energy: -1116.466 where: short stacking energy: -481.011 Base-Backbone interact. energy: -1.041 local terms energy: -559.648875 where: bonds (distance) C4'-P energy: -112.144 bonds (distance) P-C4' energy: -128.092 flat angles C4'-P-C4' energy: -128.221 flat angles P-C4'-P energy: -70.831 tors. eta vs tors. theta energy: -120.362 Dist. restrs. and SS energy: 47.987 (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: 7 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -1417.219719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.219719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.129736 (E_RNA) where: Base-Base interactions energy: -961.382 where: short stacking energy: -377.540 Base-Backbone interact. energy: -4.160 local terms energy: -496.588249 where: bonds (distance) C4'-P energy: -99.663 bonds (distance) P-C4' energy: -133.714 flat angles C4'-P-C4' energy: -107.234 flat angles P-C4'-P energy: -72.437 tors. eta vs tors. theta energy: -83.541 Dist. restrs. and SS energy: 44.910 (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: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1411.524116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.524116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.863118 (E_RNA) where: Base-Base interactions energy: -982.832 where: short stacking energy: -392.601 Base-Backbone interact. energy: -1.195 local terms energy: -477.835906 where: bonds (distance) C4'-P energy: -101.168 bonds (distance) P-C4' energy: -108.661 flat angles C4'-P-C4' energy: -130.586 flat angles P-C4'-P energy: -54.563 tors. eta vs tors. theta energy: -82.858 Dist. restrs. and SS energy: 50.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2245.807444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.807444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.019805 (E_RNA) where: Base-Base interactions energy: -1551.155 where: short stacking energy: -667.049 Base-Backbone interact. energy: -2.594 local terms energy: -703.271671 where: bonds (distance) C4'-P energy: -144.542 bonds (distance) P-C4' energy: -137.755 flat angles C4'-P-C4' energy: -151.260 flat angles P-C4'-P energy: -99.823 tors. eta vs tors. theta energy: -169.892 Dist. restrs. and SS energy: 11.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -2134.530511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.530511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.557442 (E_RNA) where: Base-Base interactions energy: -1456.404 where: short stacking energy: -613.030 Base-Backbone interact. energy: -3.675 local terms energy: -694.478027 where: bonds (distance) C4'-P energy: -135.703 bonds (distance) P-C4' energy: -150.360 flat angles C4'-P-C4' energy: -144.393 flat angles P-C4'-P energy: -108.414 tors. eta vs tors. theta energy: -155.608 Dist. restrs. and SS energy: 20.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -2004.614590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.614590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.991350 (E_RNA) where: Base-Base interactions energy: -1376.187 where: short stacking energy: -594.821 Base-Backbone interact. energy: -3.655 local terms energy: -648.149881 where: bonds (distance) C4'-P energy: -116.589 bonds (distance) P-C4' energy: -124.743 flat angles C4'-P-C4' energy: -154.465 flat angles P-C4'-P energy: -95.004 tors. eta vs tors. theta energy: -157.350 Dist. restrs. and SS energy: 23.377 (S_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: 55 Temperature: 1.092857 Total energy: -1954.972332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.972332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.981132 (E_RNA) where: Base-Base interactions energy: -1357.487 where: short stacking energy: -572.849 Base-Backbone interact. energy: -0.975 local terms energy: -631.519654 where: bonds (distance) C4'-P energy: -118.580 bonds (distance) P-C4' energy: -140.422 flat angles C4'-P-C4' energy: -132.474 flat angles P-C4'-P energy: -101.561 tors. eta vs tors. theta energy: -138.483 Dist. restrs. and SS energy: 35.009 (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: 5 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -1697.921926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.921926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.292387 (E_RNA) where: Base-Base interactions energy: -1129.469 where: short stacking energy: -499.619 Base-Backbone interact. energy: -0.349 local terms energy: -609.474148 where: bonds (distance) C4'-P energy: -126.857 bonds (distance) P-C4' energy: -134.120 flat angles C4'-P-C4' energy: -123.655 flat angles P-C4'-P energy: -93.124 tors. eta vs tors. theta energy: -131.718 Dist. restrs. and SS energy: 41.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -1647.915591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.915591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.678313 (E_RNA) where: Base-Base interactions energy: -1151.105 where: short stacking energy: -508.283 Base-Backbone interact. energy: 1.830 local terms energy: -526.403063 where: bonds (distance) C4'-P energy: -110.131 bonds (distance) P-C4' energy: -110.023 flat angles C4'-P-C4' energy: -102.658 flat angles P-C4'-P energy: -75.085 tors. eta vs tors. theta energy: -128.507 Dist. restrs. and SS energy: 27.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -1470.839004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.839004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.753673 (E_RNA) where: Base-Base interactions energy: -1013.860 where: short stacking energy: -423.167 Base-Backbone interact. energy: -4.552 local terms energy: -492.341485 where: bonds (distance) C4'-P energy: -125.535 bonds (distance) P-C4' energy: -120.869 flat angles C4'-P-C4' energy: -102.694 flat angles P-C4'-P energy: -62.442 tors. eta vs tors. theta energy: -80.801 Dist. restrs. and SS energy: 39.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1424.129864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.129864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.467222 (E_RNA) where: Base-Base interactions energy: -986.097 where: short stacking energy: -416.779 Base-Backbone interact. energy: -0.816 local terms energy: -496.554214 where: bonds (distance) C4'-P energy: -116.597 bonds (distance) P-C4' energy: -111.684 flat angles C4'-P-C4' energy: -117.194 flat angles P-C4'-P energy: -44.892 tors. eta vs tors. theta energy: -106.187 Dist. restrs. and SS energy: 59.337 (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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2262.086116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.086116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.294556 (E_RNA) where: Base-Base interactions energy: -1580.606 where: short stacking energy: -696.567 Base-Backbone interact. energy: -3.897 local terms energy: -694.791473 where: bonds (distance) C4'-P energy: -136.687 bonds (distance) P-C4' energy: -139.890 flat angles C4'-P-C4' energy: -148.523 flat angles P-C4'-P energy: -97.428 tors. eta vs tors. theta energy: -172.264 Dist. restrs. and SS energy: 17.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -2108.060967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.060967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.613473 (E_RNA) where: Base-Base interactions energy: -1503.328 where: short stacking energy: -609.819 Base-Backbone interact. energy: -4.017 local terms energy: -617.267607 where: bonds (distance) C4'-P energy: -111.756 bonds (distance) P-C4' energy: -132.660 flat angles C4'-P-C4' energy: -136.313 flat angles P-C4'-P energy: -89.230 tors. eta vs tors. theta energy: -147.309 Dist. restrs. and SS energy: 16.553 (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: 3 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -2014.239882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.239882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.964013 (E_RNA) where: Base-Base interactions energy: -1398.006 where: short stacking energy: -599.809 Base-Backbone interact. energy: -1.816 local terms energy: -641.142511 where: bonds (distance) C4'-P energy: -125.957 bonds (distance) P-C4' energy: -141.439 flat angles C4'-P-C4' energy: -139.485 flat angles P-C4'-P energy: -78.688 tors. eta vs tors. theta energy: -155.573 Dist. restrs. and SS energy: 26.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -1929.147321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.147321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.153307 (E_RNA) where: Base-Base interactions energy: -1342.073 where: short stacking energy: -569.711 Base-Backbone interact. energy: -1.884 local terms energy: -626.196382 where: bonds (distance) C4'-P energy: -125.447 bonds (distance) P-C4' energy: -107.453 flat angles C4'-P-C4' energy: -145.238 flat angles P-C4'-P energy: -87.082 tors. eta vs tors. theta energy: -160.976 Dist. restrs. and SS energy: 41.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -1744.001100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.001100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.760264 (E_RNA) where: Base-Base interactions energy: -1222.546 where: short stacking energy: -509.250 Base-Backbone interact. energy: 1.447 local terms energy: -564.661100 where: bonds (distance) C4'-P energy: -108.919 bonds (distance) P-C4' energy: -118.443 flat angles C4'-P-C4' energy: -143.157 flat angles P-C4'-P energy: -75.902 tors. eta vs tors. theta energy: -118.240 Dist. restrs. and SS energy: 41.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -1658.978452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.978452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.806148 (E_RNA) where: Base-Base interactions energy: -1149.191 where: short stacking energy: -509.310 Base-Backbone interact. energy: 0.109 local terms energy: -545.723935 where: bonds (distance) C4'-P energy: -111.211 bonds (distance) P-C4' energy: -110.338 flat angles C4'-P-C4' energy: -126.545 flat angles P-C4'-P energy: -78.073 tors. eta vs tors. theta energy: -119.556 Dist. restrs. and SS energy: 35.828 (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: 7 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -1445.193138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.193138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.267812 (E_RNA) where: Base-Base interactions energy: -1003.933 where: short stacking energy: -395.148 Base-Backbone interact. energy: -4.016 local terms energy: -477.318436 where: bonds (distance) C4'-P energy: -112.131 bonds (distance) P-C4' energy: -100.919 flat angles C4'-P-C4' energy: -101.937 flat angles P-C4'-P energy: -73.705 tors. eta vs tors. theta energy: -88.626 Dist. restrs. and SS energy: 40.075 (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: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1429.324058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.324058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.841846 (E_RNA) where: Base-Base interactions energy: -983.294 where: short stacking energy: -431.281 Base-Backbone interact. energy: 1.885 local terms energy: -498.432515 where: bonds (distance) C4'-P energy: -118.887 bonds (distance) P-C4' energy: -112.430 flat angles C4'-P-C4' energy: -98.510 flat angles P-C4'-P energy: -78.279 tors. eta vs tors. theta energy: -90.326 Dist. restrs. and SS energy: 50.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2252.357793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.357793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.013769 (E_RNA) where: Base-Base interactions energy: -1568.003 where: short stacking energy: -676.539 Base-Backbone interact. energy: -2.516 local terms energy: -697.494777 where: bonds (distance) C4'-P energy: -126.347 bonds (distance) P-C4' energy: -156.627 flat angles C4'-P-C4' energy: -146.009 flat angles P-C4'-P energy: -98.276 tors. eta vs tors. theta energy: -170.235 Dist. restrs. and SS energy: 15.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -2115.616295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.616295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.418419 (E_RNA) where: Base-Base interactions energy: -1440.263 where: short stacking energy: -618.085 Base-Backbone interact. energy: -3.640 local terms energy: -686.514971 where: bonds (distance) C4'-P energy: -134.367 bonds (distance) P-C4' energy: -157.631 flat angles C4'-P-C4' energy: -147.626 flat angles P-C4'-P energy: -99.108 tors. eta vs tors. theta energy: -147.783 Dist. restrs. and SS energy: 14.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -2057.345803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.345803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.854435 (E_RNA) where: Base-Base interactions energy: -1422.017 where: short stacking energy: -616.526 Base-Backbone interact. energy: -4.167 local terms energy: -656.670065 where: bonds (distance) C4'-P energy: -124.298 bonds (distance) P-C4' energy: -132.782 flat angles C4'-P-C4' energy: -150.978 flat angles P-C4'-P energy: -83.686 tors. eta vs tors. theta energy: -164.927 Dist. restrs. and SS energy: 25.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -1976.436202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.436202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.535307 (E_RNA) where: Base-Base interactions energy: -1358.183 where: short stacking energy: -573.336 Base-Backbone interact. energy: -3.765 local terms energy: -648.587407 where: bonds (distance) C4'-P energy: -138.963 bonds (distance) P-C4' energy: -127.253 flat angles C4'-P-C4' energy: -145.686 flat angles P-C4'-P energy: -80.052 tors. eta vs tors. theta energy: -156.633 Dist. restrs. and SS energy: 34.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -1715.878841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.878841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.285930 (E_RNA) where: Base-Base interactions energy: -1204.175 where: short stacking energy: -470.318 Base-Backbone interact. energy: -2.860 local terms energy: -548.250628 where: bonds (distance) C4'-P energy: -104.600 bonds (distance) P-C4' energy: -131.911 flat angles C4'-P-C4' energy: -117.410 flat angles P-C4'-P energy: -83.172 tors. eta vs tors. theta energy: -111.158 Dist. restrs. and SS energy: 39.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -1635.068716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.068716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.397443 (E_RNA) where: Base-Base interactions energy: -1120.436 where: short stacking energy: -468.479 Base-Backbone interact. energy: -3.679 local terms energy: -542.283022 where: bonds (distance) C4'-P energy: -105.366 bonds (distance) P-C4' energy: -140.495 flat angles C4'-P-C4' energy: -118.107 flat angles P-C4'-P energy: -67.280 tors. eta vs tors. theta energy: -111.036 Dist. restrs. and SS energy: 31.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -1444.650054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.650054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.331734 (E_RNA) where: Base-Base interactions energy: -976.275 where: short stacking energy: -385.010 Base-Backbone interact. energy: 1.923 local terms energy: -498.979328 where: bonds (distance) C4'-P energy: -132.487 bonds (distance) P-C4' energy: -111.730 flat angles C4'-P-C4' energy: -94.335 flat angles P-C4'-P energy: -81.711 tors. eta vs tors. theta energy: -78.716 Dist. restrs. and SS energy: 28.682 (S_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: 57 Temperature: 1.350000 Total energy: -1444.166710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.166710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.027275 (E_RNA) where: Base-Base interactions energy: -969.891 where: short stacking energy: -382.569 Base-Backbone interact. energy: -1.383 local terms energy: -508.752520 where: bonds (distance) C4'-P energy: -128.914 bonds (distance) P-C4' energy: -128.465 flat angles C4'-P-C4' energy: -116.311 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -98.915 Dist. restrs. and SS energy: 35.861 (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: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2244.919993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.919993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.550832 (E_RNA) where: Base-Base interactions energy: -1547.106 where: short stacking energy: -676.296 Base-Backbone interact. energy: -4.557 local terms energy: -706.888186 where: bonds (distance) C4'-P energy: -139.484 bonds (distance) P-C4' energy: -159.407 flat angles C4'-P-C4' energy: -143.926 flat angles P-C4'-P energy: -93.208 tors. eta vs tors. theta energy: -170.863 Dist. restrs. and SS energy: 13.631 (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: 4 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -2110.268054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.268054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.712501 (E_RNA) where: Base-Base interactions energy: -1454.389 where: short stacking energy: -633.084 Base-Backbone interact. energy: -4.807 local terms energy: -667.515803 where: bonds (distance) C4'-P energy: -138.920 bonds (distance) P-C4' energy: -145.468 flat angles C4'-P-C4' energy: -155.309 flat angles P-C4'-P energy: -81.408 tors. eta vs tors. theta energy: -146.411 Dist. restrs. and SS energy: 16.444 (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: 3 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -2050.518681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.518681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.739199 (E_RNA) where: Base-Base interactions energy: -1447.255 where: short stacking energy: -625.681 Base-Backbone interact. energy: -2.046 local terms energy: -634.438608 where: bonds (distance) C4'-P energy: -135.144 bonds (distance) P-C4' energy: -141.444 flat angles C4'-P-C4' energy: -124.553 flat angles P-C4'-P energy: -72.183 tors. eta vs tors. theta energy: -161.114 Dist. restrs. and SS energy: 33.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -1937.822541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.822541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.401343 (E_RNA) where: Base-Base interactions energy: -1342.071 where: short stacking energy: -577.475 Base-Backbone interact. energy: -1.762 local terms energy: -622.568598 where: bonds (distance) C4'-P energy: -128.504 bonds (distance) P-C4' energy: -129.264 flat angles C4'-P-C4' energy: -143.044 flat angles P-C4'-P energy: -84.956 tors. eta vs tors. theta energy: -136.801 Dist. restrs. and SS energy: 28.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -1759.945016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.945016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.164199 (E_RNA) where: Base-Base interactions energy: -1211.934 where: short stacking energy: -504.089 Base-Backbone interact. energy: 4.069 local terms energy: -596.299151 where: bonds (distance) C4'-P energy: -124.830 bonds (distance) P-C4' energy: -125.380 flat angles C4'-P-C4' energy: -139.829 flat angles P-C4'-P energy: -85.353 tors. eta vs tors. theta energy: -120.908 Dist. restrs. and SS energy: 44.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -1629.407802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.407802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.560551 (E_RNA) where: Base-Base interactions energy: -1136.833 where: short stacking energy: -474.235 Base-Backbone interact. energy: 4.168 local terms energy: -544.895804 where: bonds (distance) C4'-P energy: -120.393 bonds (distance) P-C4' energy: -134.920 flat angles C4'-P-C4' energy: -113.353 flat angles P-C4'-P energy: -63.390 tors. eta vs tors. theta energy: -112.840 Dist. restrs. and SS energy: 48.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -1482.335321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.335321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.932817 (E_RNA) where: Base-Base interactions energy: -1027.869 where: short stacking energy: -391.707 Base-Backbone interact. energy: 0.376 local terms energy: -496.440456 where: bonds (distance) C4'-P energy: -105.489 bonds (distance) P-C4' energy: -123.594 flat angles C4'-P-C4' energy: -105.369 flat angles P-C4'-P energy: -78.424 tors. eta vs tors. theta energy: -83.565 Dist. restrs. and SS energy: 41.597 (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: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1371.341776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.341776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.547754 (E_RNA) where: Base-Base interactions energy: -957.373 where: short stacking energy: -384.675 Base-Backbone interact. energy: -0.630 local terms energy: -463.544638 where: bonds (distance) C4'-P energy: -102.086 bonds (distance) P-C4' energy: -88.621 flat angles C4'-P-C4' energy: -116.953 flat angles P-C4'-P energy: -69.890 tors. eta vs tors. theta energy: -85.994 Dist. restrs. and SS energy: 50.206 (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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2306.242668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.242668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.844010 (E_RNA) where: Base-Base interactions energy: -1588.759 where: short stacking energy: -676.610 Base-Backbone interact. energy: -2.800 local terms energy: -730.284301 where: bonds (distance) C4'-P energy: -151.602 bonds (distance) P-C4' energy: -150.949 flat angles C4'-P-C4' energy: -149.155 flat angles P-C4'-P energy: -106.696 tors. eta vs tors. theta energy: -171.882 Dist. restrs. and SS energy: 15.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -2124.991589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.991589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.137481 (E_RNA) where: Base-Base interactions energy: -1467.819 where: short stacking energy: -637.591 Base-Backbone interact. energy: -3.623 local terms energy: -675.695646 where: bonds (distance) C4'-P energy: -137.146 bonds (distance) P-C4' energy: -143.279 flat angles C4'-P-C4' energy: -144.000 flat angles P-C4'-P energy: -101.782 tors. eta vs tors. theta energy: -149.489 Dist. restrs. and SS energy: 22.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -2083.650686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.650686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.964175 (E_RNA) where: Base-Base interactions energy: -1409.350 where: short stacking energy: -625.186 Base-Backbone interact. energy: -3.654 local terms energy: -705.959539 where: bonds (distance) C4'-P energy: -143.674 bonds (distance) P-C4' energy: -145.778 flat angles C4'-P-C4' energy: -154.767 flat angles P-C4'-P energy: -96.230 tors. eta vs tors. theta energy: -165.510 Dist. restrs. and SS energy: 35.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -1923.066421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.066421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.458880 (E_RNA) where: Base-Base interactions energy: -1312.210 where: short stacking energy: -545.125 Base-Backbone interact. energy: -1.405 local terms energy: -635.844265 where: bonds (distance) C4'-P energy: -145.302 bonds (distance) P-C4' energy: -142.152 flat angles C4'-P-C4' energy: -110.527 flat angles P-C4'-P energy: -91.827 tors. eta vs tors. theta energy: -146.036 Dist. restrs. and SS energy: 26.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -1746.822944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.822944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.841259 (E_RNA) where: Base-Base interactions energy: -1194.240 where: short stacking energy: -496.256 Base-Backbone interact. energy: -2.122 local terms energy: -596.479040 where: bonds (distance) C4'-P energy: -123.868 bonds (distance) P-C4' energy: -136.450 flat angles C4'-P-C4' energy: -133.130 flat angles P-C4'-P energy: -87.097 tors. eta vs tors. theta energy: -115.934 Dist. restrs. and SS energy: 46.018 (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: 8 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -1623.038654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.038654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.334774 (E_RNA) where: Base-Base interactions energy: -1112.427 where: short stacking energy: -454.090 Base-Backbone interact. energy: -5.574 local terms energy: -541.334373 where: bonds (distance) C4'-P energy: -110.493 bonds (distance) P-C4' energy: -128.330 flat angles C4'-P-C4' energy: -114.513 flat angles P-C4'-P energy: -94.118 tors. eta vs tors. theta energy: -93.880 Dist. restrs. and SS energy: 36.296 (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: 6 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -1501.891205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.891205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.559818 (E_RNA) where: Base-Base interactions energy: -1024.397 where: short stacking energy: -420.730 Base-Backbone interact. energy: -3.747 local terms energy: -517.416707 where: bonds (distance) C4'-P energy: -118.582 bonds (distance) P-C4' energy: -117.862 flat angles C4'-P-C4' energy: -109.229 flat angles P-C4'-P energy: -80.445 tors. eta vs tors. theta energy: -91.299 Dist. restrs. and SS energy: 43.669 (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: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1365.944532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.944532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.304194 (E_RNA) where: Base-Base interactions energy: -968.445 where: short stacking energy: -394.736 Base-Backbone interact. energy: -2.638 local terms energy: -439.220872 where: bonds (distance) C4'-P energy: -117.325 bonds (distance) P-C4' energy: -82.798 flat angles C4'-P-C4' energy: -85.626 flat angles P-C4'-P energy: -61.256 tors. eta vs tors. theta energy: -92.216 Dist. restrs. and SS energy: 44.360 (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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2309.775728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.775728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.852701 (E_RNA) where: Base-Base interactions energy: -1606.821 where: short stacking energy: -695.287 Base-Backbone interact. energy: -4.229 local terms energy: -712.802347 where: bonds (distance) C4'-P energy: -126.720 bonds (distance) P-C4' energy: -147.924 flat angles C4'-P-C4' energy: -167.805 flat angles P-C4'-P energy: -94.859 tors. eta vs tors. theta energy: -175.494 Dist. restrs. and SS energy: 14.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -2100.107349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.107349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.697602 (E_RNA) where: Base-Base interactions energy: -1424.048 where: short stacking energy: -606.989 Base-Backbone interact. energy: -1.380 local terms energy: -698.269915 where: bonds (distance) C4'-P energy: -150.150 bonds (distance) P-C4' energy: -143.023 flat angles C4'-P-C4' energy: -155.145 flat angles P-C4'-P energy: -98.860 tors. eta vs tors. theta energy: -151.092 Dist. restrs. and SS energy: 23.590 (S_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: 60 Temperature: 1.028571 Total energy: -2074.774201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.774201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.785717 (E_RNA) where: Base-Base interactions energy: -1454.846 where: short stacking energy: -621.360 Base-Backbone interact. energy: 2.987 local terms energy: -652.926002 where: bonds (distance) C4'-P energy: -145.569 bonds (distance) P-C4' energy: -138.890 flat angles C4'-P-C4' energy: -141.381 flat angles P-C4'-P energy: -71.604 tors. eta vs tors. theta energy: -155.483 Dist. restrs. and SS energy: 30.012 (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: 2 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -1958.597564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.597564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.725696 (E_RNA) where: Base-Base interactions energy: -1359.740 where: short stacking energy: -559.183 Base-Backbone interact. energy: 0.768 local terms energy: -625.753274 where: bonds (distance) C4'-P energy: -131.047 bonds (distance) P-C4' energy: -144.072 flat angles C4'-P-C4' energy: -136.170 flat angles P-C4'-P energy: -69.777 tors. eta vs tors. theta energy: -144.688 Dist. restrs. and SS energy: 26.128 (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: 60 Temperature: 1.157143 Total energy: -1753.731515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.731515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.502269 (E_RNA) where: Base-Base interactions energy: -1217.850 where: short stacking energy: -501.128 Base-Backbone interact. energy: -1.623 local terms energy: -572.029240 where: bonds (distance) C4'-P energy: -114.732 bonds (distance) P-C4' energy: -120.866 flat angles C4'-P-C4' energy: -127.961 flat angles P-C4'-P energy: -83.636 tors. eta vs tors. theta energy: -124.834 Dist. restrs. and SS energy: 37.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -1665.492432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.492432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.223596 (E_RNA) where: Base-Base interactions energy: -1142.992 where: short stacking energy: -520.622 Base-Backbone interact. energy: 4.692 local terms energy: -565.924254 where: bonds (distance) C4'-P energy: -108.124 bonds (distance) P-C4' energy: -128.348 flat angles C4'-P-C4' energy: -138.336 flat angles P-C4'-P energy: -79.512 tors. eta vs tors. theta energy: -111.605 Dist. restrs. and SS energy: 38.731 (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: 6 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -1468.893304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.893304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.672089 (E_RNA) where: Base-Base interactions energy: -1017.158 where: short stacking energy: -379.985 Base-Backbone interact. energy: 1.182 local terms energy: -489.696412 where: bonds (distance) C4'-P energy: -102.506 bonds (distance) P-C4' energy: -116.538 flat angles C4'-P-C4' energy: -104.977 flat angles P-C4'-P energy: -73.441 tors. eta vs tors. theta energy: -92.235 Dist. restrs. and SS energy: 36.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1342.567469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.567469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.837766 (E_RNA) where: Base-Base interactions energy: -918.033 where: short stacking energy: -389.569 Base-Backbone interact. energy: -1.833 local terms energy: -484.971589 where: bonds (distance) C4'-P energy: -115.842 bonds (distance) P-C4' energy: -114.035 flat angles C4'-P-C4' energy: -107.471 flat angles P-C4'-P energy: -57.397 tors. eta vs tors. theta energy: -90.227 Dist. restrs. and SS energy: 62.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2325.835227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.835227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.585840 (E_RNA) where: Base-Base interactions energy: -1597.961 where: short stacking energy: -708.821 Base-Backbone interact. energy: -3.319 local terms energy: -739.305496 where: bonds (distance) C4'-P energy: -145.263 bonds (distance) P-C4' energy: -142.165 flat angles C4'-P-C4' energy: -166.412 flat angles P-C4'-P energy: -99.280 tors. eta vs tors. theta energy: -186.186 Dist. restrs. and SS energy: 14.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -2105.460856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.460856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.094688 (E_RNA) where: Base-Base interactions energy: -1446.976 where: short stacking energy: -626.833 Base-Backbone interact. energy: -2.857 local terms energy: -674.260814 where: bonds (distance) C4'-P energy: -135.128 bonds (distance) P-C4' energy: -144.692 flat angles C4'-P-C4' energy: -143.623 flat angles P-C4'-P energy: -95.977 tors. eta vs tors. theta energy: -154.842 Dist. restrs. and SS energy: 18.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -2052.705501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.705501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.521782 (E_RNA) where: Base-Base interactions energy: -1426.533 where: short stacking energy: -631.700 Base-Backbone interact. energy: -3.777 local terms energy: -654.212263 where: bonds (distance) C4'-P energy: -120.437 bonds (distance) P-C4' energy: -137.169 flat angles C4'-P-C4' energy: -143.452 flat angles P-C4'-P energy: -99.745 tors. eta vs tors. theta energy: -153.409 Dist. restrs. and SS energy: 31.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -2009.844896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.844896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.085895 (E_RNA) where: Base-Base interactions energy: -1390.613 where: short stacking energy: -571.140 Base-Backbone interact. energy: -2.504 local terms energy: -632.969202 where: bonds (distance) C4'-P energy: -135.952 bonds (distance) P-C4' energy: -137.052 flat angles C4'-P-C4' energy: -136.924 flat angles P-C4'-P energy: -85.274 tors. eta vs tors. theta energy: -137.767 Dist. restrs. and SS energy: 16.241 (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: 5 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -1784.687481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.687481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.488641 (E_RNA) where: Base-Base interactions energy: -1231.073 where: short stacking energy: -520.718 Base-Backbone interact. energy: 2.206 local terms energy: -601.621727 where: bonds (distance) C4'-P energy: -123.907 bonds (distance) P-C4' energy: -128.470 flat angles C4'-P-C4' energy: -135.257 flat angles P-C4'-P energy: -85.178 tors. eta vs tors. theta energy: -128.809 Dist. restrs. and SS energy: 45.801 (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: 8 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -1767.567099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.567099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.182040 (E_RNA) where: Base-Base interactions energy: -1234.481 where: short stacking energy: -533.504 Base-Backbone interact. energy: -3.794 local terms energy: -565.906814 where: bonds (distance) C4'-P energy: -114.071 bonds (distance) P-C4' energy: -119.911 flat angles C4'-P-C4' energy: -131.984 flat angles P-C4'-P energy: -65.246 tors. eta vs tors. theta energy: -134.694 Dist. restrs. and SS energy: 36.615 (S_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: 61 Temperature: 1.285714 Total energy: -1504.658587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.658587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.018571 (E_RNA) where: Base-Base interactions energy: -1016.033 where: short stacking energy: -446.264 Base-Backbone interact. energy: -3.507 local terms energy: -522.478472 where: bonds (distance) C4'-P energy: -103.194 bonds (distance) P-C4' energy: -120.200 flat angles C4'-P-C4' energy: -133.132 flat angles P-C4'-P energy: -63.928 tors. eta vs tors. theta energy: -102.025 Dist. restrs. and SS energy: 37.360 (S_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: 61 Temperature: 1.350000 Total energy: -1349.870444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.870444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.864564 (E_RNA) where: Base-Base interactions energy: -929.134 where: short stacking energy: -413.232 Base-Backbone interact. energy: -5.180 local terms energy: -489.550772 where: bonds (distance) C4'-P energy: -112.687 bonds (distance) P-C4' energy: -112.685 flat angles C4'-P-C4' energy: -114.894 flat angles P-C4'-P energy: -65.835 tors. eta vs tors. theta energy: -83.451 Dist. restrs. and SS energy: 73.994 (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: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2313.147056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.147056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.520291 (E_RNA) where: Base-Base interactions energy: -1615.465 where: short stacking energy: -713.020 Base-Backbone interact. energy: -0.865 local terms energy: -713.190004 where: bonds (distance) C4'-P energy: -142.511 bonds (distance) P-C4' energy: -145.488 flat angles C4'-P-C4' energy: -150.724 flat angles P-C4'-P energy: -95.893 tors. eta vs tors. theta energy: -178.574 Dist. restrs. and SS energy: 16.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -2123.310345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.310345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.015715 (E_RNA) where: Base-Base interactions energy: -1464.867 where: short stacking energy: -641.445 Base-Backbone interact. energy: -2.163 local terms energy: -678.985240 where: bonds (distance) C4'-P energy: -140.265 bonds (distance) P-C4' energy: -137.641 flat angles C4'-P-C4' energy: -149.402 flat angles P-C4'-P energy: -89.693 tors. eta vs tors. theta energy: -161.984 Dist. restrs. and SS energy: 22.705 (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: 3 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -2033.988343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.988343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.732820 (E_RNA) where: Base-Base interactions energy: -1390.433 where: short stacking energy: -617.893 Base-Backbone interact. energy: -3.028 local terms energy: -675.271213 where: bonds (distance) C4'-P energy: -139.661 bonds (distance) P-C4' energy: -137.183 flat angles C4'-P-C4' energy: -148.354 flat angles P-C4'-P energy: -95.248 tors. eta vs tors. theta energy: -154.826 Dist. restrs. and SS energy: 34.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -2008.768145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.768145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.915627 (E_RNA) where: Base-Base interactions energy: -1399.297 where: short stacking energy: -582.917 Base-Backbone interact. energy: -3.305 local terms energy: -637.313494 where: bonds (distance) C4'-P energy: -114.283 bonds (distance) P-C4' energy: -142.061 flat angles C4'-P-C4' energy: -134.481 flat angles P-C4'-P energy: -93.282 tors. eta vs tors. theta energy: -153.206 Dist. restrs. and SS energy: 31.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -1777.985199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.985199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.882137 (E_RNA) where: Base-Base interactions energy: -1225.700 where: short stacking energy: -508.339 Base-Backbone interact. energy: -2.841 local terms energy: -593.341946 where: bonds (distance) C4'-P energy: -128.400 bonds (distance) P-C4' energy: -127.937 flat angles C4'-P-C4' energy: -125.145 flat angles P-C4'-P energy: -84.599 tors. eta vs tors. theta energy: -127.260 Dist. restrs. and SS energy: 43.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -1670.207626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.207626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.558944 (E_RNA) where: Base-Base interactions energy: -1129.256 where: short stacking energy: -479.112 Base-Backbone interact. energy: 1.822 local terms energy: -571.124900 where: bonds (distance) C4'-P energy: -131.937 bonds (distance) P-C4' energy: -116.552 flat angles C4'-P-C4' energy: -120.093 flat angles P-C4'-P energy: -75.340 tors. eta vs tors. theta energy: -127.203 Dist. restrs. and SS energy: 28.351 (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: 62 Temperature: 1.285714 Total energy: -1487.548689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.548689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.705629 (E_RNA) where: Base-Base interactions energy: -989.525 where: short stacking energy: -434.234 Base-Backbone interact. energy: -0.131 local terms energy: -533.049551 where: bonds (distance) C4'-P energy: -111.032 bonds (distance) P-C4' energy: -119.298 flat angles C4'-P-C4' energy: -129.744 flat angles P-C4'-P energy: -68.471 tors. eta vs tors. theta energy: -104.504 Dist. restrs. and SS energy: 35.157 (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: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1354.487446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.487446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.650213 (E_RNA) where: Base-Base interactions energy: -947.220 where: short stacking energy: -391.493 Base-Backbone interact. energy: 7.196 local terms energy: -481.626339 where: bonds (distance) C4'-P energy: -112.630 bonds (distance) P-C4' energy: -101.771 flat angles C4'-P-C4' energy: -122.210 flat angles P-C4'-P energy: -68.311 tors. eta vs tors. theta energy: -76.705 Dist. restrs. and SS energy: 67.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2325.174154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.174154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.406136 (E_RNA) where: Base-Base interactions energy: -1625.182 where: short stacking energy: -714.067 Base-Backbone interact. energy: -1.821 local terms energy: -713.402488 where: bonds (distance) C4'-P energy: -149.475 bonds (distance) P-C4' energy: -145.535 flat angles C4'-P-C4' energy: -146.778 flat angles P-C4'-P energy: -89.830 tors. eta vs tors. theta energy: -181.785 Dist. restrs. and SS energy: 15.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -2129.603797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.603797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.533099 (E_RNA) where: Base-Base interactions energy: -1511.477 where: short stacking energy: -657.058 Base-Backbone interact. energy: -2.590 local terms energy: -637.465383 where: bonds (distance) C4'-P energy: -125.877 bonds (distance) P-C4' energy: -123.291 flat angles C4'-P-C4' energy: -145.494 flat angles P-C4'-P energy: -85.345 tors. eta vs tors. theta energy: -157.458 Dist. restrs. and SS energy: 21.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -1988.053875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.053875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.151048 (E_RNA) where: Base-Base interactions energy: -1356.348 where: short stacking energy: -579.258 Base-Backbone interact. energy: -0.684 local terms energy: -663.118688 where: bonds (distance) C4'-P energy: -135.568 bonds (distance) P-C4' energy: -145.130 flat angles C4'-P-C4' energy: -151.854 flat angles P-C4'-P energy: -81.451 tors. eta vs tors. theta energy: -149.115 Dist. restrs. and SS energy: 32.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -2008.886739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.886739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.256372 (E_RNA) where: Base-Base interactions energy: -1390.284 where: short stacking energy: -560.671 Base-Backbone interact. energy: -4.845 local terms energy: -645.127176 where: bonds (distance) C4'-P energy: -130.426 bonds (distance) P-C4' energy: -134.681 flat angles C4'-P-C4' energy: -148.312 flat angles P-C4'-P energy: -87.956 tors. eta vs tors. theta energy: -143.752 Dist. restrs. and SS energy: 31.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -1716.899511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.899511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.962844 (E_RNA) where: Base-Base interactions energy: -1172.405 where: short stacking energy: -494.806 Base-Backbone interact. energy: -1.453 local terms energy: -588.105670 where: bonds (distance) C4'-P energy: -119.454 bonds (distance) P-C4' energy: -124.400 flat angles C4'-P-C4' energy: -150.681 flat angles P-C4'-P energy: -74.222 tors. eta vs tors. theta energy: -119.348 Dist. restrs. and SS energy: 45.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -1652.425257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.425257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.554469 (E_RNA) where: Base-Base interactions energy: -1164.743 where: short stacking energy: -471.797 Base-Backbone interact. energy: 0.178 local terms energy: -513.989818 where: bonds (distance) C4'-P energy: -119.062 bonds (distance) P-C4' energy: -90.592 flat angles C4'-P-C4' energy: -113.399 flat angles P-C4'-P energy: -85.483 tors. eta vs tors. theta energy: -105.453 Dist. restrs. and SS energy: 26.129 (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: 6 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -1496.485726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.485726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.513217 (E_RNA) where: Base-Base interactions energy: -1015.028 where: short stacking energy: -422.945 Base-Backbone interact. energy: -1.997 local terms energy: -509.487330 where: bonds (distance) C4'-P energy: -118.467 bonds (distance) P-C4' energy: -112.141 flat angles C4'-P-C4' energy: -126.193 flat angles P-C4'-P energy: -50.743 tors. eta vs tors. theta energy: -101.944 Dist. restrs. and SS energy: 30.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1373.598465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.598465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.056701 (E_RNA) where: Base-Base interactions energy: -931.065 where: short stacking energy: -376.744 Base-Backbone interact. energy: 3.169 local terms energy: -490.160179 where: bonds (distance) C4'-P energy: -91.451 bonds (distance) P-C4' energy: -114.127 flat angles C4'-P-C4' energy: -115.978 flat angles P-C4'-P energy: -80.857 tors. eta vs tors. theta energy: -87.748 Dist. restrs. and SS energy: 44.458 (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: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2294.044394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.044394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.400462 (E_RNA) where: Base-Base interactions energy: -1598.340 where: short stacking energy: -692.985 Base-Backbone interact. energy: -2.520 local terms energy: -708.540978 where: bonds (distance) C4'-P energy: -132.550 bonds (distance) P-C4' energy: -147.296 flat angles C4'-P-C4' energy: -158.803 flat angles P-C4'-P energy: -85.773 tors. eta vs tors. theta energy: -184.119 Dist. restrs. and SS energy: 15.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -2141.736124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.736124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.836163 (E_RNA) where: Base-Base interactions energy: -1466.756 where: short stacking energy: -644.411 Base-Backbone interact. energy: 2.320 local terms energy: -700.400329 where: bonds (distance) C4'-P energy: -129.926 bonds (distance) P-C4' energy: -148.326 flat angles C4'-P-C4' energy: -155.527 flat angles P-C4'-P energy: -96.930 tors. eta vs tors. theta energy: -169.690 Dist. restrs. and SS energy: 23.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -2101.954926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.954926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.972367 (E_RNA) where: Base-Base interactions energy: -1447.294 where: short stacking energy: -602.645 Base-Backbone interact. energy: -4.273 local terms energy: -670.405173 where: bonds (distance) C4'-P energy: -136.666 bonds (distance) P-C4' energy: -137.488 flat angles C4'-P-C4' energy: -168.630 flat angles P-C4'-P energy: -77.883 tors. eta vs tors. theta energy: -149.738 Dist. restrs. and SS energy: 20.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -1952.601831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.601831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.026389 (E_RNA) where: Base-Base interactions energy: -1350.662 where: short stacking energy: -556.660 Base-Backbone interact. energy: 0.235 local terms energy: -629.599647 where: bonds (distance) C4'-P energy: -139.712 bonds (distance) P-C4' energy: -136.083 flat angles C4'-P-C4' energy: -121.324 flat angles P-C4'-P energy: -81.970 tors. eta vs tors. theta energy: -150.510 Dist. restrs. and SS energy: 27.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -1712.937692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.937692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.153010 (E_RNA) where: Base-Base interactions energy: -1191.893 where: short stacking energy: -491.594 Base-Backbone interact. energy: 1.458 local terms energy: -557.718011 where: bonds (distance) C4'-P energy: -111.754 bonds (distance) P-C4' energy: -133.342 flat angles C4'-P-C4' energy: -110.262 flat angles P-C4'-P energy: -95.336 tors. eta vs tors. theta energy: -107.024 Dist. restrs. and SS energy: 35.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -1665.752425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.752425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.859574 (E_RNA) where: Base-Base interactions energy: -1224.308 where: short stacking energy: -529.885 Base-Backbone interact. energy: 4.227 local terms energy: -476.778672 where: bonds (distance) C4'-P energy: -104.053 bonds (distance) P-C4' energy: -113.611 flat angles C4'-P-C4' energy: -96.185 flat angles P-C4'-P energy: -45.720 tors. eta vs tors. theta energy: -117.209 Dist. restrs. and SS energy: 31.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -1549.923441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.923441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.497459 (E_RNA) where: Base-Base interactions energy: -1074.073 where: short stacking energy: -423.819 Base-Backbone interact. energy: -3.333 local terms energy: -505.090909 where: bonds (distance) C4'-P energy: -100.635 bonds (distance) P-C4' energy: -119.539 flat angles C4'-P-C4' energy: -121.961 flat angles P-C4'-P energy: -62.972 tors. eta vs tors. theta energy: -99.984 Dist. restrs. and SS energy: 32.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1354.576357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.576357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.970819 (E_RNA) where: Base-Base interactions energy: -969.558 where: short stacking energy: -389.696 Base-Backbone interact. energy: 6.514 local terms energy: -443.926066 where: bonds (distance) C4'-P energy: -102.139 bonds (distance) P-C4' energy: -112.124 flat angles C4'-P-C4' energy: -89.962 flat angles P-C4'-P energy: -53.481 tors. eta vs tors. theta energy: -86.220 Dist. restrs. and SS energy: 52.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2278.659182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.659182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.288923 (E_RNA) where: Base-Base interactions energy: -1578.557 where: short stacking energy: -701.036 Base-Backbone interact. energy: 1.105 local terms energy: -712.836965 where: bonds (distance) C4'-P energy: -158.873 bonds (distance) P-C4' energy: -146.657 flat angles C4'-P-C4' energy: -152.375 flat angles P-C4'-P energy: -83.823 tors. eta vs tors. theta energy: -171.108 Dist. restrs. and SS energy: 11.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -2162.594730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.594730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.237732 (E_RNA) where: Base-Base interactions energy: -1512.894 where: short stacking energy: -621.244 Base-Backbone interact. energy: 0.177 local terms energy: -671.521293 where: bonds (distance) C4'-P energy: -122.273 bonds (distance) P-C4' energy: -137.945 flat angles C4'-P-C4' energy: -151.729 flat angles P-C4'-P energy: -94.096 tors. eta vs tors. theta energy: -165.477 Dist. restrs. and SS energy: 21.643 (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: 4 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -2094.308099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.308099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.593313 (E_RNA) where: Base-Base interactions energy: -1471.265 where: short stacking energy: -640.656 Base-Backbone interact. energy: 0.056 local terms energy: -645.383587 where: bonds (distance) C4'-P energy: -124.136 bonds (distance) P-C4' energy: -123.206 flat angles C4'-P-C4' energy: -152.295 flat angles P-C4'-P energy: -92.135 tors. eta vs tors. theta energy: -153.612 Dist. restrs. and SS energy: 22.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -1923.587329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.587329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.521937 (E_RNA) where: Base-Base interactions energy: -1332.254 where: short stacking energy: -563.266 Base-Backbone interact. energy: -1.212 local terms energy: -615.055959 where: bonds (distance) C4'-P energy: -143.752 bonds (distance) P-C4' energy: -131.925 flat angles C4'-P-C4' energy: -135.037 flat angles P-C4'-P energy: -66.545 tors. eta vs tors. theta energy: -137.797 Dist. restrs. and SS energy: 24.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -1709.316319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.316319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.164232 (E_RNA) where: Base-Base interactions energy: -1184.045 where: short stacking energy: -490.966 Base-Backbone interact. energy: 4.469 local terms energy: -565.589101 where: bonds (distance) C4'-P energy: -122.217 bonds (distance) P-C4' energy: -124.627 flat angles C4'-P-C4' energy: -131.914 flat angles P-C4'-P energy: -74.161 tors. eta vs tors. theta energy: -112.670 Dist. restrs. and SS energy: 35.848 (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: 8 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -1712.231290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.231290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.319377 (E_RNA) where: Base-Base interactions energy: -1192.667 where: short stacking energy: -499.924 Base-Backbone interact. energy: -3.026 local terms energy: -559.626649 where: bonds (distance) C4'-P energy: -116.331 bonds (distance) P-C4' energy: -128.826 flat angles C4'-P-C4' energy: -138.382 flat angles P-C4'-P energy: -66.520 tors. eta vs tors. theta energy: -109.568 Dist. restrs. and SS energy: 43.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -1583.789734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.789734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.817866 (E_RNA) where: Base-Base interactions energy: -1078.177 where: short stacking energy: -455.067 Base-Backbone interact. energy: -3.476 local terms energy: -531.164235 where: bonds (distance) C4'-P energy: -113.177 bonds (distance) P-C4' energy: -131.599 flat angles C4'-P-C4' energy: -118.603 flat angles P-C4'-P energy: -58.188 tors. eta vs tors. theta energy: -109.596 Dist. restrs. and SS energy: 29.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1416.179726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.179726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.679484 (E_RNA) where: Base-Base interactions energy: -991.630 where: short stacking energy: -402.214 Base-Backbone interact. energy: 1.293 local terms energy: -457.342969 where: bonds (distance) C4'-P energy: -96.006 bonds (distance) P-C4' energy: -99.417 flat angles C4'-P-C4' energy: -111.324 flat angles P-C4'-P energy: -70.266 tors. eta vs tors. theta energy: -80.329 Dist. restrs. and SS energy: 31.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2293.124095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.124095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.371526 (E_RNA) where: Base-Base interactions energy: -1578.321 where: short stacking energy: -683.307 Base-Backbone interact. energy: -0.153 local terms energy: -727.898023 where: bonds (distance) C4'-P energy: -143.875 bonds (distance) P-C4' energy: -137.746 flat angles C4'-P-C4' energy: -159.297 flat angles P-C4'-P energy: -108.934 tors. eta vs tors. theta energy: -178.046 Dist. restrs. and SS energy: 13.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -2202.108002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.108002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.428850 (E_RNA) where: Base-Base interactions energy: -1532.980 where: short stacking energy: -624.963 Base-Backbone interact. energy: -1.850 local terms energy: -689.598182 where: bonds (distance) C4'-P energy: -128.940 bonds (distance) P-C4' energy: -141.849 flat angles C4'-P-C4' energy: -152.010 flat angles P-C4'-P energy: -98.530 tors. eta vs tors. theta energy: -168.270 Dist. restrs. and SS energy: 22.321 (S_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: 66 Temperature: 1.028571 Total energy: -2095.241462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.241462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.154806 (E_RNA) where: Base-Base interactions energy: -1443.173 where: short stacking energy: -607.607 Base-Backbone interact. energy: -2.638 local terms energy: -670.343109 where: bonds (distance) C4'-P energy: -142.457 bonds (distance) P-C4' energy: -135.191 flat angles C4'-P-C4' energy: -147.894 flat angles P-C4'-P energy: -91.030 tors. eta vs tors. theta energy: -153.771 Dist. restrs. and SS energy: 20.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -1924.948866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.948866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.187186 (E_RNA) where: Base-Base interactions energy: -1337.753 where: short stacking energy: -552.263 Base-Backbone interact. energy: 6.298 local terms energy: -625.732306 where: bonds (distance) C4'-P energy: -133.941 bonds (distance) P-C4' energy: -129.272 flat angles C4'-P-C4' energy: -123.524 flat angles P-C4'-P energy: -88.962 tors. eta vs tors. theta energy: -150.033 Dist. restrs. and SS energy: 32.238 (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: 5 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -1683.791069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.791069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.454941 (E_RNA) where: Base-Base interactions energy: -1136.992 where: short stacking energy: -458.185 Base-Backbone interact. energy: -2.789 local terms energy: -592.674001 where: bonds (distance) C4'-P energy: -122.297 bonds (distance) P-C4' energy: -160.596 flat angles C4'-P-C4' energy: -120.228 flat angles P-C4'-P energy: -83.892 tors. eta vs tors. theta energy: -105.660 Dist. restrs. and SS energy: 48.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -1742.724528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.724528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.259567 (E_RNA) where: Base-Base interactions energy: -1202.481 where: short stacking energy: -518.691 Base-Backbone interact. energy: -2.011 local terms energy: -585.767118 where: bonds (distance) C4'-P energy: -134.038 bonds (distance) P-C4' energy: -133.062 flat angles C4'-P-C4' energy: -118.997 flat angles P-C4'-P energy: -70.993 tors. eta vs tors. theta energy: -128.677 Dist. restrs. and SS energy: 47.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -1448.853408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.853408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.201131 (E_RNA) where: Base-Base interactions energy: -1007.974 where: short stacking energy: -393.350 Base-Backbone interact. energy: -1.099 local terms energy: -472.128685 where: bonds (distance) C4'-P energy: -99.470 bonds (distance) P-C4' energy: -121.080 flat angles C4'-P-C4' energy: -106.057 flat angles P-C4'-P energy: -79.105 tors. eta vs tors. theta energy: -66.417 Dist. restrs. and SS energy: 32.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1545.132560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.132560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.025307 (E_RNA) where: Base-Base interactions energy: -1063.338 where: short stacking energy: -439.942 Base-Backbone interact. energy: 2.147 local terms energy: -522.834197 where: bonds (distance) C4'-P energy: -123.168 bonds (distance) P-C4' energy: -118.504 flat angles C4'-P-C4' energy: -119.792 flat angles P-C4'-P energy: -53.803 tors. eta vs tors. theta energy: -107.568 Dist. restrs. and SS energy: 38.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2311.163747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.163747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.480177 (E_RNA) where: Base-Base interactions energy: -1587.551 where: short stacking energy: -693.701 Base-Backbone interact. energy: -5.207 local terms energy: -727.722218 where: bonds (distance) C4'-P energy: -154.801 bonds (distance) P-C4' energy: -148.253 flat angles C4'-P-C4' energy: -147.058 flat angles P-C4'-P energy: -92.144 tors. eta vs tors. theta energy: -185.465 Dist. restrs. and SS energy: 9.316 (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: 2 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -2222.494776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.494776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.571356 (E_RNA) where: Base-Base interactions energy: -1525.695 where: short stacking energy: -639.144 Base-Backbone interact. energy: -1.736 local terms energy: -722.139998 where: bonds (distance) C4'-P energy: -147.140 bonds (distance) P-C4' energy: -160.519 flat angles C4'-P-C4' energy: -150.251 flat angles P-C4'-P energy: -94.572 tors. eta vs tors. theta energy: -169.657 Dist. restrs. and SS energy: 27.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -2060.905599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.905599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.246904 (E_RNA) where: Base-Base interactions energy: -1459.632 where: short stacking energy: -605.180 Base-Backbone interact. energy: -2.981 local terms energy: -617.633237 where: bonds (distance) C4'-P energy: -131.461 bonds (distance) P-C4' energy: -139.391 flat angles C4'-P-C4' energy: -121.556 flat angles P-C4'-P energy: -82.137 tors. eta vs tors. theta energy: -143.089 Dist. restrs. and SS energy: 19.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -2006.849242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.849242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.635086 (E_RNA) where: Base-Base interactions energy: -1369.170 where: short stacking energy: -598.785 Base-Backbone interact. energy: -1.232 local terms energy: -662.233794 where: bonds (distance) C4'-P energy: -145.162 bonds (distance) P-C4' energy: -127.210 flat angles C4'-P-C4' energy: -146.082 flat angles P-C4'-P energy: -91.246 tors. eta vs tors. theta energy: -152.534 Dist. restrs. and SS energy: 25.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -1693.852833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.852833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.468433 (E_RNA) where: Base-Base interactions energy: -1170.158 where: short stacking energy: -458.349 Base-Backbone interact. energy: -5.975 local terms energy: -559.335387 where: bonds (distance) C4'-P energy: -124.005 bonds (distance) P-C4' energy: -117.523 flat angles C4'-P-C4' energy: -117.821 flat angles P-C4'-P energy: -87.803 tors. eta vs tors. theta energy: -112.183 Dist. restrs. and SS energy: 41.616 (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: 8 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -1719.979936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.979936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.437057 (E_RNA) where: Base-Base interactions energy: -1164.535 where: short stacking energy: -498.941 Base-Backbone interact. energy: -1.040 local terms energy: -592.862334 where: bonds (distance) C4'-P energy: -127.113 bonds (distance) P-C4' energy: -135.699 flat angles C4'-P-C4' energy: -139.411 flat angles P-C4'-P energy: -60.099 tors. eta vs tors. theta energy: -130.540 Dist. restrs. and SS energy: 38.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -1499.341091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.341091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.843819 (E_RNA) where: Base-Base interactions energy: -996.968 where: short stacking energy: -417.554 Base-Backbone interact. energy: 3.598 local terms energy: -541.473483 where: bonds (distance) C4'-P energy: -117.327 bonds (distance) P-C4' energy: -137.324 flat angles C4'-P-C4' energy: -136.390 flat angles P-C4'-P energy: -52.138 tors. eta vs tors. theta energy: -98.294 Dist. restrs. and SS energy: 35.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1485.329227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.329227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.071678 (E_RNA) where: Base-Base interactions energy: -1033.392 where: short stacking energy: -444.066 Base-Backbone interact. energy: 2.603 local terms energy: -499.282386 where: bonds (distance) C4'-P energy: -126.275 bonds (distance) P-C4' energy: -117.760 flat angles C4'-P-C4' energy: -91.588 flat angles P-C4'-P energy: -74.375 tors. eta vs tors. theta energy: -89.284 Dist. restrs. and SS energy: 44.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2336.397081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.397081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.386397 (E_RNA) where: Base-Base interactions energy: -1621.938 where: short stacking energy: -704.836 Base-Backbone interact. energy: -3.027 local terms energy: -720.421430 where: bonds (distance) C4'-P energy: -138.741 bonds (distance) P-C4' energy: -153.756 flat angles C4'-P-C4' energy: -151.269 flat angles P-C4'-P energy: -82.941 tors. eta vs tors. theta energy: -193.714 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -2228.199759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.199759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.487656 (E_RNA) where: Base-Base interactions energy: -1520.021 where: short stacking energy: -646.686 Base-Backbone interact. energy: -4.050 local terms energy: -730.416991 where: bonds (distance) C4'-P energy: -146.301 bonds (distance) P-C4' energy: -148.194 flat angles C4'-P-C4' energy: -144.483 flat angles P-C4'-P energy: -113.709 tors. eta vs tors. theta energy: -177.730 Dist. restrs. and SS energy: 26.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -2102.413343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.413343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.452855 (E_RNA) where: Base-Base interactions energy: -1460.707 where: short stacking energy: -631.129 Base-Backbone interact. energy: -4.278 local terms energy: -666.468604 where: bonds (distance) C4'-P energy: -130.771 bonds (distance) P-C4' energy: -142.392 flat angles C4'-P-C4' energy: -156.574 flat angles P-C4'-P energy: -80.971 tors. eta vs tors. theta energy: -155.760 Dist. restrs. and SS energy: 29.040 (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: 3 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -1992.009233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.009233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.344944 (E_RNA) where: Base-Base interactions energy: -1373.044 where: short stacking energy: -561.252 Base-Backbone interact. energy: -1.623 local terms energy: -642.677956 where: bonds (distance) C4'-P energy: -127.365 bonds (distance) P-C4' energy: -145.717 flat angles C4'-P-C4' energy: -148.246 flat angles P-C4'-P energy: -85.882 tors. eta vs tors. theta energy: -135.468 Dist. restrs. and SS energy: 25.336 (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: 8 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -1752.597210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.597210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.924037 (E_RNA) where: Base-Base interactions energy: -1205.610 where: short stacking energy: -530.120 Base-Backbone interact. energy: -0.004 local terms energy: -582.310544 where: bonds (distance) C4'-P energy: -116.184 bonds (distance) P-C4' energy: -127.785 flat angles C4'-P-C4' energy: -135.621 flat angles P-C4'-P energy: -63.654 tors. eta vs tors. theta energy: -139.067 Dist. restrs. and SS energy: 35.327 (S_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: 68 Temperature: 1.221429 Total energy: -1610.347307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.347307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.343019 (E_RNA) where: Base-Base interactions energy: -1121.935 where: short stacking energy: -449.156 Base-Backbone interact. energy: -2.791 local terms energy: -528.616920 where: bonds (distance) C4'-P energy: -101.709 bonds (distance) P-C4' energy: -132.353 flat angles C4'-P-C4' energy: -116.649 flat angles P-C4'-P energy: -72.864 tors. eta vs tors. theta energy: -105.043 Dist. restrs. and SS energy: 42.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -1531.864038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.864038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.391772 (E_RNA) where: Base-Base interactions energy: -1061.028 where: short stacking energy: -446.083 Base-Backbone interact. energy: 1.585 local terms energy: -500.948389 where: bonds (distance) C4'-P energy: -109.209 bonds (distance) P-C4' energy: -101.842 flat angles C4'-P-C4' energy: -122.824 flat angles P-C4'-P energy: -52.157 tors. eta vs tors. theta energy: -114.917 Dist. restrs. and SS energy: 28.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1497.290790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.290790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.949614 (E_RNA) where: Base-Base interactions energy: -1055.420 where: short stacking energy: -432.256 Base-Backbone interact. energy: -2.137 local terms energy: -477.393234 where: bonds (distance) C4'-P energy: -86.409 bonds (distance) P-C4' energy: -105.220 flat angles C4'-P-C4' energy: -113.601 flat angles P-C4'-P energy: -69.356 tors. eta vs tors. theta energy: -102.807 Dist. restrs. and SS energy: 37.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2311.802829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.802829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.938456 (E_RNA) where: Base-Base interactions energy: -1558.173 where: short stacking energy: -687.551 Base-Backbone interact. energy: -2.090 local terms energy: -757.674545 where: bonds (distance) C4'-P energy: -150.855 bonds (distance) P-C4' energy: -156.770 flat angles C4'-P-C4' energy: -171.688 flat angles P-C4'-P energy: -90.279 tors. eta vs tors. theta energy: -188.081 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -2214.291736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.291736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.950569 (E_RNA) where: Base-Base interactions energy: -1524.181 where: short stacking energy: -625.685 Base-Backbone interact. energy: -3.441 local terms energy: -713.328233 where: bonds (distance) C4'-P energy: -134.524 bonds (distance) P-C4' energy: -151.692 flat angles C4'-P-C4' energy: -155.463 flat angles P-C4'-P energy: -94.310 tors. eta vs tors. theta energy: -177.339 Dist. restrs. and SS energy: 26.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -2094.650657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.650657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.734397 (E_RNA) where: Base-Base interactions energy: -1493.740 where: short stacking energy: -625.655 Base-Backbone interact. energy: -0.217 local terms energy: -620.777958 where: bonds (distance) C4'-P energy: -130.302 bonds (distance) P-C4' energy: -126.840 flat angles C4'-P-C4' energy: -146.055 flat angles P-C4'-P energy: -65.206 tors. eta vs tors. theta energy: -152.375 Dist. restrs. and SS energy: 20.084 (S_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: 69 Temperature: 1.092857 Total energy: -1891.948217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.948217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.845637 (E_RNA) where: Base-Base interactions energy: -1307.346 where: short stacking energy: -535.029 Base-Backbone interact. energy: -1.321 local terms energy: -607.178157 where: bonds (distance) C4'-P energy: -128.107 bonds (distance) P-C4' energy: -149.305 flat angles C4'-P-C4' energy: -140.727 flat angles P-C4'-P energy: -70.386 tors. eta vs tors. theta energy: -118.654 Dist. restrs. and SS energy: 23.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -1781.034525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.034525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.347336 (E_RNA) where: Base-Base interactions energy: -1208.150 where: short stacking energy: -537.733 Base-Backbone interact. energy: -0.700 local terms energy: -608.497863 where: bonds (distance) C4'-P energy: -116.314 bonds (distance) P-C4' energy: -144.118 flat angles C4'-P-C4' energy: -130.729 flat angles P-C4'-P energy: -67.364 tors. eta vs tors. theta energy: -149.972 Dist. restrs. and SS energy: 36.313 (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: 5 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -1619.968742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.968742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.887454 (E_RNA) where: Base-Base interactions energy: -1134.104 where: short stacking energy: -475.837 Base-Backbone interact. energy: 1.517 local terms energy: -545.300465 where: bonds (distance) C4'-P energy: -118.541 bonds (distance) P-C4' energy: -133.011 flat angles C4'-P-C4' energy: -138.696 flat angles P-C4'-P energy: -54.961 tors. eta vs tors. theta energy: -100.092 Dist. restrs. and SS energy: 57.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -1545.033681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.033681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.318987 (E_RNA) where: Base-Base interactions energy: -1074.997 where: short stacking energy: -447.609 Base-Backbone interact. energy: -4.365 local terms energy: -510.957618 where: bonds (distance) C4'-P energy: -110.968 bonds (distance) P-C4' energy: -124.949 flat angles C4'-P-C4' energy: -112.079 flat angles P-C4'-P energy: -62.639 tors. eta vs tors. theta energy: -100.322 Dist. restrs. and SS energy: 45.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1525.045607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.045607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.247066 (E_RNA) where: Base-Base interactions energy: -1084.693 where: short stacking energy: -440.397 Base-Backbone interact. energy: -4.302 local terms energy: -469.252103 where: bonds (distance) C4'-P energy: -89.090 bonds (distance) P-C4' energy: -95.812 flat angles C4'-P-C4' energy: -102.776 flat angles P-C4'-P energy: -77.778 tors. eta vs tors. theta energy: -103.796 Dist. restrs. and SS energy: 33.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2298.615193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.615193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.783815 (E_RNA) where: Base-Base interactions energy: -1563.279 where: short stacking energy: -678.255 Base-Backbone interact. energy: -2.872 local terms energy: -739.632991 where: bonds (distance) C4'-P energy: -147.893 bonds (distance) P-C4' energy: -165.635 flat angles C4'-P-C4' energy: -161.267 flat angles P-C4'-P energy: -85.557 tors. eta vs tors. theta energy: -179.281 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -2233.391601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.391601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.239240 (E_RNA) where: Base-Base interactions energy: -1564.784 where: short stacking energy: -647.763 Base-Backbone interact. energy: -3.459 local terms energy: -687.996683 where: bonds (distance) C4'-P energy: -142.893 bonds (distance) P-C4' energy: -130.392 flat angles C4'-P-C4' energy: -145.708 flat angles P-C4'-P energy: -99.795 tors. eta vs tors. theta energy: -169.209 Dist. restrs. and SS energy: 22.848 (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: 4 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -2046.826893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.826893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.609473 (E_RNA) where: Base-Base interactions energy: -1407.031 where: short stacking energy: -591.525 Base-Backbone interact. energy: -3.166 local terms energy: -659.412094 where: bonds (distance) C4'-P energy: -137.892 bonds (distance) P-C4' energy: -145.651 flat angles C4'-P-C4' energy: -139.335 flat angles P-C4'-P energy: -76.924 tors. eta vs tors. theta energy: -159.611 Dist. restrs. and SS energy: 22.783 (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: 3 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -1908.988549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.988549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.549498 (E_RNA) where: Base-Base interactions energy: -1311.026 where: short stacking energy: -540.129 Base-Backbone interact. energy: 1.808 local terms energy: -625.332085 where: bonds (distance) C4'-P energy: -114.822 bonds (distance) P-C4' energy: -141.811 flat angles C4'-P-C4' energy: -153.445 flat angles P-C4'-P energy: -78.628 tors. eta vs tors. theta energy: -136.625 Dist. restrs. and SS energy: 25.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -1765.471906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.471906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.077751 (E_RNA) where: Base-Base interactions energy: -1191.609 where: short stacking energy: -526.433 Base-Backbone interact. energy: -6.161 local terms energy: -606.307707 where: bonds (distance) C4'-P energy: -106.713 bonds (distance) P-C4' energy: -144.231 flat angles C4'-P-C4' energy: -131.438 flat angles P-C4'-P energy: -90.715 tors. eta vs tors. theta energy: -133.211 Dist. restrs. and SS energy: 38.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -1591.766148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.766148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.970843 (E_RNA) where: Base-Base interactions energy: -1098.345 where: short stacking energy: -446.349 Base-Backbone interact. energy: 0.119 local terms energy: -538.744874 where: bonds (distance) C4'-P energy: -111.893 bonds (distance) P-C4' energy: -143.975 flat angles C4'-P-C4' energy: -124.864 flat angles P-C4'-P energy: -61.874 tors. eta vs tors. theta energy: -96.140 Dist. restrs. and SS energy: 45.205 (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: 70 Temperature: 1.285714 Total energy: -1594.227668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.227668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.467638 (E_RNA) where: Base-Base interactions energy: -1112.158 where: short stacking energy: -447.728 Base-Backbone interact. energy: -3.153 local terms energy: -518.157126 where: bonds (distance) C4'-P energy: -114.727 bonds (distance) P-C4' energy: -128.288 flat angles C4'-P-C4' energy: -93.709 flat angles P-C4'-P energy: -71.778 tors. eta vs tors. theta energy: -109.656 Dist. restrs. and SS energy: 39.240 (S_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: 70 Temperature: 1.350000 Total energy: -1483.080489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.080489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.003012 (E_RNA) where: Base-Base interactions energy: -1038.444 where: short stacking energy: -468.941 Base-Backbone interact. energy: -3.146 local terms energy: -494.413092 where: bonds (distance) C4'-P energy: -109.063 bonds (distance) P-C4' energy: -93.133 flat angles C4'-P-C4' energy: -119.106 flat angles P-C4'-P energy: -71.907 tors. eta vs tors. theta energy: -101.205 Dist. restrs. and SS energy: 52.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2286.041499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.041499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.834269 (E_RNA) where: Base-Base interactions energy: -1586.347 where: short stacking energy: -682.650 Base-Backbone interact. energy: -3.154 local terms energy: -704.333191 where: bonds (distance) C4'-P energy: -151.379 bonds (distance) P-C4' energy: -132.938 flat angles C4'-P-C4' energy: -149.026 flat angles P-C4'-P energy: -92.040 tors. eta vs tors. theta energy: -178.951 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: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -2205.244489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.244489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.334443 (E_RNA) where: Base-Base interactions energy: -1523.912 where: short stacking energy: -638.816 Base-Backbone interact. energy: 0.879 local terms energy: -702.300907 where: bonds (distance) C4'-P energy: -142.447 bonds (distance) P-C4' energy: -150.676 flat angles C4'-P-C4' energy: -143.642 flat angles P-C4'-P energy: -106.228 tors. eta vs tors. theta energy: -159.308 Dist. restrs. and SS energy: 20.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -2112.380831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.380831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.923790 (E_RNA) where: Base-Base interactions energy: -1481.489 where: short stacking energy: -656.704 Base-Backbone interact. energy: -0.412 local terms energy: -650.022534 where: bonds (distance) C4'-P energy: -127.189 bonds (distance) P-C4' energy: -132.248 flat angles C4'-P-C4' energy: -139.926 flat angles P-C4'-P energy: -90.655 tors. eta vs tors. theta energy: -160.005 Dist. restrs. and SS energy: 19.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -1923.947967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.947967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.003020 (E_RNA) where: Base-Base interactions energy: -1315.033 where: short stacking energy: -552.279 Base-Backbone interact. energy: -3.058 local terms energy: -632.911196 where: bonds (distance) C4'-P energy: -139.668 bonds (distance) P-C4' energy: -122.078 flat angles C4'-P-C4' energy: -139.824 flat angles P-C4'-P energy: -80.485 tors. eta vs tors. theta energy: -150.857 Dist. restrs. and SS energy: 27.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -1865.642242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.642242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.168623 (E_RNA) where: Base-Base interactions energy: -1284.438 where: short stacking energy: -566.055 Base-Backbone interact. energy: -3.267 local terms energy: -612.463327 where: bonds (distance) C4'-P energy: -118.390 bonds (distance) P-C4' energy: -103.595 flat angles C4'-P-C4' energy: -130.852 flat angles P-C4'-P energy: -99.758 tors. eta vs tors. theta energy: -159.869 Dist. restrs. and SS energy: 34.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -1623.195932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.195932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.277849 (E_RNA) where: Base-Base interactions energy: -1162.035 where: short stacking energy: -477.207 Base-Backbone interact. energy: 1.991 local terms energy: -501.234564 where: bonds (distance) C4'-P energy: -103.848 bonds (distance) P-C4' energy: -105.348 flat angles C4'-P-C4' energy: -120.385 flat angles P-C4'-P energy: -69.816 tors. eta vs tors. theta energy: -101.837 Dist. restrs. and SS energy: 38.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -1590.394034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.394034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.284489 (E_RNA) where: Base-Base interactions energy: -1111.494 where: short stacking energy: -473.249 Base-Backbone interact. energy: -5.714 local terms energy: -526.076865 where: bonds (distance) C4'-P energy: -95.207 bonds (distance) P-C4' energy: -125.711 flat angles C4'-P-C4' energy: -134.223 flat angles P-C4'-P energy: -69.070 tors. eta vs tors. theta energy: -101.866 Dist. restrs. and SS energy: 52.890 (S_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: 71 Temperature: 1.350000 Total energy: -1310.594317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.594317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.102428 (E_RNA) where: Base-Base interactions energy: -910.265 where: short stacking energy: -369.616 Base-Backbone interact. energy: 1.812 local terms energy: -458.649089 where: bonds (distance) C4'-P energy: -114.718 bonds (distance) P-C4' energy: -114.189 flat angles C4'-P-C4' energy: -96.323 flat angles P-C4'-P energy: -72.031 tors. eta vs tors. theta energy: -61.388 Dist. restrs. and SS energy: 56.508 (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: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2282.967719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.967719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.791834 (E_RNA) where: Base-Base interactions energy: -1559.358 where: short stacking energy: -687.024 Base-Backbone interact. energy: -1.786 local terms energy: -731.647254 where: bonds (distance) C4'-P energy: -145.498 bonds (distance) P-C4' energy: -149.247 flat angles C4'-P-C4' energy: -155.665 flat angles P-C4'-P energy: -93.626 tors. eta vs tors. theta energy: -187.611 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -2227.164755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.164755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.355881 (E_RNA) where: Base-Base interactions energy: -1544.649 where: short stacking energy: -664.624 Base-Backbone interact. energy: -1.315 local terms energy: -702.392749 where: bonds (distance) C4'-P energy: -135.584 bonds (distance) P-C4' energy: -127.432 flat angles C4'-P-C4' energy: -161.200 flat angles P-C4'-P energy: -113.191 tors. eta vs tors. theta energy: -164.986 Dist. restrs. and SS energy: 21.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -2110.186698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.186698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.553803 (E_RNA) where: Base-Base interactions energy: -1443.615 where: short stacking energy: -633.532 Base-Backbone interact. energy: -2.482 local terms energy: -684.456406 where: bonds (distance) C4'-P energy: -134.118 bonds (distance) P-C4' energy: -145.929 flat angles C4'-P-C4' energy: -155.788 flat angles P-C4'-P energy: -84.520 tors. eta vs tors. theta energy: -164.102 Dist. restrs. and SS energy: 20.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -1903.226218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.226218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.926994 (E_RNA) where: Base-Base interactions energy: -1352.812 where: short stacking energy: -557.940 Base-Backbone interact. energy: -0.531 local terms energy: -583.583617 where: bonds (distance) C4'-P energy: -127.429 bonds (distance) P-C4' energy: -97.975 flat angles C4'-P-C4' energy: -138.977 flat angles P-C4'-P energy: -79.311 tors. eta vs tors. theta energy: -139.892 Dist. restrs. and SS energy: 33.701 (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: 8 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -1802.159298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.159298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.324637 (E_RNA) where: Base-Base interactions energy: -1244.521 where: short stacking energy: -525.939 Base-Backbone interact. energy: 1.005 local terms energy: -592.807874 where: bonds (distance) C4'-P energy: -122.514 bonds (distance) P-C4' energy: -127.213 flat angles C4'-P-C4' energy: -119.458 flat angles P-C4'-P energy: -89.313 tors. eta vs tors. theta energy: -134.309 Dist. restrs. and SS energy: 34.165 (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: 72 Temperature: 1.221429 Total energy: -1661.505061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.505061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.860633 (E_RNA) where: Base-Base interactions energy: -1163.276 where: short stacking energy: -474.693 Base-Backbone interact. energy: -2.147 local terms energy: -529.437551 where: bonds (distance) C4'-P energy: -117.731 bonds (distance) P-C4' energy: -122.606 flat angles C4'-P-C4' energy: -126.654 flat angles P-C4'-P energy: -63.767 tors. eta vs tors. theta energy: -98.680 Dist. restrs. and SS energy: 33.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -1539.810454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.810454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.752631 (E_RNA) where: Base-Base interactions energy: -1068.552 where: short stacking energy: -431.270 Base-Backbone interact. energy: -2.355 local terms energy: -530.846082 where: bonds (distance) C4'-P energy: -117.874 bonds (distance) P-C4' energy: -116.534 flat angles C4'-P-C4' energy: -117.599 flat angles P-C4'-P energy: -67.400 tors. eta vs tors. theta energy: -111.439 Dist. restrs. and SS energy: 61.942 (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: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1337.693041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.693041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.370433 (E_RNA) where: Base-Base interactions energy: -954.730 where: short stacking energy: -427.768 Base-Backbone interact. energy: 0.053 local terms energy: -445.693159 where: bonds (distance) C4'-P energy: -100.036 bonds (distance) P-C4' energy: -92.833 flat angles C4'-P-C4' energy: -98.846 flat angles P-C4'-P energy: -66.448 tors. eta vs tors. theta energy: -87.530 Dist. restrs. and SS energy: 62.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2272.279531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.279531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.383298 (E_RNA) where: Base-Base interactions energy: -1576.335 where: short stacking energy: -666.643 Base-Backbone interact. energy: -2.879 local terms energy: -702.168616 where: bonds (distance) C4'-P energy: -151.793 bonds (distance) P-C4' energy: -140.739 flat angles C4'-P-C4' energy: -155.434 flat angles P-C4'-P energy: -89.432 tors. eta vs tors. theta energy: -164.770 Dist. restrs. and SS energy: 9.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -2165.193359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.193359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.630213 (E_RNA) where: Base-Base interactions energy: -1512.817 where: short stacking energy: -627.909 Base-Backbone interact. energy: -1.242 local terms energy: -671.571629 where: bonds (distance) C4'-P energy: -136.024 bonds (distance) P-C4' energy: -140.775 flat angles C4'-P-C4' energy: -149.097 flat angles P-C4'-P energy: -85.056 tors. eta vs tors. theta energy: -160.619 Dist. restrs. and SS energy: 20.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -2090.471983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.471983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.970355 (E_RNA) where: Base-Base interactions energy: -1438.156 where: short stacking energy: -621.913 Base-Backbone interact. energy: -1.761 local terms energy: -678.052856 where: bonds (distance) C4'-P energy: -138.698 bonds (distance) P-C4' energy: -145.489 flat angles C4'-P-C4' energy: -157.145 flat angles P-C4'-P energy: -82.104 tors. eta vs tors. theta energy: -154.616 Dist. restrs. and SS energy: 27.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -1897.965887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.965887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.202006 (E_RNA) where: Base-Base interactions energy: -1306.813 where: short stacking energy: -552.346 Base-Backbone interact. energy: -2.664 local terms energy: -625.724816 where: bonds (distance) C4'-P energy: -134.572 bonds (distance) P-C4' energy: -121.501 flat angles C4'-P-C4' energy: -146.345 flat angles P-C4'-P energy: -89.875 tors. eta vs tors. theta energy: -133.432 Dist. restrs. and SS energy: 37.236 (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: 8 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -1831.264774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.264774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.185348 (E_RNA) where: Base-Base interactions energy: -1272.199 where: short stacking energy: -546.368 Base-Backbone interact. energy: -1.810 local terms energy: -590.175908 where: bonds (distance) C4'-P energy: -119.524 bonds (distance) P-C4' energy: -118.899 flat angles C4'-P-C4' energy: -127.643 flat angles P-C4'-P energy: -85.037 tors. eta vs tors. theta energy: -139.074 Dist. restrs. and SS energy: 32.921 (S_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: 73 Temperature: 1.221429 Total energy: -1660.006793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.006793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.105333 (E_RNA) where: Base-Base interactions energy: -1146.615 where: short stacking energy: -470.837 Base-Backbone interact. energy: 2.014 local terms energy: -549.503989 where: bonds (distance) C4'-P energy: -111.041 bonds (distance) P-C4' energy: -116.956 flat angles C4'-P-C4' energy: -130.288 flat angles P-C4'-P energy: -76.511 tors. eta vs tors. theta energy: -114.708 Dist. restrs. and SS energy: 34.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -1564.877897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.877897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.378500 (E_RNA) where: Base-Base interactions energy: -1097.564 where: short stacking energy: -460.865 Base-Backbone interact. energy: 1.318 local terms energy: -515.132745 where: bonds (distance) C4'-P energy: -97.729 bonds (distance) P-C4' energy: -122.753 flat angles C4'-P-C4' energy: -120.361 flat angles P-C4'-P energy: -71.819 tors. eta vs tors. theta energy: -102.471 Dist. restrs. and SS energy: 46.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1374.908292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.908292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.897703 (E_RNA) where: Base-Base interactions energy: -965.466 where: short stacking energy: -409.577 Base-Backbone interact. energy: -2.786 local terms energy: -465.646266 where: bonds (distance) C4'-P energy: -106.038 bonds (distance) P-C4' energy: -98.414 flat angles C4'-P-C4' energy: -107.191 flat angles P-C4'-P energy: -59.328 tors. eta vs tors. theta energy: -94.675 Dist. restrs. and SS energy: 58.989 (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: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2297.139322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.139322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.627452 (E_RNA) where: Base-Base interactions energy: -1609.307 where: short stacking energy: -696.497 Base-Backbone interact. energy: -2.342 local terms energy: -696.978431 where: bonds (distance) C4'-P energy: -132.462 bonds (distance) P-C4' energy: -140.773 flat angles C4'-P-C4' energy: -158.748 flat angles P-C4'-P energy: -84.937 tors. eta vs tors. theta energy: -180.058 Dist. restrs. and SS energy: 11.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -2188.309464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.309464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.927934 (E_RNA) where: Base-Base interactions energy: -1543.850 where: short stacking energy: -654.622 Base-Backbone interact. energy: -1.566 local terms energy: -662.512089 where: bonds (distance) C4'-P energy: -130.103 bonds (distance) P-C4' energy: -133.501 flat angles C4'-P-C4' energy: -142.618 flat angles P-C4'-P energy: -90.269 tors. eta vs tors. theta energy: -166.021 Dist. restrs. and SS energy: 19.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -2058.170006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.170006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.228205 (E_RNA) where: Base-Base interactions energy: -1450.210 where: short stacking energy: -621.244 Base-Backbone interact. energy: -1.432 local terms energy: -630.586200 where: bonds (distance) C4'-P energy: -119.824 bonds (distance) P-C4' energy: -138.490 flat angles C4'-P-C4' energy: -135.478 flat angles P-C4'-P energy: -82.657 tors. eta vs tors. theta energy: -154.136 Dist. restrs. and SS energy: 24.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -1965.317956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.317956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.505540 (E_RNA) where: Base-Base interactions energy: -1338.919 where: short stacking energy: -574.804 Base-Backbone interact. energy: -3.209 local terms energy: -663.377645 where: bonds (distance) C4'-P energy: -145.292 bonds (distance) P-C4' energy: -122.506 flat angles C4'-P-C4' energy: -148.192 flat angles P-C4'-P energy: -99.450 tors. eta vs tors. theta energy: -147.938 Dist. restrs. and SS energy: 40.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -1867.868331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.868331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.590559 (E_RNA) where: Base-Base interactions energy: -1271.203 where: short stacking energy: -544.230 Base-Backbone interact. energy: -1.321 local terms energy: -624.066702 where: bonds (distance) C4'-P energy: -124.098 bonds (distance) P-C4' energy: -129.432 flat angles C4'-P-C4' energy: -139.834 flat angles P-C4'-P energy: -81.983 tors. eta vs tors. theta energy: -148.721 Dist. restrs. and SS energy: 28.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -1747.232656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.232656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.719330 (E_RNA) where: Base-Base interactions energy: -1204.461 where: short stacking energy: -507.403 Base-Backbone interact. energy: -3.065 local terms energy: -565.193091 where: bonds (distance) C4'-P energy: -103.136 bonds (distance) P-C4' energy: -124.484 flat angles C4'-P-C4' energy: -143.044 flat angles P-C4'-P energy: -67.433 tors. eta vs tors. theta energy: -127.096 Dist. restrs. and SS energy: 25.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -1539.551534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.551534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.894074 (E_RNA) where: Base-Base interactions energy: -1044.461 where: short stacking energy: -404.383 Base-Backbone interact. energy: -4.464 local terms energy: -541.968765 where: bonds (distance) C4'-P energy: -127.805 bonds (distance) P-C4' energy: -130.593 flat angles C4'-P-C4' energy: -116.284 flat angles P-C4'-P energy: -76.122 tors. eta vs tors. theta energy: -91.164 Dist. restrs. and SS energy: 51.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1423.690020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.690020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.344755 (E_RNA) where: Base-Base interactions energy: -975.973 where: short stacking energy: -387.379 Base-Backbone interact. energy: -1.165 local terms energy: -481.206942 where: bonds (distance) C4'-P energy: -108.078 bonds (distance) P-C4' energy: -122.100 flat angles C4'-P-C4' energy: -114.526 flat angles P-C4'-P energy: -54.627 tors. eta vs tors. theta energy: -81.875 Dist. restrs. and SS energy: 34.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2301.386797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.386797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.461338 (E_RNA) where: Base-Base interactions energy: -1581.212 where: short stacking energy: -686.524 Base-Backbone interact. energy: 0.083 local terms energy: -734.332356 where: bonds (distance) C4'-P energy: -152.365 bonds (distance) P-C4' energy: -154.306 flat angles C4'-P-C4' energy: -145.763 flat angles P-C4'-P energy: -99.976 tors. eta vs tors. theta energy: -181.923 Dist. restrs. and SS energy: 14.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -2187.108105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.108105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.517113 (E_RNA) where: Base-Base interactions energy: -1514.211 where: short stacking energy: -622.056 Base-Backbone interact. energy: -4.080 local terms energy: -685.226035 where: bonds (distance) C4'-P energy: -128.829 bonds (distance) P-C4' energy: -144.166 flat angles C4'-P-C4' energy: -145.902 flat angles P-C4'-P energy: -108.673 tors. eta vs tors. theta energy: -157.657 Dist. restrs. and SS energy: 16.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -2134.728417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.728417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.891215 (E_RNA) where: Base-Base interactions energy: -1480.817 where: short stacking energy: -646.439 Base-Backbone interact. energy: -3.105 local terms energy: -669.969891 where: bonds (distance) C4'-P energy: -139.002 bonds (distance) P-C4' energy: -125.882 flat angles C4'-P-C4' energy: -155.172 flat angles P-C4'-P energy: -87.236 tors. eta vs tors. theta energy: -162.678 Dist. restrs. and SS energy: 19.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -1987.846681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.846681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.062252 (E_RNA) where: Base-Base interactions energy: -1385.081 where: short stacking energy: -570.785 Base-Backbone interact. energy: -2.099 local terms energy: -637.881866 where: bonds (distance) C4'-P energy: -133.069 bonds (distance) P-C4' energy: -133.200 flat angles C4'-P-C4' energy: -141.661 flat angles P-C4'-P energy: -84.270 tors. eta vs tors. theta energy: -145.682 Dist. restrs. and SS energy: 37.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -1867.298306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.298306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.608717 (E_RNA) where: Base-Base interactions energy: -1293.570 where: short stacking energy: -558.306 Base-Backbone interact. energy: -2.848 local terms energy: -598.191172 where: bonds (distance) C4'-P energy: -108.376 bonds (distance) P-C4' energy: -121.837 flat angles C4'-P-C4' energy: -138.968 flat angles P-C4'-P energy: -80.323 tors. eta vs tors. theta energy: -148.686 Dist. restrs. and SS energy: 27.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -1713.298594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.298594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.575394 (E_RNA) where: Base-Base interactions energy: -1167.312 where: short stacking energy: -486.264 Base-Backbone interact. energy: -2.250 local terms energy: -571.013313 where: bonds (distance) C4'-P energy: -112.272 bonds (distance) P-C4' energy: -124.932 flat angles C4'-P-C4' energy: -133.963 flat angles P-C4'-P energy: -83.654 tors. eta vs tors. theta energy: -116.193 Dist. restrs. and SS energy: 27.277 (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: 5 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -1511.928335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.928335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.726862 (E_RNA) where: Base-Base interactions energy: -1072.799 where: short stacking energy: -456.756 Base-Backbone interact. energy: -0.812 local terms energy: -495.115107 where: bonds (distance) C4'-P energy: -110.949 bonds (distance) P-C4' energy: -114.704 flat angles C4'-P-C4' energy: -98.481 flat angles P-C4'-P energy: -67.004 tors. eta vs tors. theta energy: -103.977 Dist. restrs. and SS energy: 56.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1452.642348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.642348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.827308 (E_RNA) where: Base-Base interactions energy: -994.856 where: short stacking energy: -441.509 Base-Backbone interact. energy: 3.676 local terms energy: -510.647292 where: bonds (distance) C4'-P energy: -112.604 bonds (distance) P-C4' energy: -127.713 flat angles C4'-P-C4' energy: -116.029 flat angles P-C4'-P energy: -58.580 tors. eta vs tors. theta energy: -95.723 Dist. restrs. and SS energy: 49.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2301.492923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.492923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.322663 (E_RNA) where: Base-Base interactions energy: -1582.836 where: short stacking energy: -679.986 Base-Backbone interact. energy: -1.961 local terms energy: -726.525885 where: bonds (distance) C4'-P energy: -137.646 bonds (distance) P-C4' energy: -145.778 flat angles C4'-P-C4' energy: -163.597 flat angles P-C4'-P energy: -96.876 tors. eta vs tors. theta energy: -182.629 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -2181.150126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.150126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.962276 (E_RNA) where: Base-Base interactions energy: -1516.885 where: short stacking energy: -619.987 Base-Backbone interact. energy: -0.337 local terms energy: -681.740492 where: bonds (distance) C4'-P energy: -127.362 bonds (distance) P-C4' energy: -147.759 flat angles C4'-P-C4' energy: -143.694 flat angles P-C4'-P energy: -101.174 tors. eta vs tors. theta energy: -161.751 Dist. restrs. and SS energy: 17.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -2100.611500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.611500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.252462 (E_RNA) where: Base-Base interactions energy: -1444.560 where: short stacking energy: -636.549 Base-Backbone interact. energy: -2.242 local terms energy: -673.450518 where: bonds (distance) C4'-P energy: -128.498 bonds (distance) P-C4' energy: -145.735 flat angles C4'-P-C4' energy: -153.142 flat angles P-C4'-P energy: -91.963 tors. eta vs tors. theta energy: -154.113 Dist. restrs. and SS energy: 19.641 (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: 3 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -1938.091839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.091839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.501164 (E_RNA) where: Base-Base interactions energy: -1350.568 where: short stacking energy: -540.119 Base-Backbone interact. energy: 1.186 local terms energy: -612.119601 where: bonds (distance) C4'-P energy: -139.925 bonds (distance) P-C4' energy: -140.410 flat angles C4'-P-C4' energy: -116.047 flat angles P-C4'-P energy: -72.475 tors. eta vs tors. theta energy: -143.263 Dist. restrs. and SS energy: 23.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -1800.441679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.441679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.982222 (E_RNA) where: Base-Base interactions energy: -1256.957 where: short stacking energy: -555.792 Base-Backbone interact. energy: -3.528 local terms energy: -572.496620 where: bonds (distance) C4'-P energy: -108.557 bonds (distance) P-C4' energy: -105.918 flat angles C4'-P-C4' energy: -138.472 flat angles P-C4'-P energy: -73.713 tors. eta vs tors. theta energy: -145.837 Dist. restrs. and SS energy: 32.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -1717.914003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.914003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.684523 (E_RNA) where: Base-Base interactions energy: -1206.824 where: short stacking energy: -510.398 Base-Backbone interact. energy: -2.286 local terms energy: -536.574607 where: bonds (distance) C4'-P energy: -93.790 bonds (distance) P-C4' energy: -133.152 flat angles C4'-P-C4' energy: -123.753 flat angles P-C4'-P energy: -79.726 tors. eta vs tors. theta energy: -106.154 Dist. restrs. and SS energy: 27.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -1543.525657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.525657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.237896 (E_RNA) where: Base-Base interactions energy: -1076.798 where: short stacking energy: -463.383 Base-Backbone interact. energy: 1.604 local terms energy: -517.044126 where: bonds (distance) C4'-P energy: -100.953 bonds (distance) P-C4' energy: -118.563 flat angles C4'-P-C4' energy: -118.624 flat angles P-C4'-P energy: -57.156 tors. eta vs tors. theta energy: -121.748 Dist. restrs. and SS energy: 48.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1425.989248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.989248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.606662 (E_RNA) where: Base-Base interactions energy: -1033.963 where: short stacking energy: -409.733 Base-Backbone interact. energy: -1.421 local terms energy: -426.222806 where: bonds (distance) C4'-P energy: -93.039 bonds (distance) P-C4' energy: -90.661 flat angles C4'-P-C4' energy: -105.209 flat angles P-C4'-P energy: -53.631 tors. eta vs tors. theta energy: -83.682 Dist. restrs. and SS energy: 35.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2322.501827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.501827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.420476 (E_RNA) where: Base-Base interactions energy: -1597.704 where: short stacking energy: -713.127 Base-Backbone interact. energy: -2.887 local terms energy: -730.829061 where: bonds (distance) C4'-P energy: -132.184 bonds (distance) P-C4' energy: -150.656 flat angles C4'-P-C4' energy: -163.507 flat angles P-C4'-P energy: -92.124 tors. eta vs tors. theta energy: -192.359 Dist. restrs. and SS energy: 8.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -2221.112281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.112281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.089902 (E_RNA) where: Base-Base interactions energy: -1515.143 where: short stacking energy: -646.934 Base-Backbone interact. energy: -1.633 local terms energy: -721.314268 where: bonds (distance) C4'-P energy: -138.082 bonds (distance) P-C4' energy: -150.595 flat angles C4'-P-C4' energy: -158.611 flat angles P-C4'-P energy: -108.021 tors. eta vs tors. theta energy: -166.005 Dist. restrs. and SS energy: 16.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -2111.039701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.039701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.347925 (E_RNA) where: Base-Base interactions energy: -1474.216 where: short stacking energy: -635.274 Base-Backbone interact. energy: -3.774 local terms energy: -651.357816 where: bonds (distance) C4'-P energy: -137.662 bonds (distance) P-C4' energy: -133.353 flat angles C4'-P-C4' energy: -152.915 flat angles P-C4'-P energy: -72.761 tors. eta vs tors. theta energy: -154.667 Dist. restrs. and SS energy: 18.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -1963.483460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.483460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.900717 (E_RNA) where: Base-Base interactions energy: -1364.092 where: short stacking energy: -570.578 Base-Backbone interact. energy: -1.541 local terms energy: -625.268160 where: bonds (distance) C4'-P energy: -137.374 bonds (distance) P-C4' energy: -124.411 flat angles C4'-P-C4' energy: -140.729 flat angles P-C4'-P energy: -80.755 tors. eta vs tors. theta energy: -141.999 Dist. restrs. and SS energy: 27.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -1881.037483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.037483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.354565 (E_RNA) where: Base-Base interactions energy: -1268.992 where: short stacking energy: -556.657 Base-Backbone interact. energy: -3.620 local terms energy: -636.742207 where: bonds (distance) C4'-P energy: -124.684 bonds (distance) P-C4' energy: -141.851 flat angles C4'-P-C4' energy: -126.010 flat angles P-C4'-P energy: -82.936 tors. eta vs tors. theta energy: -161.262 Dist. restrs. and SS energy: 28.317 (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: 77 Temperature: 1.221429 Total energy: -1722.112430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.112430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.904163 (E_RNA) where: Base-Base interactions energy: -1209.899 where: short stacking energy: -535.874 Base-Backbone interact. energy: -1.861 local terms energy: -541.144314 where: bonds (distance) C4'-P energy: -104.912 bonds (distance) P-C4' energy: -109.499 flat angles C4'-P-C4' energy: -130.095 flat angles P-C4'-P energy: -66.294 tors. eta vs tors. theta energy: -130.345 Dist. restrs. and SS energy: 30.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -1505.209584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.209584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.183955 (E_RNA) where: Base-Base interactions energy: -1057.155 where: short stacking energy: -423.867 Base-Backbone interact. energy: 3.994 local terms energy: -501.022969 where: bonds (distance) C4'-P energy: -102.180 bonds (distance) P-C4' energy: -104.142 flat angles C4'-P-C4' energy: -123.008 flat angles P-C4'-P energy: -69.004 tors. eta vs tors. theta energy: -102.689 Dist. restrs. and SS energy: 48.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1445.513983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.513983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.392451 (E_RNA) where: Base-Base interactions energy: -1010.660 where: short stacking energy: -435.390 Base-Backbone interact. energy: -3.737 local terms energy: -483.994755 where: bonds (distance) C4'-P energy: -116.820 bonds (distance) P-C4' energy: -107.577 flat angles C4'-P-C4' energy: -106.124 flat angles P-C4'-P energy: -62.914 tors. eta vs tors. theta energy: -90.559 Dist. restrs. and SS energy: 52.878 (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: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2296.162053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.162053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.495436 (E_RNA) where: Base-Base interactions energy: -1571.097 where: short stacking energy: -668.324 Base-Backbone interact. energy: -1.770 local terms energy: -733.628224 where: bonds (distance) C4'-P energy: -150.543 bonds (distance) P-C4' energy: -157.598 flat angles C4'-P-C4' energy: -165.512 flat angles P-C4'-P energy: -85.970 tors. eta vs tors. theta energy: -174.005 Dist. restrs. and SS energy: 10.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -2226.440603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.440603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.171841 (E_RNA) where: Base-Base interactions energy: -1565.478 where: short stacking energy: -628.224 Base-Backbone interact. energy: -1.453 local terms energy: -668.240913 where: bonds (distance) C4'-P energy: -138.109 bonds (distance) P-C4' energy: -130.051 flat angles C4'-P-C4' energy: -144.971 flat angles P-C4'-P energy: -88.079 tors. eta vs tors. theta energy: -167.030 Dist. restrs. and SS energy: 8.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -2068.185604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.185604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.771961 (E_RNA) where: Base-Base interactions energy: -1443.776 where: short stacking energy: -618.758 Base-Backbone interact. energy: 1.242 local terms energy: -662.237259 where: bonds (distance) C4'-P energy: -129.603 bonds (distance) P-C4' energy: -135.536 flat angles C4'-P-C4' energy: -143.615 flat angles P-C4'-P energy: -85.893 tors. eta vs tors. theta energy: -167.589 Dist. restrs. and SS energy: 36.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -2029.156335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.156335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.456832 (E_RNA) where: Base-Base interactions energy: -1422.173 where: short stacking energy: -611.064 Base-Backbone interact. energy: -3.618 local terms energy: -623.665659 where: bonds (distance) C4'-P energy: -109.559 bonds (distance) P-C4' energy: -123.763 flat angles C4'-P-C4' energy: -154.279 flat angles P-C4'-P energy: -78.374 tors. eta vs tors. theta energy: -157.691 Dist. restrs. and SS energy: 20.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -1844.510744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.510744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.071900 (E_RNA) where: Base-Base interactions energy: -1247.821 where: short stacking energy: -517.760 Base-Backbone interact. energy: -3.805 local terms energy: -619.446195 where: bonds (distance) C4'-P energy: -116.233 bonds (distance) P-C4' energy: -140.888 flat angles C4'-P-C4' energy: -144.188 flat angles P-C4'-P energy: -81.018 tors. eta vs tors. theta energy: -137.120 Dist. restrs. and SS energy: 26.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -1731.382832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.382832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.196388 (E_RNA) where: Base-Base interactions energy: -1213.584 where: short stacking energy: -500.550 Base-Backbone interact. energy: -1.871 local terms energy: -549.740795 where: bonds (distance) C4'-P energy: -114.121 bonds (distance) P-C4' energy: -131.353 flat angles C4'-P-C4' energy: -122.345 flat angles P-C4'-P energy: -61.076 tors. eta vs tors. theta energy: -120.845 Dist. restrs. and SS energy: 33.814 (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: 7 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -1526.450816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.450816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.744840 (E_RNA) where: Base-Base interactions energy: -1033.258 where: short stacking energy: -458.223 Base-Backbone interact. energy: -2.105 local terms energy: -530.382202 where: bonds (distance) C4'-P energy: -120.236 bonds (distance) P-C4' energy: -120.033 flat angles C4'-P-C4' energy: -111.808 flat angles P-C4'-P energy: -66.455 tors. eta vs tors. theta energy: -111.850 Dist. restrs. and SS energy: 39.294 (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: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1401.110051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.110051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.415263 (E_RNA) where: Base-Base interactions energy: -998.055 where: short stacking energy: -394.692 Base-Backbone interact. energy: 1.953 local terms energy: -468.314116 where: bonds (distance) C4'-P energy: -109.503 bonds (distance) P-C4' energy: -112.811 flat angles C4'-P-C4' energy: -83.334 flat angles P-C4'-P energy: -69.333 tors. eta vs tors. theta energy: -93.333 Dist. restrs. and SS energy: 63.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2289.738815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.738815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.132162 (E_RNA) where: Base-Base interactions energy: -1614.587 where: short stacking energy: -703.672 Base-Backbone interact. energy: -0.737 local terms energy: -681.807646 where: bonds (distance) C4'-P energy: -134.011 bonds (distance) P-C4' energy: -137.723 flat angles C4'-P-C4' energy: -151.045 flat angles P-C4'-P energy: -84.605 tors. eta vs tors. theta energy: -174.425 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -2219.691690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.691690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.784293 (E_RNA) where: Base-Base interactions energy: -1530.169 where: short stacking energy: -612.946 Base-Backbone interact. energy: -1.942 local terms energy: -696.672965 where: bonds (distance) C4'-P energy: -136.510 bonds (distance) P-C4' energy: -145.647 flat angles C4'-P-C4' energy: -141.452 flat angles P-C4'-P energy: -100.172 tors. eta vs tors. theta energy: -172.892 Dist. restrs. and SS energy: 9.093 (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: 79 Temperature: 1.028571 Total energy: -2059.722987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.722987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.345744 (E_RNA) where: Base-Base interactions energy: -1447.375 where: short stacking energy: -582.668 Base-Backbone interact. energy: -0.235 local terms energy: -637.735454 where: bonds (distance) C4'-P energy: -126.297 bonds (distance) P-C4' energy: -141.845 flat angles C4'-P-C4' energy: -141.432 flat angles P-C4'-P energy: -79.772 tors. eta vs tors. theta energy: -148.389 Dist. restrs. and SS energy: 25.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -1952.821806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.821806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.066192 (E_RNA) where: Base-Base interactions energy: -1325.033 where: short stacking energy: -563.523 Base-Backbone interact. energy: -0.837 local terms energy: -650.196253 where: bonds (distance) C4'-P energy: -142.411 bonds (distance) P-C4' energy: -136.456 flat angles C4'-P-C4' energy: -133.768 flat angles P-C4'-P energy: -91.244 tors. eta vs tors. theta energy: -146.318 Dist. restrs. and SS energy: 23.244 (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: 8 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -1911.396704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.396704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.809115 (E_RNA) where: Base-Base interactions energy: -1320.981 where: short stacking energy: -577.584 Base-Backbone interact. energy: -3.710 local terms energy: -617.118337 where: bonds (distance) C4'-P energy: -123.608 bonds (distance) P-C4' energy: -119.222 flat angles C4'-P-C4' energy: -145.593 flat angles P-C4'-P energy: -80.896 tors. eta vs tors. theta energy: -147.799 Dist. restrs. and SS energy: 30.412 (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: 6 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -1704.855793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.855793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.586871 (E_RNA) where: Base-Base interactions energy: -1218.045 where: short stacking energy: -522.746 Base-Backbone interact. energy: 3.876 local terms energy: -525.418168 where: bonds (distance) C4'-P energy: -118.201 bonds (distance) P-C4' energy: -93.808 flat angles C4'-P-C4' energy: -110.323 flat angles P-C4'-P energy: -76.406 tors. eta vs tors. theta energy: -126.680 Dist. restrs. and SS energy: 34.731 (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: 79 Temperature: 1.285714 Total energy: -1525.781978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.781978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.835102 (E_RNA) where: Base-Base interactions energy: -1063.618 where: short stacking energy: -451.021 Base-Backbone interact. energy: -4.077 local terms energy: -507.139681 where: bonds (distance) C4'-P energy: -105.858 bonds (distance) P-C4' energy: -126.202 flat angles C4'-P-C4' energy: -110.455 flat angles P-C4'-P energy: -70.096 tors. eta vs tors. theta energy: -94.529 Dist. restrs. and SS energy: 49.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1345.042030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.042030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.083620 (E_RNA) where: Base-Base interactions energy: -969.498 where: short stacking energy: -412.483 Base-Backbone interact. energy: -2.687 local terms energy: -429.898702 where: bonds (distance) C4'-P energy: -89.021 bonds (distance) P-C4' energy: -94.589 flat angles C4'-P-C4' energy: -85.397 flat angles P-C4'-P energy: -63.839 tors. eta vs tors. theta energy: -97.053 Dist. restrs. and SS energy: 57.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2349.602753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.602753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.336676 (E_RNA) where: Base-Base interactions energy: -1622.741 where: short stacking energy: -683.198 Base-Backbone interact. energy: -1.543 local terms energy: -732.052509 where: bonds (distance) C4'-P energy: -140.939 bonds (distance) P-C4' energy: -138.649 flat angles C4'-P-C4' energy: -163.450 flat angles P-C4'-P energy: -112.776 tors. eta vs tors. theta energy: -176.239 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -2225.177218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.177218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.124384 (E_RNA) where: Base-Base interactions energy: -1528.733 where: short stacking energy: -654.160 Base-Backbone interact. energy: -0.480 local terms energy: -713.910962 where: bonds (distance) C4'-P energy: -144.781 bonds (distance) P-C4' energy: -155.612 flat angles C4'-P-C4' energy: -143.575 flat angles P-C4'-P energy: -103.517 tors. eta vs tors. theta energy: -166.426 Dist. restrs. and SS energy: 17.947 (S_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: 80 Temperature: 1.028571 Total energy: -2042.912357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.912357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.522276 (E_RNA) where: Base-Base interactions energy: -1428.552 where: short stacking energy: -572.310 Base-Backbone interact. energy: -2.009 local terms energy: -641.960788 where: bonds (distance) C4'-P energy: -128.138 bonds (distance) P-C4' energy: -134.480 flat angles C4'-P-C4' energy: -129.332 flat angles P-C4'-P energy: -93.770 tors. eta vs tors. theta energy: -156.241 Dist. restrs. and SS energy: 29.610 (S_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: 80 Temperature: 1.092857 Total energy: -1986.210139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.210139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.258867 (E_RNA) where: Base-Base interactions energy: -1361.561 where: short stacking energy: -571.835 Base-Backbone interact. energy: -1.940 local terms energy: -639.758082 where: bonds (distance) C4'-P energy: -148.993 bonds (distance) P-C4' energy: -137.224 flat angles C4'-P-C4' energy: -128.018 flat angles P-C4'-P energy: -84.679 tors. eta vs tors. theta energy: -140.844 Dist. restrs. and SS energy: 17.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -1902.383166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.383166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.551822 (E_RNA) where: Base-Base interactions energy: -1299.423 where: short stacking energy: -563.814 Base-Backbone interact. energy: -2.607 local terms energy: -628.521210 where: bonds (distance) C4'-P energy: -129.494 bonds (distance) P-C4' energy: -144.564 flat angles C4'-P-C4' energy: -141.215 flat angles P-C4'-P energy: -74.396 tors. eta vs tors. theta energy: -138.852 Dist. restrs. and SS energy: 28.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -1741.433075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.433075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.728112 (E_RNA) where: Base-Base interactions energy: -1224.487 where: short stacking energy: -494.467 Base-Backbone interact. energy: 0.344 local terms energy: -544.585700 where: bonds (distance) C4'-P energy: -101.343 bonds (distance) P-C4' energy: -128.613 flat angles C4'-P-C4' energy: -120.925 flat angles P-C4'-P energy: -77.286 tors. eta vs tors. theta energy: -116.418 Dist. restrs. and SS energy: 27.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -1493.255165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.255165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.900509 (E_RNA) where: Base-Base interactions energy: -1023.711 where: short stacking energy: -428.991 Base-Backbone interact. energy: -0.593 local terms energy: -504.596086 where: bonds (distance) C4'-P energy: -89.858 bonds (distance) P-C4' energy: -119.199 flat angles C4'-P-C4' energy: -115.536 flat angles P-C4'-P energy: -82.822 tors. eta vs tors. theta energy: -97.181 Dist. restrs. and SS energy: 35.645 (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: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1344.693380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.693380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.658294 (E_RNA) where: Base-Base interactions energy: -965.002 where: short stacking energy: -421.839 Base-Backbone interact. energy: 6.189 local terms energy: -444.845066 where: bonds (distance) C4'-P energy: -102.422 bonds (distance) P-C4' energy: -98.337 flat angles C4'-P-C4' energy: -110.936 flat angles P-C4'-P energy: -51.714 tors. eta vs tors. theta energy: -81.436 Dist. restrs. and SS energy: 58.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2318.188942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.188942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.765046 (E_RNA) where: Base-Base interactions energy: -1615.386 where: short stacking energy: -676.351 Base-Backbone interact. energy: -2.168 local terms energy: -708.211221 where: bonds (distance) C4'-P energy: -155.446 bonds (distance) P-C4' energy: -143.357 flat angles C4'-P-C4' energy: -151.389 flat angles P-C4'-P energy: -78.712 tors. eta vs tors. theta energy: -179.308 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: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -2198.305031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.305031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.565372 (E_RNA) where: Base-Base interactions energy: -1503.165 where: short stacking energy: -632.656 Base-Backbone interact. energy: -1.802 local terms energy: -701.597787 where: bonds (distance) C4'-P energy: -139.098 bonds (distance) P-C4' energy: -131.199 flat angles C4'-P-C4' energy: -162.733 flat angles P-C4'-P energy: -99.729 tors. eta vs tors. theta energy: -168.839 Dist. restrs. and SS energy: 8.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -2048.965985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.965985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.683083 (E_RNA) where: Base-Base interactions energy: -1436.963 where: short stacking energy: -588.839 Base-Backbone interact. energy: -4.502 local terms energy: -633.217749 where: bonds (distance) C4'-P energy: -128.008 bonds (distance) P-C4' energy: -141.359 flat angles C4'-P-C4' energy: -127.308 flat angles P-C4'-P energy: -94.384 tors. eta vs tors. theta energy: -142.159 Dist. restrs. and SS energy: 25.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -2015.114662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.114662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.879485 (E_RNA) where: Base-Base interactions energy: -1408.563 where: short stacking energy: -619.248 Base-Backbone interact. energy: -2.511 local terms energy: -626.805687 where: bonds (distance) C4'-P energy: -121.978 bonds (distance) P-C4' energy: -149.529 flat angles C4'-P-C4' energy: -135.750 flat angles P-C4'-P energy: -72.502 tors. eta vs tors. theta energy: -147.047 Dist. restrs. and SS energy: 22.765 (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: 8 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -1871.139613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.139613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.653417 (E_RNA) where: Base-Base interactions energy: -1250.010 where: short stacking energy: -541.576 Base-Backbone interact. energy: -5.320 local terms energy: -643.323484 where: bonds (distance) C4'-P energy: -149.470 bonds (distance) P-C4' energy: -121.967 flat angles C4'-P-C4' energy: -142.078 flat angles P-C4'-P energy: -89.488 tors. eta vs tors. theta energy: -140.321 Dist. restrs. and SS energy: 27.514 (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: 81 Temperature: 1.221429 Total energy: -1702.150603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.150603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.703979 (E_RNA) where: Base-Base interactions energy: -1188.174 where: short stacking energy: -487.878 Base-Backbone interact. energy: -1.090 local terms energy: -538.440123 where: bonds (distance) C4'-P energy: -125.550 bonds (distance) P-C4' energy: -114.331 flat angles C4'-P-C4' energy: -112.249 flat angles P-C4'-P energy: -71.865 tors. eta vs tors. theta energy: -114.444 Dist. restrs. and SS energy: 25.553 (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: 81 Temperature: 1.285714 Total energy: -1503.590043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.590043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.304430 (E_RNA) where: Base-Base interactions energy: -1035.830 where: short stacking energy: -436.225 Base-Backbone interact. energy: -2.310 local terms energy: -512.164448 where: bonds (distance) C4'-P energy: -102.990 bonds (distance) P-C4' energy: -113.221 flat angles C4'-P-C4' energy: -127.637 flat angles P-C4'-P energy: -72.184 tors. eta vs tors. theta energy: -96.132 Dist. restrs. and SS energy: 46.714 (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: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1350.359140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.359140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.409384 (E_RNA) where: Base-Base interactions energy: -928.658 where: short stacking energy: -369.142 Base-Backbone interact. energy: -3.001 local terms energy: -482.750177 where: bonds (distance) C4'-P energy: -111.940 bonds (distance) P-C4' energy: -118.932 flat angles C4'-P-C4' energy: -112.954 flat angles P-C4'-P energy: -63.780 tors. eta vs tors. theta energy: -75.145 Dist. restrs. and SS energy: 64.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2314.772187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.772187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.184231 (E_RNA) where: Base-Base interactions energy: -1590.822 where: short stacking energy: -694.143 Base-Backbone interact. energy: -4.831 local terms energy: -727.531615 where: bonds (distance) C4'-P energy: -157.930 bonds (distance) P-C4' energy: -138.058 flat angles C4'-P-C4' energy: -153.675 flat angles P-C4'-P energy: -95.209 tors. eta vs tors. theta energy: -182.660 Dist. restrs. and SS energy: 8.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -2223.525206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.525206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.935890 (E_RNA) where: Base-Base interactions energy: -1543.996 where: short stacking energy: -651.177 Base-Backbone interact. energy: -2.214 local terms energy: -686.725329 where: bonds (distance) C4'-P energy: -135.560 bonds (distance) P-C4' energy: -137.219 flat angles C4'-P-C4' energy: -154.339 flat angles P-C4'-P energy: -92.788 tors. eta vs tors. theta energy: -166.820 Dist. restrs. and SS energy: 9.411 (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: 3 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -2104.081222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.081222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.528151 (E_RNA) where: Base-Base interactions energy: -1435.959 where: short stacking energy: -598.336 Base-Backbone interact. energy: -6.049 local terms energy: -691.519675 where: bonds (distance) C4'-P energy: -141.263 bonds (distance) P-C4' energy: -146.162 flat angles C4'-P-C4' energy: -160.914 flat angles P-C4'-P energy: -88.155 tors. eta vs tors. theta energy: -155.026 Dist. restrs. and SS energy: 29.447 (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: 4 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -1984.857027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.857027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.839354 (E_RNA) where: Base-Base interactions energy: -1368.801 where: short stacking energy: -577.958 Base-Backbone interact. energy: -0.929 local terms energy: -629.108787 where: bonds (distance) C4'-P energy: -121.636 bonds (distance) P-C4' energy: -126.170 flat angles C4'-P-C4' energy: -137.668 flat angles P-C4'-P energy: -92.796 tors. eta vs tors. theta energy: -150.838 Dist. restrs. and SS energy: 13.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -1864.100820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.100820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.271910 (E_RNA) where: Base-Base interactions energy: -1273.397 where: short stacking energy: -558.224 Base-Backbone interact. energy: -3.243 local terms energy: -624.631525 where: bonds (distance) C4'-P energy: -118.321 bonds (distance) P-C4' energy: -138.216 flat angles C4'-P-C4' energy: -148.851 flat angles P-C4'-P energy: -76.375 tors. eta vs tors. theta energy: -142.867 Dist. restrs. and SS energy: 37.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -1795.775339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.775339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.655882 (E_RNA) where: Base-Base interactions energy: -1260.613 where: short stacking energy: -520.061 Base-Backbone interact. energy: -1.357 local terms energy: -557.686213 where: bonds (distance) C4'-P energy: -104.227 bonds (distance) P-C4' energy: -129.464 flat angles C4'-P-C4' energy: -122.758 flat angles P-C4'-P energy: -70.594 tors. eta vs tors. theta energy: -130.643 Dist. restrs. and SS energy: 23.881 (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: 7 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -1560.098813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.098813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.547670 (E_RNA) where: Base-Base interactions energy: -1071.100 where: short stacking energy: -468.973 Base-Backbone interact. energy: -0.602 local terms energy: -529.845613 where: bonds (distance) C4'-P energy: -113.953 bonds (distance) P-C4' energy: -110.587 flat angles C4'-P-C4' energy: -129.069 flat angles P-C4'-P energy: -62.940 tors. eta vs tors. theta energy: -113.297 Dist. restrs. and SS energy: 41.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1482.245167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.245167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.036138 (E_RNA) where: Base-Base interactions energy: -1016.089 where: short stacking energy: -434.577 Base-Backbone interact. energy: 5.052 local terms energy: -531.998937 where: bonds (distance) C4'-P energy: -121.616 bonds (distance) P-C4' energy: -127.524 flat angles C4'-P-C4' energy: -104.841 flat angles P-C4'-P energy: -80.138 tors. eta vs tors. theta energy: -97.880 Dist. restrs. and SS energy: 60.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2373.703012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.703012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.453469 (E_RNA) where: Base-Base interactions energy: -1630.296 where: short stacking energy: -688.989 Base-Backbone interact. energy: -0.250 local terms energy: -751.907759 where: bonds (distance) C4'-P energy: -147.315 bonds (distance) P-C4' energy: -151.731 flat angles C4'-P-C4' energy: -165.085 flat angles P-C4'-P energy: -98.465 tors. eta vs tors. theta energy: -189.312 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -2234.889179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.889179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.012524 (E_RNA) where: Base-Base interactions energy: -1540.057 where: short stacking energy: -656.813 Base-Backbone interact. energy: -1.589 local terms energy: -713.366273 where: bonds (distance) C4'-P energy: -144.632 bonds (distance) P-C4' energy: -144.879 flat angles C4'-P-C4' energy: -157.806 flat angles P-C4'-P energy: -92.701 tors. eta vs tors. theta energy: -173.348 Dist. restrs. and SS energy: 20.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -2062.170544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.170544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.727057 (E_RNA) where: Base-Base interactions energy: -1418.195 where: short stacking energy: -605.180 Base-Backbone interact. energy: 2.103 local terms energy: -672.634554 where: bonds (distance) C4'-P energy: -126.557 bonds (distance) P-C4' energy: -145.497 flat angles C4'-P-C4' energy: -160.248 flat angles P-C4'-P energy: -79.984 tors. eta vs tors. theta energy: -160.348 Dist. restrs. and SS energy: 26.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -2003.874364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.874364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.444151 (E_RNA) where: Base-Base interactions energy: -1389.993 where: short stacking energy: -593.230 Base-Backbone interact. energy: -0.468 local terms energy: -635.982798 where: bonds (distance) C4'-P energy: -129.703 bonds (distance) P-C4' energy: -147.843 flat angles C4'-P-C4' energy: -126.423 flat angles P-C4'-P energy: -83.157 tors. eta vs tors. theta energy: -148.856 Dist. restrs. and SS energy: 22.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -1861.610800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.610800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.215942 (E_RNA) where: Base-Base interactions energy: -1275.160 where: short stacking energy: -564.143 Base-Backbone interact. energy: 0.249 local terms energy: -623.305528 where: bonds (distance) C4'-P energy: -123.121 bonds (distance) P-C4' energy: -144.972 flat angles C4'-P-C4' energy: -147.513 flat angles P-C4'-P energy: -67.777 tors. eta vs tors. theta energy: -139.922 Dist. restrs. and SS energy: 36.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -1856.889131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.889131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.057211 (E_RNA) where: Base-Base interactions energy: -1290.279 where: short stacking energy: -542.747 Base-Backbone interact. energy: -0.661 local terms energy: -596.117277 where: bonds (distance) C4'-P energy: -129.965 bonds (distance) P-C4' energy: -109.234 flat angles C4'-P-C4' energy: -132.211 flat angles P-C4'-P energy: -91.119 tors. eta vs tors. theta energy: -133.588 Dist. restrs. and SS energy: 30.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -1544.885541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.885541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.184844 (E_RNA) where: Base-Base interactions energy: -1051.392 where: short stacking energy: -425.210 Base-Backbone interact. energy: 1.064 local terms energy: -531.857657 where: bonds (distance) C4'-P energy: -120.736 bonds (distance) P-C4' energy: -118.035 flat angles C4'-P-C4' energy: -114.293 flat angles P-C4'-P energy: -74.115 tors. eta vs tors. theta energy: -104.678 Dist. restrs. and SS energy: 37.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1406.790614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.790614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.644713 (E_RNA) where: Base-Base interactions energy: -984.415 where: short stacking energy: -410.027 Base-Backbone interact. energy: 4.637 local terms energy: -494.866952 where: bonds (distance) C4'-P energy: -111.340 bonds (distance) P-C4' energy: -137.668 flat angles C4'-P-C4' energy: -94.125 flat angles P-C4'-P energy: -62.461 tors. eta vs tors. theta energy: -89.273 Dist. restrs. and SS energy: 67.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2339.811977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.811977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.329193 (E_RNA) where: Base-Base interactions energy: -1621.065 where: short stacking energy: -697.396 Base-Backbone interact. energy: -2.544 local terms energy: -723.720539 where: bonds (distance) C4'-P energy: -146.180 bonds (distance) P-C4' energy: -149.453 flat angles C4'-P-C4' energy: -166.273 flat angles P-C4'-P energy: -87.225 tors. eta vs tors. theta energy: -174.590 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -2205.821800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.821800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.676732 (E_RNA) where: Base-Base interactions energy: -1485.074 where: short stacking energy: -628.131 Base-Backbone interact. energy: -3.164 local terms energy: -730.438351 where: bonds (distance) C4'-P energy: -137.881 bonds (distance) P-C4' energy: -143.498 flat angles C4'-P-C4' energy: -158.174 flat angles P-C4'-P energy: -105.812 tors. eta vs tors. theta energy: -185.073 Dist. restrs. and SS energy: 12.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -2054.739177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.739177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.673338 (E_RNA) where: Base-Base interactions energy: -1397.271 where: short stacking energy: -596.962 Base-Backbone interact. energy: 5.290 local terms energy: -695.692014 where: bonds (distance) C4'-P energy: -148.479 bonds (distance) P-C4' energy: -140.988 flat angles C4'-P-C4' energy: -145.732 flat angles P-C4'-P energy: -104.172 tors. eta vs tors. theta energy: -156.322 Dist. restrs. and SS energy: 32.934 (S_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: 84 Temperature: 1.092857 Total energy: -2049.841915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.841915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.611026 (E_RNA) where: Base-Base interactions energy: -1415.011 where: short stacking energy: -602.436 Base-Backbone interact. energy: -4.132 local terms energy: -644.467558 where: bonds (distance) C4'-P energy: -123.248 bonds (distance) P-C4' energy: -138.635 flat angles C4'-P-C4' energy: -134.516 flat angles P-C4'-P energy: -95.850 tors. eta vs tors. theta energy: -152.218 Dist. restrs. and SS energy: 13.769 (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: 84 Temperature: 1.157143 Total energy: -1818.353549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.353549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.924222 (E_RNA) where: Base-Base interactions energy: -1230.956 where: short stacking energy: -532.134 Base-Backbone interact. energy: -0.451 local terms energy: -626.517129 where: bonds (distance) C4'-P energy: -130.923 bonds (distance) P-C4' energy: -141.919 flat angles C4'-P-C4' energy: -132.433 flat angles P-C4'-P energy: -96.650 tors. eta vs tors. theta energy: -124.593 Dist. restrs. and SS energy: 39.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -1810.762038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.762038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.273657 (E_RNA) where: Base-Base interactions energy: -1239.752 where: short stacking energy: -522.272 Base-Backbone interact. energy: -3.466 local terms energy: -598.055785 where: bonds (distance) C4'-P energy: -140.930 bonds (distance) P-C4' energy: -122.989 flat angles C4'-P-C4' energy: -120.852 flat angles P-C4'-P energy: -80.841 tors. eta vs tors. theta energy: -132.444 Dist. restrs. and SS energy: 30.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -1492.333988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.333988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.895046 (E_RNA) where: Base-Base interactions energy: -1020.386 where: short stacking energy: -433.583 Base-Backbone interact. energy: 1.462 local terms energy: -517.971597 where: bonds (distance) C4'-P energy: -105.498 bonds (distance) P-C4' energy: -131.699 flat angles C4'-P-C4' energy: -114.004 flat angles P-C4'-P energy: -61.980 tors. eta vs tors. theta energy: -104.790 Dist. restrs. and SS energy: 44.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1398.882874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.882874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.165806 (E_RNA) where: Base-Base interactions energy: -950.066 where: short stacking energy: -387.171 Base-Backbone interact. energy: -3.276 local terms energy: -506.824573 where: bonds (distance) C4'-P energy: -109.065 bonds (distance) P-C4' energy: -128.391 flat angles C4'-P-C4' energy: -122.974 flat angles P-C4'-P energy: -58.900 tors. eta vs tors. theta energy: -87.494 Dist. restrs. and SS energy: 61.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2349.758925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.758925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.161822 (E_RNA) where: Base-Base interactions energy: -1639.057 where: short stacking energy: -693.481 Base-Backbone interact. energy: -3.653 local terms energy: -714.452376 where: bonds (distance) C4'-P energy: -139.445 bonds (distance) P-C4' energy: -144.640 flat angles C4'-P-C4' energy: -153.899 flat angles P-C4'-P energy: -91.755 tors. eta vs tors. theta energy: -184.713 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -2246.941098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.941098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.948640 (E_RNA) where: Base-Base interactions energy: -1546.510 where: short stacking energy: -651.201 Base-Backbone interact. energy: -3.478 local terms energy: -715.960219 where: bonds (distance) C4'-P energy: -140.115 bonds (distance) P-C4' energy: -142.683 flat angles C4'-P-C4' energy: -166.933 flat angles P-C4'-P energy: -91.936 tors. eta vs tors. theta energy: -174.293 Dist. restrs. and SS energy: 19.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -2057.797093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.797093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.716510 (E_RNA) where: Base-Base interactions energy: -1407.602 where: short stacking energy: -619.070 Base-Backbone interact. energy: -2.737 local terms energy: -673.377577 where: bonds (distance) C4'-P energy: -134.887 bonds (distance) P-C4' energy: -138.621 flat angles C4'-P-C4' energy: -139.746 flat angles P-C4'-P energy: -94.443 tors. eta vs tors. theta energy: -165.682 Dist. restrs. and SS energy: 25.919 (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: 4 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -2040.627403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.627403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.063661 (E_RNA) where: Base-Base interactions energy: -1427.080 where: short stacking energy: -581.328 Base-Backbone interact. energy: -0.375 local terms energy: -628.608700 where: bonds (distance) C4'-P energy: -114.216 bonds (distance) P-C4' energy: -124.098 flat angles C4'-P-C4' energy: -147.356 flat angles P-C4'-P energy: -95.543 tors. eta vs tors. theta energy: -147.395 Dist. restrs. and SS energy: 15.436 (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: 8 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -1836.291549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.291549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.637464 (E_RNA) where: Base-Base interactions energy: -1252.656 where: short stacking energy: -532.378 Base-Backbone interact. energy: -5.010 local terms energy: -604.970737 where: bonds (distance) C4'-P energy: -130.626 bonds (distance) P-C4' energy: -122.137 flat angles C4'-P-C4' energy: -149.756 flat angles P-C4'-P energy: -60.131 tors. eta vs tors. theta energy: -142.321 Dist. restrs. and SS energy: 26.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -1793.747782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.747782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.812112 (E_RNA) where: Base-Base interactions energy: -1250.228 where: short stacking energy: -507.267 Base-Backbone interact. energy: -3.113 local terms energy: -561.471085 where: bonds (distance) C4'-P energy: -106.318 bonds (distance) P-C4' energy: -123.524 flat angles C4'-P-C4' energy: -113.493 flat angles P-C4'-P energy: -82.113 tors. eta vs tors. theta energy: -136.023 Dist. restrs. and SS energy: 21.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -1557.002625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.002625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.990232 (E_RNA) where: Base-Base interactions energy: -1058.697 where: short stacking energy: -456.479 Base-Backbone interact. energy: 3.125 local terms energy: -529.419044 where: bonds (distance) C4'-P energy: -103.342 bonds (distance) P-C4' energy: -129.737 flat angles C4'-P-C4' energy: -124.593 flat angles P-C4'-P energy: -69.762 tors. eta vs tors. theta energy: -101.984 Dist. restrs. and SS energy: 27.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1448.483718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.483718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.580558 (E_RNA) where: Base-Base interactions energy: -981.152 where: short stacking energy: -390.336 Base-Backbone interact. energy: 3.885 local terms energy: -533.313561 where: bonds (distance) C4'-P energy: -102.743 bonds (distance) P-C4' energy: -125.677 flat angles C4'-P-C4' energy: -130.212 flat angles P-C4'-P energy: -80.153 tors. eta vs tors. theta energy: -94.528 Dist. restrs. and SS energy: 62.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2357.887766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.887766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.418059 (E_RNA) where: Base-Base interactions energy: -1648.940 where: short stacking energy: -689.544 Base-Backbone interact. energy: -2.595 local terms energy: -711.883479 where: bonds (distance) C4'-P energy: -126.613 bonds (distance) P-C4' energy: -159.393 flat angles C4'-P-C4' energy: -148.566 flat angles P-C4'-P energy: -99.536 tors. eta vs tors. theta energy: -177.776 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: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -2193.725779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.725779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.057131 (E_RNA) where: Base-Base interactions energy: -1503.638 where: short stacking energy: -636.356 Base-Backbone interact. energy: -1.138 local terms energy: -704.281704 where: bonds (distance) C4'-P energy: -131.618 bonds (distance) P-C4' energy: -144.651 flat angles C4'-P-C4' energy: -154.590 flat angles P-C4'-P energy: -99.832 tors. eta vs tors. theta energy: -173.591 Dist. restrs. and SS energy: 15.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -2097.665230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.665230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.077622 (E_RNA) where: Base-Base interactions energy: -1473.946 where: short stacking energy: -600.386 Base-Backbone interact. energy: -2.906 local terms energy: -626.224965 where: bonds (distance) C4'-P energy: -126.952 bonds (distance) P-C4' energy: -125.705 flat angles C4'-P-C4' energy: -132.446 flat angles P-C4'-P energy: -96.223 tors. eta vs tors. theta energy: -144.898 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: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -1989.638407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.638407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.161360 (E_RNA) where: Base-Base interactions energy: -1376.400 where: short stacking energy: -597.685 Base-Backbone interact. energy: -1.340 local terms energy: -637.421404 where: bonds (distance) C4'-P energy: -139.376 bonds (distance) P-C4' energy: -125.180 flat angles C4'-P-C4' energy: -145.473 flat angles P-C4'-P energy: -79.773 tors. eta vs tors. theta energy: -147.619 Dist. restrs. and SS energy: 25.523 (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: 6 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -1826.684145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.684145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.113983 (E_RNA) where: Base-Base interactions energy: -1270.381 where: short stacking energy: -511.364 Base-Backbone interact. energy: 0.658 local terms energy: -585.391355 where: bonds (distance) C4'-P energy: -112.376 bonds (distance) P-C4' energy: -108.959 flat angles C4'-P-C4' energy: -143.528 flat angles P-C4'-P energy: -88.840 tors. eta vs tors. theta energy: -131.689 Dist. restrs. and SS energy: 28.430 (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: 8 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -1778.867177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.867177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.812517 (E_RNA) where: Base-Base interactions energy: -1261.438 where: short stacking energy: -547.464 Base-Backbone interact. energy: -1.019 local terms energy: -557.354789 where: bonds (distance) C4'-P energy: -95.307 bonds (distance) P-C4' energy: -114.467 flat angles C4'-P-C4' energy: -132.091 flat angles P-C4'-P energy: -84.135 tors. eta vs tors. theta energy: -131.354 Dist. restrs. and SS energy: 40.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -1583.162990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.162990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.332460 (E_RNA) where: Base-Base interactions energy: -1085.014 where: short stacking energy: -458.848 Base-Backbone interact. energy: -1.772 local terms energy: -530.546793 where: bonds (distance) C4'-P energy: -106.820 bonds (distance) P-C4' energy: -126.134 flat angles C4'-P-C4' energy: -120.017 flat angles P-C4'-P energy: -62.732 tors. eta vs tors. theta energy: -114.843 Dist. restrs. and SS energy: 34.169 (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: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1471.069995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.069995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.075143 (E_RNA) where: Base-Base interactions energy: -1032.595 where: short stacking energy: -439.252 Base-Backbone interact. energy: 2.291 local terms energy: -499.771886 where: bonds (distance) C4'-P energy: -112.031 bonds (distance) P-C4' energy: -131.892 flat angles C4'-P-C4' energy: -99.673 flat angles P-C4'-P energy: -62.205 tors. eta vs tors. theta energy: -93.972 Dist. restrs. and SS energy: 59.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2350.975810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.975810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.477188 (E_RNA) where: Base-Base interactions energy: -1651.433 where: short stacking energy: -703.027 Base-Backbone interact. energy: -2.333 local terms energy: -702.711234 where: bonds (distance) C4'-P energy: -150.423 bonds (distance) P-C4' energy: -124.596 flat angles C4'-P-C4' energy: -155.090 flat angles P-C4'-P energy: -90.448 tors. eta vs tors. theta energy: -182.155 Dist. restrs. and SS energy: 5.501 (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: 2 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -2223.087753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.087753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.608847 (E_RNA) where: Base-Base interactions energy: -1497.077 where: short stacking energy: -622.013 Base-Backbone interact. energy: -4.844 local terms energy: -735.688275 where: bonds (distance) C4'-P energy: -153.084 bonds (distance) P-C4' energy: -149.081 flat angles C4'-P-C4' energy: -157.923 flat angles P-C4'-P energy: -114.032 tors. eta vs tors. theta energy: -161.568 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: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -2087.858007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.858007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.153935 (E_RNA) where: Base-Base interactions energy: -1459.901 where: short stacking energy: -595.716 Base-Backbone interact. energy: -0.918 local terms energy: -636.335079 where: bonds (distance) C4'-P energy: -139.806 bonds (distance) P-C4' energy: -138.016 flat angles C4'-P-C4' energy: -138.895 flat angles P-C4'-P energy: -90.752 tors. eta vs tors. theta energy: -128.866 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: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -2012.518735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.518735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.297349 (E_RNA) where: Base-Base interactions energy: -1389.504 where: short stacking energy: -595.205 Base-Backbone interact. energy: -0.092 local terms energy: -640.702015 where: bonds (distance) C4'-P energy: -129.520 bonds (distance) P-C4' energy: -140.763 flat angles C4'-P-C4' energy: -136.931 flat angles P-C4'-P energy: -74.710 tors. eta vs tors. theta energy: -158.777 Dist. restrs. and SS energy: 17.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -1857.386838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.386838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.155805 (E_RNA) where: Base-Base interactions energy: -1285.372 where: short stacking energy: -530.600 Base-Backbone interact. energy: -4.495 local terms energy: -591.288654 where: bonds (distance) C4'-P energy: -126.196 bonds (distance) P-C4' energy: -120.419 flat angles C4'-P-C4' energy: -124.516 flat angles P-C4'-P energy: -87.081 tors. eta vs tors. theta energy: -133.078 Dist. restrs. and SS energy: 23.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -1780.738583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.738583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.120923 (E_RNA) where: Base-Base interactions energy: -1230.619 where: short stacking energy: -535.544 Base-Backbone interact. energy: -4.271 local terms energy: -570.230691 where: bonds (distance) C4'-P energy: -112.377 bonds (distance) P-C4' energy: -126.663 flat angles C4'-P-C4' energy: -121.887 flat angles P-C4'-P energy: -69.706 tors. eta vs tors. theta energy: -139.598 Dist. restrs. and SS energy: 24.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -1578.054134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.054134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.861407 (E_RNA) where: Base-Base interactions energy: -1065.407 where: short stacking energy: -484.819 Base-Backbone interact. energy: -3.560 local terms energy: -555.893745 where: bonds (distance) C4'-P energy: -129.538 bonds (distance) P-C4' energy: -114.833 flat angles C4'-P-C4' energy: -108.353 flat angles P-C4'-P energy: -86.343 tors. eta vs tors. theta energy: -116.827 Dist. restrs. and SS energy: 46.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1469.835716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.835716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.848520 (E_RNA) where: Base-Base interactions energy: -1022.869 where: short stacking energy: -429.715 Base-Backbone interact. energy: -0.661 local terms energy: -496.319245 where: bonds (distance) C4'-P energy: -94.737 bonds (distance) P-C4' energy: -110.263 flat angles C4'-P-C4' energy: -115.837 flat angles P-C4'-P energy: -80.917 tors. eta vs tors. theta energy: -94.566 Dist. restrs. and SS energy: 50.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2351.585426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.585426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.679854 (E_RNA) where: Base-Base interactions energy: -1627.842 where: short stacking energy: -692.755 Base-Backbone interact. energy: -2.860 local terms energy: -727.977750 where: bonds (distance) C4'-P energy: -142.189 bonds (distance) P-C4' energy: -149.425 flat angles C4'-P-C4' energy: -144.695 flat angles P-C4'-P energy: -98.337 tors. eta vs tors. theta energy: -193.332 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -2240.711920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.711920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.895869 (E_RNA) where: Base-Base interactions energy: -1534.516 where: short stacking energy: -662.243 Base-Backbone interact. energy: -1.920 local terms energy: -716.460021 where: bonds (distance) C4'-P energy: -149.385 bonds (distance) P-C4' energy: -143.004 flat angles C4'-P-C4' energy: -149.594 flat angles P-C4'-P energy: -98.243 tors. eta vs tors. theta energy: -176.235 Dist. restrs. and SS energy: 12.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -2080.021138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.021138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.323728 (E_RNA) where: Base-Base interactions energy: -1479.977 where: short stacking energy: -597.004 Base-Backbone interact. energy: 0.566 local terms energy: -616.913449 where: bonds (distance) C4'-P energy: -123.830 bonds (distance) P-C4' energy: -130.995 flat angles C4'-P-C4' energy: -140.798 flat angles P-C4'-P energy: -91.972 tors. eta vs tors. theta energy: -129.320 Dist. restrs. and SS energy: 16.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -1948.396138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.396138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.132775 (E_RNA) where: Base-Base interactions energy: -1352.666 where: short stacking energy: -551.635 Base-Backbone interact. energy: -1.606 local terms energy: -608.860562 where: bonds (distance) C4'-P energy: -129.271 bonds (distance) P-C4' energy: -121.254 flat angles C4'-P-C4' energy: -131.937 flat angles P-C4'-P energy: -79.602 tors. eta vs tors. theta energy: -146.797 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -1860.363341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.363341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.311084 (E_RNA) where: Base-Base interactions energy: -1261.074 where: short stacking energy: -567.119 Base-Backbone interact. energy: -0.435 local terms energy: -622.801197 where: bonds (distance) C4'-P energy: -119.282 bonds (distance) P-C4' energy: -133.269 flat angles C4'-P-C4' energy: -144.143 flat angles P-C4'-P energy: -80.883 tors. eta vs tors. theta energy: -145.225 Dist. restrs. and SS energy: 23.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -1878.770551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.770551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.366550 (E_RNA) where: Base-Base interactions energy: -1304.825 where: short stacking energy: -551.496 Base-Backbone interact. energy: -1.633 local terms energy: -588.908704 where: bonds (distance) C4'-P energy: -117.222 bonds (distance) P-C4' energy: -129.905 flat angles C4'-P-C4' energy: -121.039 flat angles P-C4'-P energy: -70.579 tors. eta vs tors. theta energy: -150.164 Dist. restrs. and SS energy: 16.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -1596.312096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.312096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.673317 (E_RNA) where: Base-Base interactions energy: -1150.231 where: short stacking energy: -475.650 Base-Backbone interact. energy: 0.761 local terms energy: -484.203821 where: bonds (distance) C4'-P energy: -114.611 bonds (distance) P-C4' energy: -102.472 flat angles C4'-P-C4' energy: -101.858 flat angles P-C4'-P energy: -71.060 tors. eta vs tors. theta energy: -94.202 Dist. restrs. and SS energy: 37.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1418.075622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.075622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.829320 (E_RNA) where: Base-Base interactions energy: -1046.743 where: short stacking energy: -440.280 Base-Backbone interact. energy: 0.882 local terms energy: -446.968819 where: bonds (distance) C4'-P energy: -105.761 bonds (distance) P-C4' energy: -73.334 flat angles C4'-P-C4' energy: -117.863 flat angles P-C4'-P energy: -81.161 tors. eta vs tors. theta energy: -68.850 Dist. restrs. and SS energy: 74.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2360.384772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.384772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.954537 (E_RNA) where: Base-Base interactions energy: -1640.582 where: short stacking energy: -711.590 Base-Backbone interact. energy: -0.147 local terms energy: -729.225024 where: bonds (distance) C4'-P energy: -130.790 bonds (distance) P-C4' energy: -145.979 flat angles C4'-P-C4' energy: -164.743 flat angles P-C4'-P energy: -101.892 tors. eta vs tors. theta energy: -185.820 Dist. restrs. and SS energy: 9.570 (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: 2 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -2242.732457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.732457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.958100 (E_RNA) where: Base-Base interactions energy: -1535.507 where: short stacking energy: -655.801 Base-Backbone interact. energy: -3.768 local terms energy: -713.683621 where: bonds (distance) C4'-P energy: -132.980 bonds (distance) P-C4' energy: -151.359 flat angles C4'-P-C4' energy: -148.981 flat angles P-C4'-P energy: -103.985 tors. eta vs tors. theta energy: -176.378 Dist. restrs. and SS energy: 10.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -2074.205988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.205988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.210023 (E_RNA) where: Base-Base interactions energy: -1467.437 where: short stacking energy: -598.073 Base-Backbone interact. energy: -0.917 local terms energy: -621.855703 where: bonds (distance) C4'-P energy: -115.486 bonds (distance) P-C4' energy: -136.380 flat angles C4'-P-C4' energy: -143.964 flat angles P-C4'-P energy: -81.423 tors. eta vs tors. theta energy: -144.602 Dist. restrs. and SS energy: 16.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -1970.949014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.949014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.659173 (E_RNA) where: Base-Base interactions energy: -1328.405 where: short stacking energy: -572.274 Base-Backbone interact. energy: -0.685 local terms energy: -663.569011 where: bonds (distance) C4'-P energy: -122.854 bonds (distance) P-C4' energy: -143.674 flat angles C4'-P-C4' energy: -145.348 flat angles P-C4'-P energy: -87.371 tors. eta vs tors. theta energy: -164.322 Dist. restrs. and SS energy: 21.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -1916.366877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.366877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.899034 (E_RNA) where: Base-Base interactions energy: -1310.891 where: short stacking energy: -586.165 Base-Backbone interact. energy: -0.782 local terms energy: -633.225212 where: bonds (distance) C4'-P energy: -138.151 bonds (distance) P-C4' energy: -118.066 flat angles C4'-P-C4' energy: -135.956 flat angles P-C4'-P energy: -74.087 tors. eta vs tors. theta energy: -166.966 Dist. restrs. and SS energy: 28.532 (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: 6 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -1833.855234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.855234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.717012 (E_RNA) where: Base-Base interactions energy: -1302.917 where: short stacking energy: -541.257 Base-Backbone interact. energy: 5.327 local terms energy: -559.127699 where: bonds (distance) C4'-P energy: -115.718 bonds (distance) P-C4' energy: -109.976 flat angles C4'-P-C4' energy: -121.924 flat angles P-C4'-P energy: -69.604 tors. eta vs tors. theta energy: -141.905 Dist. restrs. and SS energy: 22.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -1611.121748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.121748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.826848 (E_RNA) where: Base-Base interactions energy: -1125.189 where: short stacking energy: -483.040 Base-Backbone interact. energy: 3.412 local terms energy: -520.050224 where: bonds (distance) C4'-P energy: -110.086 bonds (distance) P-C4' energy: -126.117 flat angles C4'-P-C4' energy: -116.432 flat angles P-C4'-P energy: -63.650 tors. eta vs tors. theta energy: -103.766 Dist. restrs. and SS energy: 30.705 (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: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1413.887244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.887244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.423769 (E_RNA) where: Base-Base interactions energy: -982.895 where: short stacking energy: -396.434 Base-Backbone interact. energy: -2.107 local terms energy: -490.421136 where: bonds (distance) C4'-P energy: -119.733 bonds (distance) P-C4' energy: -113.262 flat angles C4'-P-C4' energy: -124.451 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -86.618 Dist. restrs. and SS energy: 61.537 (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: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2366.606528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.606528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.847703 (E_RNA) where: Base-Base interactions energy: -1647.265 where: short stacking energy: -708.332 Base-Backbone interact. energy: -2.088 local terms energy: -728.494234 where: bonds (distance) C4'-P energy: -141.229 bonds (distance) P-C4' energy: -145.614 flat angles C4'-P-C4' energy: -162.042 flat angles P-C4'-P energy: -96.132 tors. eta vs tors. theta energy: -183.476 Dist. restrs. and SS energy: 11.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -2223.555553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.555553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.852332 (E_RNA) where: Base-Base interactions energy: -1511.903 where: short stacking energy: -662.312 Base-Backbone interact. energy: -2.892 local terms energy: -717.057145 where: bonds (distance) C4'-P energy: -142.183 bonds (distance) P-C4' energy: -146.184 flat angles C4'-P-C4' energy: -152.086 flat angles P-C4'-P energy: -102.664 tors. eta vs tors. theta energy: -173.939 Dist. restrs. and SS energy: 8.297 (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: 4 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -2054.807960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.807960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.788734 (E_RNA) where: Base-Base interactions energy: -1408.485 where: short stacking energy: -587.276 Base-Backbone interact. energy: -3.417 local terms energy: -661.887229 where: bonds (distance) C4'-P energy: -146.605 bonds (distance) P-C4' energy: -128.614 flat angles C4'-P-C4' energy: -148.836 flat angles P-C4'-P energy: -96.217 tors. eta vs tors. theta energy: -141.616 Dist. restrs. and SS energy: 18.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -1940.515508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.515508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.363829 (E_RNA) where: Base-Base interactions energy: -1364.553 where: short stacking energy: -582.620 Base-Backbone interact. energy: -4.291 local terms energy: -592.520257 where: bonds (distance) C4'-P energy: -124.181 bonds (distance) P-C4' energy: -118.760 flat angles C4'-P-C4' energy: -134.284 flat angles P-C4'-P energy: -67.514 tors. eta vs tors. theta energy: -147.782 Dist. restrs. and SS energy: 20.848 (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: 8 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -1890.133459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.133459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.844348 (E_RNA) where: Base-Base interactions energy: -1287.441 where: short stacking energy: -567.465 Base-Backbone interact. energy: -2.612 local terms energy: -624.790862 where: bonds (distance) C4'-P energy: -120.489 bonds (distance) P-C4' energy: -118.701 flat angles C4'-P-C4' energy: -142.445 flat angles P-C4'-P energy: -88.733 tors. eta vs tors. theta energy: -154.423 Dist. restrs. and SS energy: 24.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -1743.629966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.629966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.750894 (E_RNA) where: Base-Base interactions energy: -1244.675 where: short stacking energy: -491.387 Base-Backbone interact. energy: -0.559 local terms energy: -530.516937 where: bonds (distance) C4'-P energy: -121.123 bonds (distance) P-C4' energy: -113.202 flat angles C4'-P-C4' energy: -120.365 flat angles P-C4'-P energy: -70.629 tors. eta vs tors. theta energy: -105.198 Dist. restrs. and SS energy: 32.121 (S_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: 90 Temperature: 1.285714 Total energy: -1649.073415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.073415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.963889 (E_RNA) where: Base-Base interactions energy: -1126.519 where: short stacking energy: -482.320 Base-Backbone interact. energy: 1.469 local terms energy: -559.914212 where: bonds (distance) C4'-P energy: -113.442 bonds (distance) P-C4' energy: -124.315 flat angles C4'-P-C4' energy: -115.623 flat angles P-C4'-P energy: -89.182 tors. eta vs tors. theta energy: -117.352 Dist. restrs. and SS energy: 35.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1375.705896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.705896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.240606 (E_RNA) where: Base-Base interactions energy: -980.213 where: short stacking energy: -411.465 Base-Backbone interact. energy: -3.408 local terms energy: -451.619141 where: bonds (distance) C4'-P energy: -114.784 bonds (distance) P-C4' energy: -117.583 flat angles C4'-P-C4' energy: -112.313 flat angles P-C4'-P energy: -43.318 tors. eta vs tors. theta energy: -63.621 Dist. restrs. and SS energy: 59.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2375.313765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.313765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.648082 (E_RNA) where: Base-Base interactions energy: -1650.336 where: short stacking energy: -715.196 Base-Backbone interact. energy: -4.209 local terms energy: -729.103096 where: bonds (distance) C4'-P energy: -146.566 bonds (distance) P-C4' energy: -156.870 flat angles C4'-P-C4' energy: -135.100 flat angles P-C4'-P energy: -105.334 tors. eta vs tors. theta energy: -185.233 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: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -2257.487652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.487652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.101678 (E_RNA) where: Base-Base interactions energy: -1540.941 where: short stacking energy: -667.563 Base-Backbone interact. energy: -1.797 local terms energy: -726.363764 where: bonds (distance) C4'-P energy: -148.900 bonds (distance) P-C4' energy: -142.410 flat angles C4'-P-C4' energy: -146.161 flat angles P-C4'-P energy: -108.124 tors. eta vs tors. theta energy: -180.768 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: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -2092.270457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.270457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.459403 (E_RNA) where: Base-Base interactions energy: -1430.767 where: short stacking energy: -628.533 Base-Backbone interact. energy: -3.695 local terms energy: -672.997484 where: bonds (distance) C4'-P energy: -144.078 bonds (distance) P-C4' energy: -140.592 flat angles C4'-P-C4' energy: -139.998 flat angles P-C4'-P energy: -92.420 tors. eta vs tors. theta energy: -155.910 Dist. restrs. and SS energy: 15.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -1986.201025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.201025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.950780 (E_RNA) where: Base-Base interactions energy: -1378.322 where: short stacking energy: -597.388 Base-Backbone interact. energy: -2.613 local terms energy: -630.015811 where: bonds (distance) C4'-P energy: -126.921 bonds (distance) P-C4' energy: -135.581 flat angles C4'-P-C4' energy: -125.481 flat angles P-C4'-P energy: -79.889 tors. eta vs tors. theta energy: -162.143 Dist. restrs. and SS energy: 24.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -1886.525011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.525011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.161596 (E_RNA) where: Base-Base interactions energy: -1317.912 where: short stacking energy: -533.395 Base-Backbone interact. energy: 5.589 local terms energy: -591.839225 where: bonds (distance) C4'-P energy: -129.924 bonds (distance) P-C4' energy: -115.189 flat angles C4'-P-C4' energy: -143.108 flat angles P-C4'-P energy: -63.796 tors. eta vs tors. theta energy: -139.822 Dist. restrs. and SS energy: 17.637 (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: 6 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -1730.151344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.151344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.993080 (E_RNA) where: Base-Base interactions energy: -1204.031 where: short stacking energy: -483.649 Base-Backbone interact. energy: -1.593 local terms energy: -547.369323 where: bonds (distance) C4'-P energy: -103.152 bonds (distance) P-C4' energy: -133.641 flat angles C4'-P-C4' energy: -123.525 flat angles P-C4'-P energy: -83.144 tors. eta vs tors. theta energy: -103.907 Dist. restrs. and SS energy: 22.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -1640.316918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.316918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.344852 (E_RNA) where: Base-Base interactions energy: -1138.183 where: short stacking energy: -476.312 Base-Backbone interact. energy: 1.229 local terms energy: -532.390468 where: bonds (distance) C4'-P energy: -90.073 bonds (distance) P-C4' energy: -122.260 flat angles C4'-P-C4' energy: -122.556 flat angles P-C4'-P energy: -76.847 tors. eta vs tors. theta energy: -120.654 Dist. restrs. and SS energy: 29.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1454.712631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.712631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.064432 (E_RNA) where: Base-Base interactions energy: -1000.892 where: short stacking energy: -420.551 Base-Backbone interact. energy: 2.590 local terms energy: -520.762966 where: bonds (distance) C4'-P energy: -124.259 bonds (distance) P-C4' energy: -120.702 flat angles C4'-P-C4' energy: -110.383 flat angles P-C4'-P energy: -81.387 tors. eta vs tors. theta energy: -84.032 Dist. restrs. and SS energy: 64.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2364.184189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.184189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.816288 (E_RNA) where: Base-Base interactions energy: -1650.266 where: short stacking energy: -716.569 Base-Backbone interact. energy: -2.061 local terms energy: -724.489713 where: bonds (distance) C4'-P energy: -159.814 bonds (distance) P-C4' energy: -139.074 flat angles C4'-P-C4' energy: -161.277 flat angles P-C4'-P energy: -77.842 tors. eta vs tors. theta energy: -186.482 Dist. restrs. and SS energy: 12.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -2246.922582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.922582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.097416 (E_RNA) where: Base-Base interactions energy: -1545.387 where: short stacking energy: -649.200 Base-Backbone interact. energy: -1.519 local terms energy: -709.191213 where: bonds (distance) C4'-P energy: -130.962 bonds (distance) P-C4' energy: -148.929 flat angles C4'-P-C4' energy: -148.249 flat angles P-C4'-P energy: -103.647 tors. eta vs tors. theta energy: -177.404 Dist. restrs. and SS energy: 9.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -2085.809966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.809966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.571789 (E_RNA) where: Base-Base interactions energy: -1448.513 where: short stacking energy: -621.357 Base-Backbone interact. energy: -4.833 local terms energy: -645.226446 where: bonds (distance) C4'-P energy: -137.168 bonds (distance) P-C4' energy: -119.152 flat angles C4'-P-C4' energy: -142.133 flat angles P-C4'-P energy: -90.043 tors. eta vs tors. theta energy: -156.730 Dist. restrs. and SS energy: 12.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -2015.440448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.440448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.573787 (E_RNA) where: Base-Base interactions energy: -1343.084 where: short stacking energy: -595.690 Base-Backbone interact. energy: -3.800 local terms energy: -686.689588 where: bonds (distance) C4'-P energy: -134.785 bonds (distance) P-C4' energy: -137.229 flat angles C4'-P-C4' energy: -156.236 flat angles P-C4'-P energy: -101.017 tors. eta vs tors. theta energy: -157.423 Dist. restrs. and SS energy: 18.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -1870.642018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.642018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.969042 (E_RNA) where: Base-Base interactions energy: -1296.547 where: short stacking energy: -567.487 Base-Backbone interact. energy: -3.802 local terms energy: -598.620539 where: bonds (distance) C4'-P energy: -113.532 bonds (distance) P-C4' energy: -124.036 flat angles C4'-P-C4' energy: -148.227 flat angles P-C4'-P energy: -67.168 tors. eta vs tors. theta energy: -145.658 Dist. restrs. and SS energy: 28.327 (S_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: 92 Temperature: 1.221429 Total energy: -1728.755087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.755087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.091788 (E_RNA) where: Base-Base interactions energy: -1189.353 where: short stacking energy: -456.486 Base-Backbone interact. energy: 5.938 local terms energy: -573.676872 where: bonds (distance) C4'-P energy: -133.513 bonds (distance) P-C4' energy: -127.497 flat angles C4'-P-C4' energy: -125.751 flat angles P-C4'-P energy: -72.406 tors. eta vs tors. theta energy: -114.510 Dist. restrs. and SS energy: 28.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -1549.247809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.247809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.155139 (E_RNA) where: Base-Base interactions energy: -1047.122 where: short stacking energy: -448.817 Base-Backbone interact. energy: 1.565 local terms energy: -546.597429 where: bonds (distance) C4'-P energy: -119.598 bonds (distance) P-C4' energy: -121.997 flat angles C4'-P-C4' energy: -116.967 flat angles P-C4'-P energy: -74.650 tors. eta vs tors. theta energy: -113.386 Dist. restrs. and SS energy: 42.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1484.772658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.772658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.975872 (E_RNA) where: Base-Base interactions energy: -995.370 where: short stacking energy: -419.200 Base-Backbone interact. energy: -3.830 local terms energy: -531.775785 where: bonds (distance) C4'-P energy: -112.241 bonds (distance) P-C4' energy: -118.651 flat angles C4'-P-C4' energy: -122.526 flat angles P-C4'-P energy: -77.955 tors. eta vs tors. theta energy: -100.403 Dist. restrs. and SS energy: 46.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2369.790906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.790906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.982378 (E_RNA) where: Base-Base interactions energy: -1642.298 where: short stacking energy: -701.266 Base-Backbone interact. energy: -3.985 local terms energy: -733.698877 where: bonds (distance) C4'-P energy: -148.959 bonds (distance) P-C4' energy: -139.770 flat angles C4'-P-C4' energy: -172.113 flat angles P-C4'-P energy: -91.085 tors. eta vs tors. theta energy: -181.772 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: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -2227.400358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.400358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.224449 (E_RNA) where: Base-Base interactions energy: -1563.431 where: short stacking energy: -677.894 Base-Backbone interact. energy: -0.718 local terms energy: -675.074940 where: bonds (distance) C4'-P energy: -133.844 bonds (distance) P-C4' energy: -120.946 flat angles C4'-P-C4' energy: -146.962 flat angles P-C4'-P energy: -93.801 tors. eta vs tors. theta energy: -179.522 Dist. restrs. and SS energy: 11.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -2083.804828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.804828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.438309 (E_RNA) where: Base-Base interactions energy: -1444.286 where: short stacking energy: -603.629 Base-Backbone interact. energy: -1.158 local terms energy: -651.994393 where: bonds (distance) C4'-P energy: -137.584 bonds (distance) P-C4' energy: -150.118 flat angles C4'-P-C4' energy: -133.869 flat angles P-C4'-P energy: -80.455 tors. eta vs tors. theta energy: -149.969 Dist. restrs. and SS energy: 13.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -2047.713419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.713419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.158776 (E_RNA) where: Base-Base interactions energy: -1409.114 where: short stacking energy: -598.227 Base-Backbone interact. energy: -1.632 local terms energy: -651.413027 where: bonds (distance) C4'-P energy: -125.654 bonds (distance) P-C4' energy: -131.901 flat angles C4'-P-C4' energy: -158.838 flat angles P-C4'-P energy: -78.463 tors. eta vs tors. theta energy: -156.557 Dist. restrs. and SS energy: 14.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -1871.583254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.583254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.725929 (E_RNA) where: Base-Base interactions energy: -1308.883 where: short stacking energy: -538.899 Base-Backbone interact. energy: -0.862 local terms energy: -585.980698 where: bonds (distance) C4'-P energy: -133.510 bonds (distance) P-C4' energy: -109.293 flat angles C4'-P-C4' energy: -130.876 flat angles P-C4'-P energy: -65.213 tors. eta vs tors. theta energy: -147.087 Dist. restrs. and SS energy: 24.143 (S_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: 93 Temperature: 1.221429 Total energy: -1717.545833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.545833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.563765 (E_RNA) where: Base-Base interactions energy: -1184.365 where: short stacking energy: -494.330 Base-Backbone interact. energy: -3.860 local terms energy: -553.338668 where: bonds (distance) C4'-P energy: -131.563 bonds (distance) P-C4' energy: -125.988 flat angles C4'-P-C4' energy: -120.574 flat angles P-C4'-P energy: -68.887 tors. eta vs tors. theta energy: -106.327 Dist. restrs. and SS energy: 24.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -1558.139383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.139383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.852576 (E_RNA) where: Base-Base interactions energy: -1082.245 where: short stacking energy: -434.979 Base-Backbone interact. energy: -1.382 local terms energy: -507.225964 where: bonds (distance) C4'-P energy: -113.642 bonds (distance) P-C4' energy: -126.354 flat angles C4'-P-C4' energy: -108.632 flat angles P-C4'-P energy: -75.295 tors. eta vs tors. theta energy: -83.302 Dist. restrs. and SS energy: 32.713 (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: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1487.268388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.268388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.436960 (E_RNA) where: Base-Base interactions energy: -1017.436 where: short stacking energy: -406.685 Base-Backbone interact. energy: -3.421 local terms energy: -520.580196 where: bonds (distance) C4'-P energy: -106.374 bonds (distance) P-C4' energy: -121.736 flat angles C4'-P-C4' energy: -117.133 flat angles P-C4'-P energy: -88.029 tors. eta vs tors. theta energy: -87.309 Dist. restrs. and SS energy: 54.169 (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: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2340.230201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.230201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.048303 (E_RNA) where: Base-Base interactions energy: -1645.531 where: short stacking energy: -689.002 Base-Backbone interact. energy: -0.356 local terms energy: -705.161207 where: bonds (distance) C4'-P energy: -154.814 bonds (distance) P-C4' energy: -141.280 flat angles C4'-P-C4' energy: -147.660 flat angles P-C4'-P energy: -80.398 tors. eta vs tors. theta energy: -181.009 Dist. restrs. and SS energy: 10.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -2246.148202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.148202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.672102 (E_RNA) where: Base-Base interactions energy: -1561.095 where: short stacking energy: -652.276 Base-Backbone interact. energy: -0.865 local terms energy: -692.711622 where: bonds (distance) C4'-P energy: -142.018 bonds (distance) P-C4' energy: -130.890 flat angles C4'-P-C4' energy: -141.275 flat angles P-C4'-P energy: -100.656 tors. eta vs tors. theta energy: -177.873 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -2082.046170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.046170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.833737 (E_RNA) where: Base-Base interactions energy: -1442.138 where: short stacking energy: -612.693 Base-Backbone interact. energy: -4.703 local terms energy: -651.992736 where: bonds (distance) C4'-P energy: -124.721 bonds (distance) P-C4' energy: -136.873 flat angles C4'-P-C4' energy: -144.907 flat angles P-C4'-P energy: -94.833 tors. eta vs tors. theta energy: -150.659 Dist. restrs. and SS energy: 16.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -2060.272065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.272065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.486211 (E_RNA) where: Base-Base interactions energy: -1420.124 where: short stacking energy: -611.248 Base-Backbone interact. energy: -1.010 local terms energy: -654.352513 where: bonds (distance) C4'-P energy: -132.819 bonds (distance) P-C4' energy: -122.040 flat angles C4'-P-C4' energy: -144.794 flat angles P-C4'-P energy: -88.180 tors. eta vs tors. theta energy: -166.519 Dist. restrs. and SS energy: 15.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -1846.978863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.978863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.759072 (E_RNA) where: Base-Base interactions energy: -1301.548 where: short stacking energy: -563.281 Base-Backbone interact. energy: -1.393 local terms energy: -574.818138 where: bonds (distance) C4'-P energy: -124.545 bonds (distance) P-C4' energy: -107.973 flat angles C4'-P-C4' energy: -135.611 flat angles P-C4'-P energy: -64.599 tors. eta vs tors. theta energy: -142.091 Dist. restrs. and SS energy: 30.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -1697.372129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.372129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.990060 (E_RNA) where: Base-Base interactions energy: -1209.209 where: short stacking energy: -477.565 Base-Backbone interact. energy: 4.187 local terms energy: -517.968372 where: bonds (distance) C4'-P energy: -114.740 bonds (distance) P-C4' energy: -113.134 flat angles C4'-P-C4' energy: -121.785 flat angles P-C4'-P energy: -60.330 tors. eta vs tors. theta energy: -107.979 Dist. restrs. and SS energy: 25.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -1608.990557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.990557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.820830 (E_RNA) where: Base-Base interactions energy: -1119.499 where: short stacking energy: -479.723 Base-Backbone interact. energy: -2.234 local terms energy: -530.087871 where: bonds (distance) C4'-P energy: -112.370 bonds (distance) P-C4' energy: -98.666 flat angles C4'-P-C4' energy: -117.723 flat angles P-C4'-P energy: -93.413 tors. eta vs tors. theta energy: -107.916 Dist. restrs. and SS energy: 42.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1497.237283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.237283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.929800 (E_RNA) where: Base-Base interactions energy: -1051.310 where: short stacking energy: -440.715 Base-Backbone interact. energy: -0.084 local terms energy: -494.536410 where: bonds (distance) C4'-P energy: -120.312 bonds (distance) P-C4' energy: -107.361 flat angles C4'-P-C4' energy: -118.210 flat angles P-C4'-P energy: -58.667 tors. eta vs tors. theta energy: -89.986 Dist. restrs. and SS energy: 48.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2336.078439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.078439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.895729 (E_RNA) where: Base-Base interactions energy: -1619.846 where: short stacking energy: -684.952 Base-Backbone interact. energy: -3.283 local terms energy: -722.766120 where: bonds (distance) C4'-P energy: -151.499 bonds (distance) P-C4' energy: -142.832 flat angles C4'-P-C4' energy: -143.131 flat angles P-C4'-P energy: -98.141 tors. eta vs tors. theta energy: -187.164 Dist. restrs. and SS energy: 9.817 (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: 2 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -2233.649543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.649543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.067099 (E_RNA) where: Base-Base interactions energy: -1542.589 where: short stacking energy: -657.366 Base-Backbone interact. energy: -0.457 local terms energy: -702.021069 where: bonds (distance) C4'-P energy: -133.461 bonds (distance) P-C4' energy: -140.228 flat angles C4'-P-C4' energy: -153.164 flat angles P-C4'-P energy: -106.455 tors. eta vs tors. theta energy: -168.713 Dist. restrs. and SS energy: 11.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -2103.321724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.321724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.222783 (E_RNA) where: Base-Base interactions energy: -1472.531 where: short stacking energy: -623.108 Base-Backbone interact. energy: -3.799 local terms energy: -640.892024 where: bonds (distance) C4'-P energy: -129.192 bonds (distance) P-C4' energy: -129.244 flat angles C4'-P-C4' energy: -139.979 flat angles P-C4'-P energy: -80.854 tors. eta vs tors. theta energy: -161.624 Dist. restrs. and SS energy: 13.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -2032.286787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.286787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.352113 (E_RNA) where: Base-Base interactions energy: -1371.079 where: short stacking energy: -575.334 Base-Backbone interact. energy: -2.207 local terms energy: -675.065979 where: bonds (distance) C4'-P energy: -123.099 bonds (distance) P-C4' energy: -153.167 flat angles C4'-P-C4' energy: -144.961 flat angles P-C4'-P energy: -94.004 tors. eta vs tors. theta energy: -159.835 Dist. restrs. and SS energy: 16.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -1882.101743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.101743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.147441 (E_RNA) where: Base-Base interactions energy: -1302.086 where: short stacking energy: -556.876 Base-Backbone interact. energy: -4.077 local terms energy: -597.984401 where: bonds (distance) C4'-P energy: -121.498 bonds (distance) P-C4' energy: -113.438 flat angles C4'-P-C4' energy: -141.079 flat angles P-C4'-P energy: -70.048 tors. eta vs tors. theta energy: -151.922 Dist. restrs. and SS energy: 22.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -1750.323759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.323759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.610881 (E_RNA) where: Base-Base interactions energy: -1241.606 where: short stacking energy: -507.830 Base-Backbone interact. energy: 6.981 local terms energy: -540.985536 where: bonds (distance) C4'-P energy: -111.515 bonds (distance) P-C4' energy: -119.191 flat angles C4'-P-C4' energy: -130.763 flat angles P-C4'-P energy: -62.146 tors. eta vs tors. theta energy: -117.370 Dist. restrs. and SS energy: 25.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -1583.231125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.231125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.302929 (E_RNA) where: Base-Base interactions energy: -1091.819 where: short stacking energy: -448.753 Base-Backbone interact. energy: -0.480 local terms energy: -530.004184 where: bonds (distance) C4'-P energy: -116.979 bonds (distance) P-C4' energy: -118.437 flat angles C4'-P-C4' energy: -114.592 flat angles P-C4'-P energy: -70.688 tors. eta vs tors. theta energy: -109.309 Dist. restrs. and SS energy: 39.072 (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: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1482.297796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.297796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.226398 (E_RNA) where: Base-Base interactions energy: -1051.599 where: short stacking energy: -436.334 Base-Backbone interact. energy: 5.589 local terms energy: -481.217057 where: bonds (distance) C4'-P energy: -115.556 bonds (distance) P-C4' energy: -98.104 flat angles C4'-P-C4' energy: -112.579 flat angles P-C4'-P energy: -55.629 tors. eta vs tors. theta energy: -99.349 Dist. restrs. and SS energy: 44.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2363.027989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.027989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.203838 (E_RNA) where: Base-Base interactions energy: -1644.503 where: short stacking energy: -696.238 Base-Backbone interact. energy: -0.433 local terms energy: -727.267614 where: bonds (distance) C4'-P energy: -150.906 bonds (distance) P-C4' energy: -145.719 flat angles C4'-P-C4' energy: -147.451 flat angles P-C4'-P energy: -103.147 tors. eta vs tors. theta energy: -180.045 Dist. restrs. and SS energy: 9.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -2244.705740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.705740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.519553 (E_RNA) where: Base-Base interactions energy: -1560.961 where: short stacking energy: -661.649 Base-Backbone interact. energy: -0.048 local terms energy: -694.510517 where: bonds (distance) C4'-P energy: -138.876 bonds (distance) P-C4' energy: -136.428 flat angles C4'-P-C4' energy: -144.384 flat angles P-C4'-P energy: -99.818 tors. eta vs tors. theta energy: -175.005 Dist. restrs. and SS energy: 10.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -2126.887664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.887664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.039269 (E_RNA) where: Base-Base interactions energy: -1449.109 where: short stacking energy: -616.854 Base-Backbone interact. energy: -2.970 local terms energy: -692.960181 where: bonds (distance) C4'-P energy: -137.680 bonds (distance) P-C4' energy: -132.051 flat angles C4'-P-C4' energy: -156.870 flat angles P-C4'-P energy: -93.214 tors. eta vs tors. theta energy: -173.144 Dist. restrs. and SS energy: 18.152 (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: 4 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -2044.671294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.671294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.228721 (E_RNA) where: Base-Base interactions energy: -1404.277 where: short stacking energy: -597.434 Base-Backbone interact. energy: -5.654 local terms energy: -650.297354 where: bonds (distance) C4'-P energy: -133.673 bonds (distance) P-C4' energy: -137.107 flat angles C4'-P-C4' energy: -138.369 flat angles P-C4'-P energy: -88.479 tors. eta vs tors. theta energy: -152.670 Dist. restrs. and SS energy: 15.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -1916.499634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.499634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.297992 (E_RNA) where: Base-Base interactions energy: -1311.920 where: short stacking energy: -572.462 Base-Backbone interact. energy: 3.592 local terms energy: -632.970154 where: bonds (distance) C4'-P energy: -133.046 bonds (distance) P-C4' energy: -133.545 flat angles C4'-P-C4' energy: -136.933 flat angles P-C4'-P energy: -78.836 tors. eta vs tors. theta energy: -150.610 Dist. restrs. and SS energy: 24.798 (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: 6 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -1713.300573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.300573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.239324 (E_RNA) where: Base-Base interactions energy: -1212.823 where: short stacking energy: -474.191 Base-Backbone interact. energy: 5.020 local terms energy: -527.436716 where: bonds (distance) C4'-P energy: -113.005 bonds (distance) P-C4' energy: -118.750 flat angles C4'-P-C4' energy: -112.770 flat angles P-C4'-P energy: -66.672 tors. eta vs tors. theta energy: -116.240 Dist. restrs. and SS energy: 21.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -1590.123571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.123571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.678893 (E_RNA) where: Base-Base interactions energy: -1118.579 where: short stacking energy: -447.518 Base-Backbone interact. energy: -4.156 local terms energy: -500.943308 where: bonds (distance) C4'-P energy: -128.060 bonds (distance) P-C4' energy: -105.367 flat angles C4'-P-C4' energy: -98.090 flat angles P-C4'-P energy: -64.812 tors. eta vs tors. theta energy: -104.614 Dist. restrs. and SS energy: 33.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1504.903081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.903081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.407390 (E_RNA) where: Base-Base interactions energy: -1074.911 where: short stacking energy: -472.083 Base-Backbone interact. energy: 0.469 local terms energy: -473.965448 where: bonds (distance) C4'-P energy: -94.778 bonds (distance) P-C4' energy: -112.466 flat angles C4'-P-C4' energy: -95.250 flat angles P-C4'-P energy: -62.973 tors. eta vs tors. theta energy: -108.499 Dist. restrs. and SS energy: 43.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2331.652363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.652363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.897081 (E_RNA) where: Base-Base interactions energy: -1606.666 where: short stacking energy: -686.857 Base-Backbone interact. energy: -0.923 local terms energy: -732.308298 where: bonds (distance) C4'-P energy: -145.481 bonds (distance) P-C4' energy: -154.399 flat angles C4'-P-C4' energy: -150.101 flat angles P-C4'-P energy: -94.877 tors. eta vs tors. theta energy: -187.451 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -2244.508650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.508650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.056616 (E_RNA) where: Base-Base interactions energy: -1579.585 where: short stacking energy: -653.130 Base-Backbone interact. energy: -3.287 local terms energy: -673.183976 where: bonds (distance) C4'-P energy: -146.699 bonds (distance) P-C4' energy: -130.507 flat angles C4'-P-C4' energy: -145.219 flat angles P-C4'-P energy: -76.720 tors. eta vs tors. theta energy: -174.039 Dist. restrs. and SS energy: 11.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -2141.792089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.792089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.876507 (E_RNA) where: Base-Base interactions energy: -1479.187 where: short stacking energy: -659.306 Base-Backbone interact. energy: -0.735 local terms energy: -675.954612 where: bonds (distance) C4'-P energy: -125.627 bonds (distance) P-C4' energy: -128.404 flat angles C4'-P-C4' energy: -147.400 flat angles P-C4'-P energy: -91.113 tors. eta vs tors. theta energy: -183.410 Dist. restrs. and SS energy: 14.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -1983.694925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.694925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.280994 (E_RNA) where: Base-Base interactions energy: -1402.516 where: short stacking energy: -604.778 Base-Backbone interact. energy: -3.755 local terms energy: -597.009855 where: bonds (distance) C4'-P energy: -116.957 bonds (distance) P-C4' energy: -117.642 flat angles C4'-P-C4' energy: -130.784 flat angles P-C4'-P energy: -71.710 tors. eta vs tors. theta energy: -159.915 Dist. restrs. and SS energy: 19.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -1906.608780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.608780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.410712 (E_RNA) where: Base-Base interactions energy: -1308.020 where: short stacking energy: -546.828 Base-Backbone interact. energy: 2.945 local terms energy: -627.336028 where: bonds (distance) C4'-P energy: -121.119 bonds (distance) P-C4' energy: -118.732 flat angles C4'-P-C4' energy: -135.685 flat angles P-C4'-P energy: -95.156 tors. eta vs tors. theta energy: -156.644 Dist. restrs. and SS energy: 25.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -1694.954877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.954877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.977745 (E_RNA) where: Base-Base interactions energy: -1169.463 where: short stacking energy: -470.860 Base-Backbone interact. energy: -2.989 local terms energy: -548.525572 where: bonds (distance) C4'-P energy: -118.171 bonds (distance) P-C4' energy: -131.681 flat angles C4'-P-C4' energy: -118.227 flat angles P-C4'-P energy: -67.423 tors. eta vs tors. theta energy: -113.024 Dist. restrs. and SS energy: 26.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -1703.324648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.324648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.229041 (E_RNA) where: Base-Base interactions energy: -1208.854 where: short stacking energy: -479.219 Base-Backbone interact. energy: 2.381 local terms energy: -529.756127 where: bonds (distance) C4'-P energy: -116.855 bonds (distance) P-C4' energy: -105.823 flat angles C4'-P-C4' energy: -122.616 flat angles P-C4'-P energy: -65.226 tors. eta vs tors. theta energy: -119.236 Dist. restrs. and SS energy: 32.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1512.028450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.028450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.348450 (E_RNA) where: Base-Base interactions energy: -1030.413 where: short stacking energy: -426.072 Base-Backbone interact. energy: -0.960 local terms energy: -528.975285 where: bonds (distance) C4'-P energy: -122.760 bonds (distance) P-C4' energy: -106.500 flat angles C4'-P-C4' energy: -122.518 flat angles P-C4'-P energy: -88.444 tors. eta vs tors. theta energy: -88.753 Dist. restrs. and SS energy: 48.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2359.242555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.242555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.374299 (E_RNA) where: Base-Base interactions energy: -1626.613 where: short stacking energy: -686.326 Base-Backbone interact. energy: 2.224 local terms energy: -740.985409 where: bonds (distance) C4'-P energy: -146.395 bonds (distance) P-C4' energy: -151.865 flat angles C4'-P-C4' energy: -147.333 flat angles P-C4'-P energy: -103.537 tors. eta vs tors. theta energy: -191.856 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: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -2194.204944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.204944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.713525 (E_RNA) where: Base-Base interactions energy: -1519.492 where: short stacking energy: -629.585 Base-Backbone interact. energy: -5.068 local terms energy: -680.153888 where: bonds (distance) C4'-P energy: -135.393 bonds (distance) P-C4' energy: -145.230 flat angles C4'-P-C4' energy: -144.114 flat angles P-C4'-P energy: -93.106 tors. eta vs tors. theta energy: -162.311 Dist. restrs. and SS energy: 10.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -2181.738546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.738546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.003402 (E_RNA) where: Base-Base interactions energy: -1485.836 where: short stacking energy: -644.738 Base-Backbone interact. energy: 2.083 local terms energy: -714.250751 where: bonds (distance) C4'-P energy: -149.734 bonds (distance) P-C4' energy: -132.338 flat angles C4'-P-C4' energy: -161.759 flat angles P-C4'-P energy: -87.223 tors. eta vs tors. theta energy: -183.197 Dist. restrs. and SS energy: 16.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -1987.176868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.176868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.759276 (E_RNA) where: Base-Base interactions energy: -1388.204 where: short stacking energy: -574.303 Base-Backbone interact. energy: -2.316 local terms energy: -611.239689 where: bonds (distance) C4'-P energy: -120.666 bonds (distance) P-C4' energy: -136.137 flat angles C4'-P-C4' energy: -126.519 flat angles P-C4'-P energy: -91.157 tors. eta vs tors. theta energy: -136.762 Dist. restrs. and SS energy: 14.582 (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: 3 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -2000.613236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.613236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.140754 (E_RNA) where: Base-Base interactions energy: -1393.585 where: short stacking energy: -605.685 Base-Backbone interact. energy: 2.120 local terms energy: -632.675151 where: bonds (distance) C4'-P energy: -114.279 bonds (distance) P-C4' energy: -123.590 flat angles C4'-P-C4' energy: -151.407 flat angles P-C4'-P energy: -82.176 tors. eta vs tors. theta energy: -161.224 Dist. restrs. and SS energy: 23.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -1683.086150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.086150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.835508 (E_RNA) where: Base-Base interactions energy: -1213.756 where: short stacking energy: -499.927 Base-Backbone interact. energy: -2.871 local terms energy: -497.208844 where: bonds (distance) C4'-P energy: -97.689 bonds (distance) P-C4' energy: -97.682 flat angles C4'-P-C4' energy: -120.292 flat angles P-C4'-P energy: -70.002 tors. eta vs tors. theta energy: -111.544 Dist. restrs. and SS energy: 30.749 (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: 98 Temperature: 1.285714 Total energy: -1674.441929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.441929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.954461 (E_RNA) where: Base-Base interactions energy: -1163.595 where: short stacking energy: -492.817 Base-Backbone interact. energy: -1.740 local terms energy: -538.618940 where: bonds (distance) C4'-P energy: -125.099 bonds (distance) P-C4' energy: -98.047 flat angles C4'-P-C4' energy: -114.258 flat angles P-C4'-P energy: -73.266 tors. eta vs tors. theta energy: -127.950 Dist. restrs. and SS energy: 29.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1491.431036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.431036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.351706 (E_RNA) where: Base-Base interactions energy: -1049.449 where: short stacking energy: -433.929 Base-Backbone interact. energy: 1.552 local terms energy: -496.454159 where: bonds (distance) C4'-P energy: -92.586 bonds (distance) P-C4' energy: -103.828 flat angles C4'-P-C4' energy: -137.714 flat angles P-C4'-P energy: -72.004 tors. eta vs tors. theta energy: -90.322 Dist. restrs. and SS energy: 52.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2368.971385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.971385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.056276 (E_RNA) where: Base-Base interactions energy: -1628.776 where: short stacking energy: -689.377 Base-Backbone interact. energy: -7.126 local terms energy: -744.154756 where: bonds (distance) C4'-P energy: -147.807 bonds (distance) P-C4' energy: -144.152 flat angles C4'-P-C4' energy: -163.161 flat angles P-C4'-P energy: -94.803 tors. eta vs tors. theta energy: -194.231 Dist. restrs. and SS energy: 11.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -2191.663386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.663386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.650393 (E_RNA) where: Base-Base interactions energy: -1474.319 where: short stacking energy: -612.849 Base-Backbone interact. energy: 0.601 local terms energy: -731.932158 where: bonds (distance) C4'-P energy: -138.033 bonds (distance) P-C4' energy: -144.530 flat angles C4'-P-C4' energy: -154.010 flat angles P-C4'-P energy: -116.401 tors. eta vs tors. theta energy: -178.958 Dist. restrs. and SS energy: 13.987 (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: 2 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -2135.061832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.061832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.458717 (E_RNA) where: Base-Base interactions energy: -1467.524 where: short stacking energy: -641.137 Base-Backbone interact. energy: -1.103 local terms energy: -678.831296 where: bonds (distance) C4'-P energy: -137.757 bonds (distance) P-C4' energy: -123.767 flat angles C4'-P-C4' energy: -138.709 flat angles P-C4'-P energy: -103.363 tors. eta vs tors. theta energy: -175.235 Dist. restrs. and SS energy: 12.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -1923.943221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.943221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.123525 (E_RNA) where: Base-Base interactions energy: -1320.452 where: short stacking energy: -558.255 Base-Backbone interact. energy: -2.543 local terms energy: -621.128263 where: bonds (distance) C4'-P energy: -131.277 bonds (distance) P-C4' energy: -139.198 flat angles C4'-P-C4' energy: -140.711 flat angles P-C4'-P energy: -74.109 tors. eta vs tors. theta energy: -135.833 Dist. restrs. and SS energy: 20.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -1914.945709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.945709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.568100 (E_RNA) where: Base-Base interactions energy: -1316.946 where: short stacking energy: -542.619 Base-Backbone interact. energy: 2.908 local terms energy: -625.530635 where: bonds (distance) C4'-P energy: -133.279 bonds (distance) P-C4' energy: -121.737 flat angles C4'-P-C4' energy: -139.524 flat angles P-C4'-P energy: -80.386 tors. eta vs tors. theta energy: -150.605 Dist. restrs. and SS energy: 24.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -1726.482966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.482966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.484474 (E_RNA) where: Base-Base interactions energy: -1179.022 where: short stacking energy: -490.014 Base-Backbone interact. energy: 0.172 local terms energy: -568.634626 where: bonds (distance) C4'-P energy: -108.129 bonds (distance) P-C4' energy: -132.815 flat angles C4'-P-C4' energy: -129.511 flat angles P-C4'-P energy: -68.501 tors. eta vs tors. theta energy: -129.679 Dist. restrs. and SS energy: 21.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -1654.940914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.940914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.107688 (E_RNA) where: Base-Base interactions energy: -1158.696 where: short stacking energy: -507.292 Base-Backbone interact. energy: -0.591 local terms energy: -534.820691 where: bonds (distance) C4'-P energy: -107.080 bonds (distance) P-C4' energy: -118.093 flat angles C4'-P-C4' energy: -131.906 flat angles P-C4'-P energy: -66.730 tors. eta vs tors. theta energy: -111.012 Dist. restrs. and SS energy: 39.167 (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: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1459.922007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.922007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.860864 (E_RNA) where: Base-Base interactions energy: -1016.594 where: short stacking energy: -414.584 Base-Backbone interact. energy: -2.031 local terms energy: -498.235682 where: bonds (distance) C4'-P energy: -124.542 bonds (distance) P-C4' energy: -111.785 flat angles C4'-P-C4' energy: -106.518 flat angles P-C4'-P energy: -65.865 tors. eta vs tors. theta energy: -89.525 Dist. restrs. and SS energy: 56.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2356.958777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.958777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.169492 (E_RNA) where: Base-Base interactions energy: -1624.437 where: short stacking energy: -712.414 Base-Backbone interact. energy: -4.390 local terms energy: -736.342645 where: bonds (distance) C4'-P energy: -150.300 bonds (distance) P-C4' energy: -141.113 flat angles C4'-P-C4' energy: -163.097 flat angles P-C4'-P energy: -92.883 tors. eta vs tors. theta energy: -188.949 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -2185.883980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.883980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.471323 (E_RNA) where: Base-Base interactions energy: -1471.308 where: short stacking energy: -618.779 Base-Backbone interact. energy: -4.227 local terms energy: -725.936889 where: bonds (distance) C4'-P energy: -134.621 bonds (distance) P-C4' energy: -145.598 flat angles C4'-P-C4' energy: -155.987 flat angles P-C4'-P energy: -113.127 tors. eta vs tors. theta energy: -176.605 Dist. restrs. and SS energy: 15.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -2179.410790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.410790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.050205 (E_RNA) where: Base-Base interactions energy: -1495.945 where: short stacking energy: -621.058 Base-Backbone interact. energy: -5.755 local terms energy: -687.350816 where: bonds (distance) C4'-P energy: -139.887 bonds (distance) P-C4' energy: -138.785 flat angles C4'-P-C4' energy: -141.797 flat angles P-C4'-P energy: -90.591 tors. eta vs tors. theta energy: -176.290 Dist. restrs. and SS energy: 9.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -2009.674261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.674261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.283174 (E_RNA) where: Base-Base interactions energy: -1415.055 where: short stacking energy: -620.207 Base-Backbone interact. energy: -0.499 local terms energy: -619.729131 where: bonds (distance) C4'-P energy: -132.889 bonds (distance) P-C4' energy: -121.947 flat angles C4'-P-C4' energy: -140.430 flat angles P-C4'-P energy: -80.863 tors. eta vs tors. theta energy: -143.599 Dist. restrs. and SS energy: 25.609 (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: 100 Temperature: 1.157143 Total energy: -1891.193915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.193915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.970997 (E_RNA) where: Base-Base interactions energy: -1334.349 where: short stacking energy: -542.169 Base-Backbone interact. energy: 1.544 local terms energy: -577.165967 where: bonds (distance) C4'-P energy: -126.281 bonds (distance) P-C4' energy: -113.429 flat angles C4'-P-C4' energy: -116.641 flat angles P-C4'-P energy: -67.643 tors. eta vs tors. theta energy: -153.172 Dist. restrs. and SS energy: 18.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -1733.979476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.979476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.203577 (E_RNA) where: Base-Base interactions energy: -1182.452 where: short stacking energy: -489.232 Base-Backbone interact. energy: -1.477 local terms energy: -588.275350 where: bonds (distance) C4'-P energy: -115.222 bonds (distance) P-C4' energy: -121.519 flat angles C4'-P-C4' energy: -140.117 flat angles P-C4'-P energy: -78.112 tors. eta vs tors. theta energy: -133.305 Dist. restrs. and SS energy: 38.224 (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: 6 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -1684.356619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.356619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.605877 (E_RNA) where: Base-Base interactions energy: -1196.556 where: short stacking energy: -549.038 Base-Backbone interact. energy: -2.602 local terms energy: -517.447644 where: bonds (distance) C4'-P energy: -118.173 bonds (distance) P-C4' energy: -92.766 flat angles C4'-P-C4' energy: -127.431 flat angles P-C4'-P energy: -56.679 tors. eta vs tors. theta energy: -122.400 Dist. restrs. and SS energy: 32.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1432.853419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.853419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.109760 (E_RNA) where: Base-Base interactions energy: -992.328 where: short stacking energy: -429.354 Base-Backbone interact. energy: -2.951 local terms energy: -505.831310 where: bonds (distance) C4'-P energy: -113.582 bonds (distance) P-C4' energy: -110.707 flat angles C4'-P-C4' energy: -105.586 flat angles P-C4'-P energy: -66.766 tors. eta vs tors. theta energy: -109.190 Dist. restrs. and SS energy: 68.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2310.589192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.589192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.497307 (E_RNA) where: Base-Base interactions energy: -1592.792 where: short stacking energy: -717.919 Base-Backbone interact. energy: -2.721 local terms energy: -731.984101 where: bonds (distance) C4'-P energy: -140.951 bonds (distance) P-C4' energy: -151.534 flat angles C4'-P-C4' energy: -145.367 flat angles P-C4'-P energy: -100.800 tors. eta vs tors. theta energy: -193.332 Dist. restrs. and SS energy: 16.908 (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: 8 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -2212.183595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.183595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.753249 (E_RNA) where: Base-Base interactions energy: -1508.214 where: short stacking energy: -642.553 Base-Backbone interact. energy: -0.902 local terms energy: -717.637555 where: bonds (distance) C4'-P energy: -141.953 bonds (distance) P-C4' energy: -140.910 flat angles C4'-P-C4' energy: -164.646 flat angles P-C4'-P energy: -90.932 tors. eta vs tors. theta energy: -179.197 Dist. restrs. and SS energy: 14.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -2156.786082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.786082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.305868 (E_RNA) where: Base-Base interactions energy: -1505.929 where: short stacking energy: -618.632 Base-Backbone interact. energy: -5.541 local terms energy: -655.835166 where: bonds (distance) C4'-P energy: -129.964 bonds (distance) P-C4' energy: -130.807 flat angles C4'-P-C4' energy: -139.757 flat angles P-C4'-P energy: -91.925 tors. eta vs tors. theta energy: -163.382 Dist. restrs. and SS energy: 10.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -1979.914565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.914565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.219875 (E_RNA) where: Base-Base interactions energy: -1374.946 where: short stacking energy: -605.481 Base-Backbone interact. energy: 1.678 local terms energy: -633.952009 where: bonds (distance) C4'-P energy: -137.854 bonds (distance) P-C4' energy: -115.712 flat angles C4'-P-C4' energy: -164.372 flat angles P-C4'-P energy: -66.514 tors. eta vs tors. theta energy: -149.500 Dist. restrs. and SS energy: 27.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -1920.531887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.531887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.676943 (E_RNA) where: Base-Base interactions energy: -1334.715 where: short stacking energy: -543.988 Base-Backbone interact. energy: -0.336 local terms energy: -609.625927 where: bonds (distance) C4'-P energy: -126.297 bonds (distance) P-C4' energy: -126.454 flat angles C4'-P-C4' energy: -134.464 flat angles P-C4'-P energy: -79.431 tors. eta vs tors. theta energy: -142.980 Dist. restrs. and SS energy: 24.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -1755.293184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.293184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.336514 (E_RNA) where: Base-Base interactions energy: -1207.412 where: short stacking energy: -484.915 Base-Backbone interact. energy: -0.010 local terms energy: -567.914349 where: bonds (distance) C4'-P energy: -116.076 bonds (distance) P-C4' energy: -120.472 flat angles C4'-P-C4' energy: -124.397 flat angles P-C4'-P energy: -78.335 tors. eta vs tors. theta energy: -128.635 Dist. restrs. and SS energy: 20.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -1660.110255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.110255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.817804 (E_RNA) where: Base-Base interactions energy: -1143.128 where: short stacking energy: -512.493 Base-Backbone interact. energy: 1.087 local terms energy: -552.776874 where: bonds (distance) C4'-P energy: -95.132 bonds (distance) P-C4' energy: -135.382 flat angles C4'-P-C4' energy: -125.253 flat angles P-C4'-P energy: -64.227 tors. eta vs tors. theta energy: -132.783 Dist. restrs. and SS energy: 34.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1423.369870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.369870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.321984 (E_RNA) where: Base-Base interactions energy: -998.248 where: short stacking energy: -410.073 Base-Backbone interact. energy: -5.737 local terms energy: -483.336869 where: bonds (distance) C4'-P energy: -109.435 bonds (distance) P-C4' energy: -119.176 flat angles C4'-P-C4' energy: -111.591 flat angles P-C4'-P energy: -62.594 tors. eta vs tors. theta energy: -80.540 Dist. restrs. and SS energy: 63.952 (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: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2343.202988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.202988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.647485 (E_RNA) where: Base-Base interactions energy: -1619.160 where: short stacking energy: -717.147 Base-Backbone interact. energy: -3.741 local terms energy: -732.747113 where: bonds (distance) C4'-P energy: -131.462 bonds (distance) P-C4' energy: -142.265 flat angles C4'-P-C4' energy: -164.062 flat angles P-C4'-P energy: -108.166 tors. eta vs tors. theta energy: -186.792 Dist. restrs. and SS energy: 12.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -2183.448770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.448770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.990470 (E_RNA) where: Base-Base interactions energy: -1510.489 where: short stacking energy: -671.051 Base-Backbone interact. energy: 3.599 local terms energy: -694.100375 where: bonds (distance) C4'-P energy: -135.692 bonds (distance) P-C4' energy: -128.806 flat angles C4'-P-C4' energy: -148.731 flat angles P-C4'-P energy: -98.987 tors. eta vs tors. theta energy: -181.884 Dist. restrs. and SS energy: 17.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -2169.147053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.147053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.340743 (E_RNA) where: Base-Base interactions energy: -1509.516 where: short stacking energy: -616.271 Base-Backbone interact. energy: -5.437 local terms energy: -664.387486 where: bonds (distance) C4'-P energy: -137.019 bonds (distance) P-C4' energy: -133.348 flat angles C4'-P-C4' energy: -140.293 flat angles P-C4'-P energy: -93.720 tors. eta vs tors. theta energy: -160.008 Dist. restrs. and SS energy: 10.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -2028.642833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.642833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.418329 (E_RNA) where: Base-Base interactions energy: -1393.713 where: short stacking energy: -614.623 Base-Backbone interact. energy: 1.439 local terms energy: -658.145098 where: bonds (distance) C4'-P energy: -115.763 bonds (distance) P-C4' energy: -131.705 flat angles C4'-P-C4' energy: -145.230 flat angles P-C4'-P energy: -96.536 tors. eta vs tors. theta energy: -168.910 Dist. restrs. and SS energy: 21.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -1900.642519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.642519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.132649 (E_RNA) where: Base-Base interactions energy: -1288.717 where: short stacking energy: -517.753 Base-Backbone interact. energy: -1.118 local terms energy: -631.298196 where: bonds (distance) C4'-P energy: -128.408 bonds (distance) P-C4' energy: -145.023 flat angles C4'-P-C4' energy: -141.152 flat angles P-C4'-P energy: -74.276 tors. eta vs tors. theta energy: -142.439 Dist. restrs. and SS energy: 20.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -1740.511711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.511711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.815423 (E_RNA) where: Base-Base interactions energy: -1188.231 where: short stacking energy: -482.746 Base-Backbone interact. energy: -3.590 local terms energy: -579.994829 where: bonds (distance) C4'-P energy: -123.946 bonds (distance) P-C4' energy: -119.452 flat angles C4'-P-C4' energy: -141.960 flat angles P-C4'-P energy: -76.051 tors. eta vs tors. theta energy: -118.585 Dist. restrs. and SS energy: 31.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -1740.883379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.883379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.855441 (E_RNA) where: Base-Base interactions energy: -1256.808 where: short stacking energy: -506.634 Base-Backbone interact. energy: -2.563 local terms energy: -509.485171 where: bonds (distance) C4'-P energy: -82.458 bonds (distance) P-C4' energy: -116.486 flat angles C4'-P-C4' energy: -120.155 flat angles P-C4'-P energy: -63.313 tors. eta vs tors. theta energy: -127.072 Dist. restrs. and SS energy: 27.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1474.222060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.222060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.527481 (E_RNA) where: Base-Base interactions energy: -1031.007 where: short stacking energy: -422.728 Base-Backbone interact. energy: 2.572 local terms energy: -499.092072 where: bonds (distance) C4'-P energy: -102.403 bonds (distance) P-C4' energy: -99.370 flat angles C4'-P-C4' energy: -125.308 flat angles P-C4'-P energy: -83.883 tors. eta vs tors. theta energy: -88.129 Dist. restrs. and SS energy: 53.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2373.285737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.285737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.556357 (E_RNA) where: Base-Base interactions energy: -1629.753 where: short stacking energy: -712.052 Base-Backbone interact. energy: -3.338 local terms energy: -748.464916 where: bonds (distance) C4'-P energy: -146.841 bonds (distance) P-C4' energy: -152.538 flat angles C4'-P-C4' energy: -163.082 flat angles P-C4'-P energy: -90.717 tors. eta vs tors. theta energy: -195.286 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -2217.335761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.335761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.428402 (E_RNA) where: Base-Base interactions energy: -1492.045 where: short stacking energy: -628.012 Base-Backbone interact. energy: 3.819 local terms energy: -743.202558 where: bonds (distance) C4'-P energy: -145.504 bonds (distance) P-C4' energy: -153.247 flat angles C4'-P-C4' energy: -157.055 flat angles P-C4'-P energy: -118.018 tors. eta vs tors. theta energy: -169.379 Dist. restrs. and SS energy: 14.093 (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: 2 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -2127.342760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.342760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.693376 (E_RNA) where: Base-Base interactions energy: -1460.876 where: short stacking energy: -625.407 Base-Backbone interact. energy: -2.994 local terms energy: -674.823359 where: bonds (distance) C4'-P energy: -132.755 bonds (distance) P-C4' energy: -138.267 flat angles C4'-P-C4' energy: -143.936 flat angles P-C4'-P energy: -94.808 tors. eta vs tors. theta energy: -165.057 Dist. restrs. and SS energy: 11.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -2027.218576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.218576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.160831 (E_RNA) where: Base-Base interactions energy: -1394.946 where: short stacking energy: -609.302 Base-Backbone interact. energy: -2.806 local terms energy: -652.408952 where: bonds (distance) C4'-P energy: -120.944 bonds (distance) P-C4' energy: -142.178 flat angles C4'-P-C4' energy: -137.344 flat angles P-C4'-P energy: -91.566 tors. eta vs tors. theta energy: -160.377 Dist. restrs. and SS energy: 22.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -1908.093504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.093504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.946023 (E_RNA) where: Base-Base interactions energy: -1344.413 where: short stacking energy: -556.748 Base-Backbone interact. energy: 3.067 local terms energy: -583.600169 where: bonds (distance) C4'-P energy: -124.539 bonds (distance) P-C4' energy: -128.189 flat angles C4'-P-C4' energy: -122.349 flat angles P-C4'-P energy: -79.506 tors. eta vs tors. theta energy: -129.017 Dist. restrs. and SS energy: 16.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -1776.738045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.738045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.878074 (E_RNA) where: Base-Base interactions energy: -1226.684 where: short stacking energy: -476.590 Base-Backbone interact. energy: -1.894 local terms energy: -564.300396 where: bonds (distance) C4'-P energy: -115.274 bonds (distance) P-C4' energy: -120.845 flat angles C4'-P-C4' energy: -135.883 flat angles P-C4'-P energy: -69.150 tors. eta vs tors. theta energy: -123.148 Dist. restrs. and SS energy: 16.140 (S_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: 103 Temperature: 1.285714 Total energy: -1640.750763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.750763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.177739 (E_RNA) where: Base-Base interactions energy: -1095.573 where: short stacking energy: -470.619 Base-Backbone interact. energy: 3.067 local terms energy: -573.672024 where: bonds (distance) C4'-P energy: -105.122 bonds (distance) P-C4' energy: -131.546 flat angles C4'-P-C4' energy: -136.461 flat angles P-C4'-P energy: -74.416 tors. eta vs tors. theta energy: -126.127 Dist. restrs. and SS energy: 25.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1559.056962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.056962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.623290 (E_RNA) where: Base-Base interactions energy: -1060.116 where: short stacking energy: -447.031 Base-Backbone interact. energy: -4.889 local terms energy: -542.618309 where: bonds (distance) C4'-P energy: -110.421 bonds (distance) P-C4' energy: -123.902 flat angles C4'-P-C4' energy: -130.248 flat angles P-C4'-P energy: -66.737 tors. eta vs tors. theta energy: -111.311 Dist. restrs. and SS energy: 48.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2360.870955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.870955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.405280 (E_RNA) where: Base-Base interactions energy: -1650.564 where: short stacking energy: -708.954 Base-Backbone interact. energy: -2.816 local terms energy: -718.025284 where: bonds (distance) C4'-P energy: -132.512 bonds (distance) P-C4' energy: -144.627 flat angles C4'-P-C4' energy: -159.121 flat angles P-C4'-P energy: -95.247 tors. eta vs tors. theta energy: -186.518 Dist. restrs. and SS energy: 10.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -2236.005851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.005851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.702412 (E_RNA) where: Base-Base interactions energy: -1519.412 where: short stacking energy: -663.907 Base-Backbone interact. energy: -3.488 local terms energy: -731.801995 where: bonds (distance) C4'-P energy: -132.681 bonds (distance) P-C4' energy: -157.126 flat angles C4'-P-C4' energy: -162.683 flat angles P-C4'-P energy: -105.846 tors. eta vs tors. theta energy: -173.466 Dist. restrs. and SS energy: 18.697 (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: 2 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -2126.249424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.249424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.413361 (E_RNA) where: Base-Base interactions energy: -1465.220 where: short stacking energy: -629.811 Base-Backbone interact. energy: -2.973 local terms energy: -675.220986 where: bonds (distance) C4'-P energy: -139.105 bonds (distance) P-C4' energy: -123.990 flat angles C4'-P-C4' energy: -142.693 flat angles P-C4'-P energy: -98.267 tors. eta vs tors. theta energy: -171.166 Dist. restrs. and SS energy: 17.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -1995.912928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.912928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.726232 (E_RNA) where: Base-Base interactions energy: -1381.504 where: short stacking energy: -569.373 Base-Backbone interact. energy: -1.977 local terms energy: -630.245216 where: bonds (distance) C4'-P energy: -129.224 bonds (distance) P-C4' energy: -133.648 flat angles C4'-P-C4' energy: -133.604 flat angles P-C4'-P energy: -87.244 tors. eta vs tors. theta energy: -146.525 Dist. restrs. and SS energy: 17.813 (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: 104 Temperature: 1.157143 Total energy: -1923.038548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.038548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.361565 (E_RNA) where: Base-Base interactions energy: -1337.736 where: short stacking energy: -550.226 Base-Backbone interact. energy: 4.555 local terms energy: -613.180683 where: bonds (distance) C4'-P energy: -124.208 bonds (distance) P-C4' energy: -135.564 flat angles C4'-P-C4' energy: -138.698 flat angles P-C4'-P energy: -76.346 tors. eta vs tors. theta energy: -138.364 Dist. restrs. and SS energy: 23.323 (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: 6 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -1679.848934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.848934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.680769 (E_RNA) where: Base-Base interactions energy: -1163.817 where: short stacking energy: -495.535 Base-Backbone interact. energy: -4.143 local terms energy: -535.720415 where: bonds (distance) C4'-P energy: -125.763 bonds (distance) P-C4' energy: -128.985 flat angles C4'-P-C4' energy: -114.606 flat angles P-C4'-P energy: -58.819 tors. eta vs tors. theta energy: -107.546 Dist. restrs. and SS energy: 23.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -1523.012032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.012032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.352890 (E_RNA) where: Base-Base interactions energy: -1078.466 where: short stacking energy: -449.452 Base-Backbone interact. energy: -1.582 local terms energy: -498.304103 where: bonds (distance) C4'-P energy: -117.754 bonds (distance) P-C4' energy: -108.306 flat angles C4'-P-C4' energy: -116.727 flat angles P-C4'-P energy: -58.464 tors. eta vs tors. theta energy: -97.052 Dist. restrs. and SS energy: 55.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1547.285974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.285974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.406845 (E_RNA) where: Base-Base interactions energy: -1106.356 where: short stacking energy: -482.291 Base-Backbone interact. energy: 2.460 local terms energy: -492.510352 where: bonds (distance) C4'-P energy: -78.099 bonds (distance) P-C4' energy: -106.627 flat angles C4'-P-C4' energy: -110.817 flat angles P-C4'-P energy: -74.323 tors. eta vs tors. theta energy: -122.645 Dist. restrs. and SS energy: 49.121 (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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2346.415548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.415548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.594500 (E_RNA) where: Base-Base interactions energy: -1622.581 where: short stacking energy: -687.121 Base-Backbone interact. energy: -1.660 local terms energy: -732.353162 where: bonds (distance) C4'-P energy: -146.613 bonds (distance) P-C4' energy: -141.801 flat angles C4'-P-C4' energy: -166.011 flat angles P-C4'-P energy: -87.958 tors. eta vs tors. theta energy: -189.971 Dist. restrs. and SS energy: 10.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -2228.557018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.557018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.991413 (E_RNA) where: Base-Base interactions energy: -1512.776 where: short stacking energy: -665.887 Base-Backbone interact. energy: 0.107 local terms energy: -739.322643 where: bonds (distance) C4'-P energy: -156.793 bonds (distance) P-C4' energy: -136.615 flat angles C4'-P-C4' energy: -156.476 flat angles P-C4'-P energy: -110.620 tors. eta vs tors. theta energy: -178.819 Dist. restrs. and SS energy: 23.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -2142.260441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.260441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.045202 (E_RNA) where: Base-Base interactions energy: -1474.042 where: short stacking energy: -640.229 Base-Backbone interact. energy: -3.471 local terms energy: -682.532543 where: bonds (distance) C4'-P energy: -135.789 bonds (distance) P-C4' energy: -141.883 flat angles C4'-P-C4' energy: -158.186 flat angles P-C4'-P energy: -91.399 tors. eta vs tors. theta energy: -155.276 Dist. restrs. and SS energy: 17.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -1958.169156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.169156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.149313 (E_RNA) where: Base-Base interactions energy: -1377.092 where: short stacking energy: -587.402 Base-Backbone interact. energy: -4.888 local terms energy: -600.169533 where: bonds (distance) C4'-P energy: -117.202 bonds (distance) P-C4' energy: -134.214 flat angles C4'-P-C4' energy: -127.069 flat angles P-C4'-P energy: -69.538 tors. eta vs tors. theta energy: -152.147 Dist. restrs. and SS energy: 23.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -1926.690691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.690691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.209591 (E_RNA) where: Base-Base interactions energy: -1333.285 where: short stacking energy: -537.813 Base-Backbone interact. energy: 5.080 local terms energy: -610.004113 where: bonds (distance) C4'-P energy: -114.576 bonds (distance) P-C4' energy: -105.436 flat angles C4'-P-C4' energy: -159.908 flat angles P-C4'-P energy: -80.736 tors. eta vs tors. theta energy: -149.349 Dist. restrs. and SS energy: 11.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -1738.656609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.656609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.136489 (E_RNA) where: Base-Base interactions energy: -1187.215 where: short stacking energy: -511.088 Base-Backbone interact. energy: -0.756 local terms energy: -580.165852 where: bonds (distance) C4'-P energy: -133.687 bonds (distance) P-C4' energy: -136.632 flat angles C4'-P-C4' energy: -130.176 flat angles P-C4'-P energy: -63.684 tors. eta vs tors. theta energy: -115.986 Dist. restrs. and SS energy: 29.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -1561.404031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.404031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.931167 (E_RNA) where: Base-Base interactions energy: -1072.742 where: short stacking energy: -450.108 Base-Backbone interact. energy: -7.013 local terms energy: -525.175878 where: bonds (distance) C4'-P energy: -107.499 bonds (distance) P-C4' energy: -103.315 flat angles C4'-P-C4' energy: -117.282 flat angles P-C4'-P energy: -85.687 tors. eta vs tors. theta energy: -111.392 Dist. restrs. and SS energy: 43.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1593.106222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.106222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.785260 (E_RNA) where: Base-Base interactions energy: -1096.051 where: short stacking energy: -449.975 Base-Backbone interact. energy: 0.493 local terms energy: -525.228097 where: bonds (distance) C4'-P energy: -128.029 bonds (distance) P-C4' energy: -107.460 flat angles C4'-P-C4' energy: -115.347 flat angles P-C4'-P energy: -65.138 tors. eta vs tors. theta energy: -109.254 Dist. restrs. and SS energy: 27.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2385.494580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.494580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.359787 (E_RNA) where: Base-Base interactions energy: -1648.027 where: short stacking energy: -699.117 Base-Backbone interact. energy: 0.350 local terms energy: -745.682551 where: bonds (distance) C4'-P energy: -150.855 bonds (distance) P-C4' energy: -140.539 flat angles C4'-P-C4' energy: -165.098 flat angles P-C4'-P energy: -101.164 tors. eta vs tors. theta energy: -188.027 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -2228.676363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.676363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.573060 (E_RNA) where: Base-Base interactions energy: -1537.527 where: short stacking energy: -685.832 Base-Backbone interact. energy: -1.266 local terms energy: -710.779953 where: bonds (distance) C4'-P energy: -142.449 bonds (distance) P-C4' energy: -138.376 flat angles C4'-P-C4' energy: -163.063 flat angles P-C4'-P energy: -88.126 tors. eta vs tors. theta energy: -178.766 Dist. restrs. and SS energy: 20.897 (S_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: 106 Temperature: 1.028571 Total energy: -2145.169104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.169104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.707512 (E_RNA) where: Base-Base interactions energy: -1489.666 where: short stacking energy: -654.707 Base-Backbone interact. energy: -3.015 local terms energy: -668.026950 where: bonds (distance) C4'-P energy: -141.132 bonds (distance) P-C4' energy: -125.197 flat angles C4'-P-C4' energy: -153.399 flat angles P-C4'-P energy: -76.867 tors. eta vs tors. theta energy: -171.432 Dist. restrs. and SS energy: 15.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -2003.657738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.657738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.121620 (E_RNA) where: Base-Base interactions energy: -1373.762 where: short stacking energy: -601.293 Base-Backbone interact. energy: -2.149 local terms energy: -648.210743 where: bonds (distance) C4'-P energy: -141.366 bonds (distance) P-C4' energy: -138.766 flat angles C4'-P-C4' energy: -151.293 flat angles P-C4'-P energy: -67.510 tors. eta vs tors. theta energy: -149.275 Dist. restrs. and SS energy: 20.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -1950.995255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.995255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.721646 (E_RNA) where: Base-Base interactions energy: -1348.722 where: short stacking energy: -570.149 Base-Backbone interact. energy: 4.002 local terms energy: -622.001852 where: bonds (distance) C4'-P energy: -120.317 bonds (distance) P-C4' energy: -138.006 flat angles C4'-P-C4' energy: -138.303 flat angles P-C4'-P energy: -75.594 tors. eta vs tors. theta energy: -149.782 Dist. restrs. and SS energy: 15.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -1739.210304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.210304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.687866 (E_RNA) where: Base-Base interactions energy: -1199.952 where: short stacking energy: -505.636 Base-Backbone interact. energy: -2.911 local terms energy: -553.824730 where: bonds (distance) C4'-P energy: -120.794 bonds (distance) P-C4' energy: -119.167 flat angles C4'-P-C4' energy: -110.363 flat angles P-C4'-P energy: -65.240 tors. eta vs tors. theta energy: -138.260 Dist. restrs. and SS energy: 17.478 (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: 106 Temperature: 1.285714 Total energy: -1713.353759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.353759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.431408 (E_RNA) where: Base-Base interactions energy: -1197.433 where: short stacking energy: -510.427 Base-Backbone interact. energy: -2.095 local terms energy: -544.903295 where: bonds (distance) C4'-P energy: -114.115 bonds (distance) P-C4' energy: -117.324 flat angles C4'-P-C4' energy: -120.974 flat angles P-C4'-P energy: -71.645 tors. eta vs tors. theta energy: -120.846 Dist. restrs. and SS energy: 31.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1552.895147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.895147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.694199 (E_RNA) where: Base-Base interactions energy: -1098.466 where: short stacking energy: -461.201 Base-Backbone interact. energy: -1.292 local terms energy: -499.936089 where: bonds (distance) C4'-P energy: -116.519 bonds (distance) P-C4' energy: -96.449 flat angles C4'-P-C4' energy: -122.540 flat angles P-C4'-P energy: -55.911 tors. eta vs tors. theta energy: -108.518 Dist. restrs. and SS energy: 46.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2391.699107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.699107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.253501 (E_RNA) where: Base-Base interactions energy: -1658.720 where: short stacking energy: -687.368 Base-Backbone interact. energy: -3.283 local terms energy: -736.250137 where: bonds (distance) C4'-P energy: -139.254 bonds (distance) P-C4' energy: -164.328 flat angles C4'-P-C4' energy: -149.073 flat angles P-C4'-P energy: -97.065 tors. eta vs tors. theta energy: -186.529 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -2232.584171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.584171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.102072 (E_RNA) where: Base-Base interactions energy: -1526.936 where: short stacking energy: -648.270 Base-Backbone interact. energy: -3.251 local terms energy: -716.914310 where: bonds (distance) C4'-P energy: -150.698 bonds (distance) P-C4' energy: -154.305 flat angles C4'-P-C4' energy: -159.569 flat angles P-C4'-P energy: -77.089 tors. eta vs tors. theta energy: -175.254 Dist. restrs. and SS energy: 14.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -2105.533023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.533023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.886442 (E_RNA) where: Base-Base interactions energy: -1464.624 where: short stacking energy: -625.894 Base-Backbone interact. energy: -2.129 local terms energy: -660.133070 where: bonds (distance) C4'-P energy: -123.962 bonds (distance) P-C4' energy: -131.510 flat angles C4'-P-C4' energy: -159.107 flat angles P-C4'-P energy: -93.709 tors. eta vs tors. theta energy: -151.844 Dist. restrs. and SS energy: 21.353 (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: 4 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -2020.855892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.855892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.143486 (E_RNA) where: Base-Base interactions energy: -1412.207 where: short stacking energy: -584.691 Base-Backbone interact. energy: -1.400 local terms energy: -624.537194 where: bonds (distance) C4'-P energy: -130.948 bonds (distance) P-C4' energy: -120.101 flat angles C4'-P-C4' energy: -146.122 flat angles P-C4'-P energy: -76.935 tors. eta vs tors. theta energy: -150.430 Dist. restrs. and SS energy: 17.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -1927.665638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.665638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.343134 (E_RNA) where: Base-Base interactions energy: -1302.686 where: short stacking energy: -545.982 Base-Backbone interact. energy: -1.911 local terms energy: -642.746020 where: bonds (distance) C4'-P energy: -140.616 bonds (distance) P-C4' energy: -133.289 flat angles C4'-P-C4' energy: -144.413 flat angles P-C4'-P energy: -79.347 tors. eta vs tors. theta energy: -145.081 Dist. restrs. and SS energy: 19.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -1781.533732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.533732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.354132 (E_RNA) where: Base-Base interactions energy: -1263.612 where: short stacking energy: -510.713 Base-Backbone interact. energy: 1.559 local terms energy: -544.301291 where: bonds (distance) C4'-P energy: -106.455 bonds (distance) P-C4' energy: -113.943 flat angles C4'-P-C4' energy: -130.640 flat angles P-C4'-P energy: -64.185 tors. eta vs tors. theta energy: -129.078 Dist. restrs. and SS energy: 24.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -1695.571715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.571715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.617523 (E_RNA) where: Base-Base interactions energy: -1179.693 where: short stacking energy: -477.205 Base-Backbone interact. energy: -2.352 local terms energy: -538.572051 where: bonds (distance) C4'-P energy: -118.706 bonds (distance) P-C4' energy: -112.319 flat angles C4'-P-C4' energy: -118.527 flat angles P-C4'-P energy: -73.590 tors. eta vs tors. theta energy: -115.430 Dist. restrs. and SS energy: 25.046 (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: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1471.712485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.712485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.418227 (E_RNA) where: Base-Base interactions energy: -1034.181 where: short stacking energy: -451.102 Base-Backbone interact. energy: -2.016 local terms energy: -494.221265 where: bonds (distance) C4'-P energy: -112.977 bonds (distance) P-C4' energy: -107.883 flat angles C4'-P-C4' energy: -122.531 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -109.458 Dist. restrs. and SS energy: 58.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2383.488451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.488451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.672632 (E_RNA) where: Base-Base interactions energy: -1657.090 where: short stacking energy: -694.206 Base-Backbone interact. energy: -3.313 local terms energy: -730.269826 where: bonds (distance) C4'-P energy: -143.435 bonds (distance) P-C4' energy: -148.201 flat angles C4'-P-C4' energy: -162.250 flat angles P-C4'-P energy: -95.703 tors. eta vs tors. theta energy: -180.681 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -2193.068608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.068608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.378143 (E_RNA) where: Base-Base interactions energy: -1522.243 where: short stacking energy: -665.180 Base-Backbone interact. energy: -1.058 local terms energy: -689.076419 where: bonds (distance) C4'-P energy: -143.458 bonds (distance) P-C4' energy: -152.383 flat angles C4'-P-C4' energy: -137.378 flat angles P-C4'-P energy: -88.103 tors. eta vs tors. theta energy: -167.756 Dist. restrs. and SS energy: 19.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -2140.523949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.523949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.006720 (E_RNA) where: Base-Base interactions energy: -1467.568 where: short stacking energy: -633.188 Base-Backbone interact. energy: -2.508 local terms energy: -689.930038 where: bonds (distance) C4'-P energy: -132.174 bonds (distance) P-C4' energy: -138.940 flat angles C4'-P-C4' energy: -158.700 flat angles P-C4'-P energy: -97.154 tors. eta vs tors. theta energy: -162.963 Dist. restrs. and SS energy: 19.483 (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: 4 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -2019.627312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.627312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.672128 (E_RNA) where: Base-Base interactions energy: -1413.652 where: short stacking energy: -596.835 Base-Backbone interact. energy: -1.282 local terms energy: -619.737442 where: bonds (distance) C4'-P energy: -123.195 bonds (distance) P-C4' energy: -114.030 flat angles C4'-P-C4' energy: -143.660 flat angles P-C4'-P energy: -87.239 tors. eta vs tors. theta energy: -151.614 Dist. restrs. and SS energy: 15.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -1936.762907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.762907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.435034 (E_RNA) where: Base-Base interactions energy: -1348.416 where: short stacking energy: -563.160 Base-Backbone interact. energy: -2.537 local terms energy: -602.481938 where: bonds (distance) C4'-P energy: -115.984 bonds (distance) P-C4' energy: -116.207 flat angles C4'-P-C4' energy: -129.277 flat angles P-C4'-P energy: -84.389 tors. eta vs tors. theta energy: -156.626 Dist. restrs. and SS energy: 16.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -1776.931973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.931973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.403981 (E_RNA) where: Base-Base interactions energy: -1249.182 where: short stacking energy: -531.301 Base-Backbone interact. energy: -1.466 local terms energy: -549.756502 where: bonds (distance) C4'-P energy: -117.196 bonds (distance) P-C4' energy: -114.037 flat angles C4'-P-C4' energy: -131.310 flat angles P-C4'-P energy: -56.428 tors. eta vs tors. theta energy: -130.784 Dist. restrs. and SS energy: 23.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -1734.568747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.568747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.589221 (E_RNA) where: Base-Base interactions energy: -1194.876 where: short stacking energy: -513.606 Base-Backbone interact. energy: -2.047 local terms energy: -565.666851 where: bonds (distance) C4'-P energy: -98.036 bonds (distance) P-C4' energy: -139.943 flat angles C4'-P-C4' energy: -125.818 flat angles P-C4'-P energy: -80.541 tors. eta vs tors. theta energy: -121.328 Dist. restrs. and SS energy: 28.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1511.763718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.763718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.877206 (E_RNA) where: Base-Base interactions energy: -1065.886 where: short stacking energy: -452.862 Base-Backbone interact. energy: 3.754 local terms energy: -511.745037 where: bonds (distance) C4'-P energy: -98.601 bonds (distance) P-C4' energy: -136.095 flat angles C4'-P-C4' energy: -114.146 flat angles P-C4'-P energy: -61.511 tors. eta vs tors. theta energy: -101.392 Dist. restrs. and SS energy: 62.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2409.509289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.509289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.750308 (E_RNA) where: Base-Base interactions energy: -1670.665 where: short stacking energy: -717.728 Base-Backbone interact. energy: -3.406 local terms energy: -742.679068 where: bonds (distance) C4'-P energy: -143.721 bonds (distance) P-C4' energy: -156.096 flat angles C4'-P-C4' energy: -156.625 flat angles P-C4'-P energy: -95.791 tors. eta vs tors. theta energy: -190.446 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -2243.791062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.791062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.336626 (E_RNA) where: Base-Base interactions energy: -1542.115 where: short stacking energy: -694.647 Base-Backbone interact. energy: -1.214 local terms energy: -721.007665 where: bonds (distance) C4'-P energy: -135.532 bonds (distance) P-C4' energy: -143.158 flat angles C4'-P-C4' energy: -162.142 flat angles P-C4'-P energy: -97.925 tors. eta vs tors. theta energy: -182.251 Dist. restrs. and SS energy: 20.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -2114.233575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.233575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.433679 (E_RNA) where: Base-Base interactions energy: -1443.933 where: short stacking energy: -630.901 Base-Backbone interact. energy: -2.088 local terms energy: -686.412961 where: bonds (distance) C4'-P energy: -136.267 bonds (distance) P-C4' energy: -131.953 flat angles C4'-P-C4' energy: -154.353 flat angles P-C4'-P energy: -94.893 tors. eta vs tors. theta energy: -168.947 Dist. restrs. and SS energy: 18.200 (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: 4 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -2016.178861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.178861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.807193 (E_RNA) where: Base-Base interactions energy: -1390.683 where: short stacking energy: -596.084 Base-Backbone interact. energy: -4.725 local terms energy: -633.399858 where: bonds (distance) C4'-P energy: -120.245 bonds (distance) P-C4' energy: -132.904 flat angles C4'-P-C4' energy: -142.119 flat angles P-C4'-P energy: -90.513 tors. eta vs tors. theta energy: -147.619 Dist. restrs. and SS energy: 12.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -1959.947144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.947144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.013967 (E_RNA) where: Base-Base interactions energy: -1372.783 where: short stacking energy: -568.316 Base-Backbone interact. energy: -3.821 local terms energy: -590.410121 where: bonds (distance) C4'-P energy: -112.762 bonds (distance) P-C4' energy: -109.892 flat angles C4'-P-C4' energy: -149.556 flat angles P-C4'-P energy: -77.827 tors. eta vs tors. theta energy: -140.374 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -1734.431844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.431844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.012667 (E_RNA) where: Base-Base interactions energy: -1211.762 where: short stacking energy: -489.225 Base-Backbone interact. energy: -1.129 local terms energy: -543.121067 where: bonds (distance) C4'-P energy: -116.336 bonds (distance) P-C4' energy: -119.272 flat angles C4'-P-C4' energy: -122.598 flat angles P-C4'-P energy: -75.249 tors. eta vs tors. theta energy: -109.666 Dist. restrs. and SS energy: 21.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -1690.410202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.410202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.861612 (E_RNA) where: Base-Base interactions energy: -1201.529 where: short stacking energy: -479.005 Base-Backbone interact. energy: 4.001 local terms energy: -521.333890 where: bonds (distance) C4'-P energy: -111.119 bonds (distance) P-C4' energy: -121.021 flat angles C4'-P-C4' energy: -108.970 flat angles P-C4'-P energy: -73.885 tors. eta vs tors. theta energy: -106.339 Dist. restrs. and SS energy: 28.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1467.076200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.076200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.966981 (E_RNA) where: Base-Base interactions energy: -1043.442 where: short stacking energy: -440.168 Base-Backbone interact. energy: -1.567 local terms energy: -478.958075 where: bonds (distance) C4'-P energy: -119.746 bonds (distance) P-C4' energy: -121.742 flat angles C4'-P-C4' energy: -103.096 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -92.759 Dist. restrs. and SS energy: 56.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2387.103170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.103170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.385663 (E_RNA) where: Base-Base interactions energy: -1665.544 where: short stacking energy: -698.574 Base-Backbone interact. energy: -2.334 local terms energy: -726.506882 where: bonds (distance) C4'-P energy: -139.080 bonds (distance) P-C4' energy: -163.617 flat angles C4'-P-C4' energy: -156.775 flat angles P-C4'-P energy: -85.176 tors. eta vs tors. theta energy: -181.859 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -2272.089703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.089703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.849808 (E_RNA) where: Base-Base interactions energy: -1562.379 where: short stacking energy: -675.021 Base-Backbone interact. energy: -3.609 local terms energy: -718.861921 where: bonds (distance) C4'-P energy: -136.198 bonds (distance) P-C4' energy: -143.694 flat angles C4'-P-C4' energy: -152.555 flat angles P-C4'-P energy: -97.573 tors. eta vs tors. theta energy: -188.841 Dist. restrs. and SS energy: 12.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -2144.425630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.425630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.135686 (E_RNA) where: Base-Base interactions energy: -1483.222 where: short stacking energy: -629.302 Base-Backbone interact. energy: -3.029 local terms energy: -677.884518 where: bonds (distance) C4'-P energy: -134.140 bonds (distance) P-C4' energy: -135.354 flat angles C4'-P-C4' energy: -150.436 flat angles P-C4'-P energy: -92.169 tors. eta vs tors. theta energy: -165.785 Dist. restrs. and SS energy: 19.710 (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: 4 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -1973.532753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.532753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.148147 (E_RNA) where: Base-Base interactions energy: -1354.687 where: short stacking energy: -579.521 Base-Backbone interact. energy: 1.422 local terms energy: -634.883077 where: bonds (distance) C4'-P energy: -128.287 bonds (distance) P-C4' energy: -128.827 flat angles C4'-P-C4' energy: -155.728 flat angles P-C4'-P energy: -71.206 tors. eta vs tors. theta energy: -150.835 Dist. restrs. and SS energy: 14.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -1956.909171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.909171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.291332 (E_RNA) where: Base-Base interactions energy: -1356.482 where: short stacking energy: -538.824 Base-Backbone interact. energy: 0.970 local terms energy: -613.778915 where: bonds (distance) C4'-P energy: -127.903 bonds (distance) P-C4' energy: -115.424 flat angles C4'-P-C4' energy: -131.522 flat angles P-C4'-P energy: -88.107 tors. eta vs tors. theta energy: -150.823 Dist. restrs. and SS energy: 12.382 (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: 7 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -1764.567906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.567906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.973152 (E_RNA) where: Base-Base interactions energy: -1210.080 where: short stacking energy: -496.394 Base-Backbone interact. energy: 0.491 local terms energy: -581.383857 where: bonds (distance) C4'-P energy: -105.216 bonds (distance) P-C4' energy: -131.463 flat angles C4'-P-C4' energy: -126.094 flat angles P-C4'-P energy: -83.171 tors. eta vs tors. theta energy: -135.439 Dist. restrs. and SS energy: 26.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -1664.251065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.251065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.723956 (E_RNA) where: Base-Base interactions energy: -1133.865 where: short stacking energy: -460.828 Base-Backbone interact. energy: -1.939 local terms energy: -555.919826 where: bonds (distance) C4'-P energy: -124.714 bonds (distance) P-C4' energy: -135.114 flat angles C4'-P-C4' energy: -111.297 flat angles P-C4'-P energy: -75.533 tors. eta vs tors. theta energy: -109.262 Dist. restrs. and SS energy: 27.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1446.078257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.078257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.455411 (E_RNA) where: Base-Base interactions energy: -1008.974 where: short stacking energy: -402.070 Base-Backbone interact. energy: -1.528 local terms energy: -494.953281 where: bonds (distance) C4'-P energy: -107.318 bonds (distance) P-C4' energy: -129.780 flat angles C4'-P-C4' energy: -122.354 flat angles P-C4'-P energy: -42.955 tors. eta vs tors. theta energy: -92.546 Dist. restrs. and SS energy: 59.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2383.334267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.334267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.081989 (E_RNA) where: Base-Base interactions energy: -1673.946 where: short stacking energy: -686.364 Base-Backbone interact. energy: -0.535 local terms energy: -714.601296 where: bonds (distance) C4'-P energy: -143.302 bonds (distance) P-C4' energy: -139.030 flat angles C4'-P-C4' energy: -156.561 flat angles P-C4'-P energy: -89.949 tors. eta vs tors. theta energy: -185.760 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -2246.904383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.904383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.202124 (E_RNA) where: Base-Base interactions energy: -1521.227 where: short stacking energy: -661.274 Base-Backbone interact. energy: -2.854 local terms energy: -740.121591 where: bonds (distance) C4'-P energy: -155.724 bonds (distance) P-C4' energy: -139.286 flat angles C4'-P-C4' energy: -161.144 flat angles P-C4'-P energy: -105.175 tors. eta vs tors. theta energy: -178.794 Dist. restrs. and SS energy: 17.298 (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: 2 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -2129.150596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.150596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.127910 (E_RNA) where: Base-Base interactions energy: -1470.541 where: short stacking energy: -623.418 Base-Backbone interact. energy: -1.603 local terms energy: -673.984215 where: bonds (distance) C4'-P energy: -150.251 bonds (distance) P-C4' energy: -129.345 flat angles C4'-P-C4' energy: -143.677 flat angles P-C4'-P energy: -90.444 tors. eta vs tors. theta energy: -160.267 Dist. restrs. and SS energy: 16.977 (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: 4 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -2000.737536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.737536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.156168 (E_RNA) where: Base-Base interactions energy: -1381.328 where: short stacking energy: -616.875 Base-Backbone interact. energy: -3.977 local terms energy: -630.850479 where: bonds (distance) C4'-P energy: -125.512 bonds (distance) P-C4' energy: -135.124 flat angles C4'-P-C4' energy: -136.154 flat angles P-C4'-P energy: -70.129 tors. eta vs tors. theta energy: -163.931 Dist. restrs. and SS energy: 15.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -1956.749438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.749438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.845365 (E_RNA) where: Base-Base interactions energy: -1360.542 where: short stacking energy: -551.704 Base-Backbone interact. energy: -3.750 local terms energy: -607.553580 where: bonds (distance) C4'-P energy: -120.266 bonds (distance) P-C4' energy: -121.165 flat angles C4'-P-C4' energy: -139.732 flat angles P-C4'-P energy: -77.059 tors. eta vs tors. theta energy: -149.331 Dist. restrs. and SS energy: 15.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -1771.620493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.620493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.514339 (E_RNA) where: Base-Base interactions energy: -1208.328 where: short stacking energy: -503.681 Base-Backbone interact. energy: -3.148 local terms energy: -584.038654 where: bonds (distance) C4'-P energy: -109.612 bonds (distance) P-C4' energy: -116.253 flat angles C4'-P-C4' energy: -137.866 flat angles P-C4'-P energy: -92.069 tors. eta vs tors. theta energy: -128.239 Dist. restrs. and SS energy: 23.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -1635.510298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.510298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.250336 (E_RNA) where: Base-Base interactions energy: -1136.031 where: short stacking energy: -486.946 Base-Backbone interact. energy: -0.438 local terms energy: -540.780894 where: bonds (distance) C4'-P energy: -96.627 bonds (distance) P-C4' energy: -132.955 flat angles C4'-P-C4' energy: -126.128 flat angles P-C4'-P energy: -75.082 tors. eta vs tors. theta energy: -109.988 Dist. restrs. and SS energy: 41.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1521.279194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.279194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.094642 (E_RNA) where: Base-Base interactions energy: -1040.897 where: short stacking energy: -451.462 Base-Backbone interact. energy: 8.746 local terms energy: -549.943262 where: bonds (distance) C4'-P energy: -126.957 bonds (distance) P-C4' energy: -115.720 flat angles C4'-P-C4' energy: -123.475 flat angles P-C4'-P energy: -76.398 tors. eta vs tors. theta energy: -107.393 Dist. restrs. and SS energy: 60.815 (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: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2387.933772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.933772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.494324 (E_RNA) where: Base-Base interactions energy: -1647.665 where: short stacking energy: -698.799 Base-Backbone interact. energy: -1.739 local terms energy: -746.091159 where: bonds (distance) C4'-P energy: -148.959 bonds (distance) P-C4' energy: -140.494 flat angles C4'-P-C4' energy: -169.340 flat angles P-C4'-P energy: -95.248 tors. eta vs tors. theta energy: -192.050 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -2208.552398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.552398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.825635 (E_RNA) where: Base-Base interactions energy: -1509.252 where: short stacking energy: -648.409 Base-Backbone interact. energy: -2.136 local terms energy: -710.437478 where: bonds (distance) C4'-P energy: -137.374 bonds (distance) P-C4' energy: -142.603 flat angles C4'-P-C4' energy: -143.019 flat angles P-C4'-P energy: -108.261 tors. eta vs tors. theta energy: -179.180 Dist. restrs. and SS energy: 13.273 (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: 2 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -2060.822623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.822623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.710498 (E_RNA) where: Base-Base interactions energy: -1411.756 where: short stacking energy: -608.209 Base-Backbone interact. energy: -2.517 local terms energy: -664.437998 where: bonds (distance) C4'-P energy: -140.863 bonds (distance) P-C4' energy: -137.709 flat angles C4'-P-C4' energy: -148.965 flat angles P-C4'-P energy: -85.214 tors. eta vs tors. theta energy: -151.686 Dist. restrs. and SS energy: 17.888 (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: 4 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -2012.483348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.483348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.130096 (E_RNA) where: Base-Base interactions energy: -1379.937 where: short stacking energy: -590.476 Base-Backbone interact. energy: -4.574 local terms energy: -643.619140 where: bonds (distance) C4'-P energy: -110.788 bonds (distance) P-C4' energy: -151.935 flat angles C4'-P-C4' energy: -147.447 flat angles P-C4'-P energy: -80.198 tors. eta vs tors. theta energy: -153.252 Dist. restrs. and SS energy: 15.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -1951.183136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.183136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.499537 (E_RNA) where: Base-Base interactions energy: -1364.842 where: short stacking energy: -589.576 Base-Backbone interact. energy: 0.848 local terms energy: -604.506119 where: bonds (distance) C4'-P energy: -105.111 bonds (distance) P-C4' energy: -135.887 flat angles C4'-P-C4' energy: -138.401 flat angles P-C4'-P energy: -83.631 tors. eta vs tors. theta energy: -141.477 Dist. restrs. and SS energy: 17.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -1792.023015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.023015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.224264 (E_RNA) where: Base-Base interactions energy: -1236.907 where: short stacking energy: -576.638 Base-Backbone interact. energy: -0.591 local terms energy: -596.725899 where: bonds (distance) C4'-P energy: -123.110 bonds (distance) P-C4' energy: -129.539 flat angles C4'-P-C4' energy: -128.386 flat angles P-C4'-P energy: -73.340 tors. eta vs tors. theta energy: -142.351 Dist. restrs. and SS energy: 42.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -1641.899296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.899296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.069971 (E_RNA) where: Base-Base interactions energy: -1138.803 where: short stacking energy: -465.222 Base-Backbone interact. energy: -1.713 local terms energy: -527.553307 where: bonds (distance) C4'-P energy: -110.652 bonds (distance) P-C4' energy: -128.537 flat angles C4'-P-C4' energy: -104.810 flat angles P-C4'-P energy: -73.758 tors. eta vs tors. theta energy: -109.797 Dist. restrs. and SS energy: 26.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1512.942730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.942730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.358471 (E_RNA) where: Base-Base interactions energy: -1048.726 where: short stacking energy: -459.776 Base-Backbone interact. energy: -2.896 local terms energy: -501.735958 where: bonds (distance) C4'-P energy: -96.998 bonds (distance) P-C4' energy: -108.954 flat angles C4'-P-C4' energy: -110.114 flat angles P-C4'-P energy: -71.734 tors. eta vs tors. theta energy: -113.936 Dist. restrs. and SS energy: 40.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2431.652840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.652840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.597296 (E_RNA) where: Base-Base interactions energy: -1689.129 where: short stacking energy: -722.815 Base-Backbone interact. energy: -4.407 local terms energy: -746.061557 where: bonds (distance) C4'-P energy: -152.133 bonds (distance) P-C4' energy: -149.978 flat angles C4'-P-C4' energy: -153.987 flat angles P-C4'-P energy: -91.780 tors. eta vs tors. theta energy: -198.183 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: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -2233.492037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.492037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.252229 (E_RNA) where: Base-Base interactions energy: -1523.153 where: short stacking energy: -636.475 Base-Backbone interact. energy: -1.016 local terms energy: -722.082430 where: bonds (distance) C4'-P energy: -134.304 bonds (distance) P-C4' energy: -162.953 flat angles C4'-P-C4' energy: -147.026 flat angles P-C4'-P energy: -101.158 tors. eta vs tors. theta energy: -176.643 Dist. restrs. and SS energy: 12.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -2102.801828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.801828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.557310 (E_RNA) where: Base-Base interactions energy: -1414.235 where: short stacking energy: -604.844 Base-Backbone interact. energy: -3.781 local terms energy: -702.541156 where: bonds (distance) C4'-P energy: -136.562 bonds (distance) P-C4' energy: -134.544 flat angles C4'-P-C4' energy: -159.956 flat angles P-C4'-P energy: -97.343 tors. eta vs tors. theta energy: -174.137 Dist. restrs. and SS energy: 17.755 (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: 4 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -1981.572772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.572772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.930368 (E_RNA) where: Base-Base interactions energy: -1365.102 where: short stacking energy: -585.518 Base-Backbone interact. energy: 0.719 local terms energy: -630.547978 where: bonds (distance) C4'-P energy: -108.170 bonds (distance) P-C4' energy: -142.149 flat angles C4'-P-C4' energy: -147.713 flat angles P-C4'-P energy: -81.296 tors. eta vs tors. theta energy: -151.220 Dist. restrs. and SS energy: 13.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -1892.917748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.917748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.591270 (E_RNA) where: Base-Base interactions energy: -1346.854 where: short stacking energy: -570.563 Base-Backbone interact. energy: 3.108 local terms energy: -561.845193 where: bonds (distance) C4'-P energy: -115.488 bonds (distance) P-C4' energy: -111.240 flat angles C4'-P-C4' energy: -114.032 flat angles P-C4'-P energy: -87.354 tors. eta vs tors. theta energy: -133.731 Dist. restrs. and SS energy: 12.674 (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: 7 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -1836.784731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.784731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.543172 (E_RNA) where: Base-Base interactions energy: -1238.061 where: short stacking energy: -538.653 Base-Backbone interact. energy: -0.045 local terms energy: -616.437262 where: bonds (distance) C4'-P energy: -130.486 bonds (distance) P-C4' energy: -123.684 flat angles C4'-P-C4' energy: -124.857 flat angles P-C4'-P energy: -79.829 tors. eta vs tors. theta energy: -157.581 Dist. restrs. and SS energy: 17.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -1629.240712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.240712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.328690 (E_RNA) where: Base-Base interactions energy: -1140.109 where: short stacking energy: -488.414 Base-Backbone interact. energy: 3.620 local terms energy: -530.839805 where: bonds (distance) C4'-P energy: -103.619 bonds (distance) P-C4' energy: -132.576 flat angles C4'-P-C4' energy: -113.070 flat angles P-C4'-P energy: -73.012 tors. eta vs tors. theta energy: -108.562 Dist. restrs. and SS energy: 38.088 (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: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1500.699795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.699795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.865534 (E_RNA) where: Base-Base interactions energy: -1021.012 where: short stacking energy: -450.208 Base-Backbone interact. energy: 2.167 local terms energy: -528.020325 where: bonds (distance) C4'-P energy: -110.083 bonds (distance) P-C4' energy: -105.473 flat angles C4'-P-C4' energy: -128.731 flat angles P-C4'-P energy: -70.063 tors. eta vs tors. theta energy: -113.671 Dist. restrs. and SS energy: 46.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2413.833814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.833814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.980495 (E_RNA) where: Base-Base interactions energy: -1682.699 where: short stacking energy: -713.270 Base-Backbone interact. energy: -0.874 local terms energy: -733.407921 where: bonds (distance) C4'-P energy: -153.088 bonds (distance) P-C4' energy: -145.764 flat angles C4'-P-C4' energy: -149.387 flat angles P-C4'-P energy: -93.880 tors. eta vs tors. theta energy: -191.288 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: 114 Temperature: 0.964286 Total energy: -2208.541508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.541508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.296678 (E_RNA) where: Base-Base interactions energy: -1510.484 where: short stacking energy: -652.050 Base-Backbone interact. energy: -2.094 local terms energy: -706.718524 where: bonds (distance) C4'-P energy: -128.783 bonds (distance) P-C4' energy: -143.810 flat angles C4'-P-C4' energy: -152.181 flat angles P-C4'-P energy: -106.549 tors. eta vs tors. theta energy: -175.396 Dist. restrs. and SS energy: 10.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -2121.626125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.626125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.611919 (E_RNA) where: Base-Base interactions energy: -1472.168 where: short stacking energy: -639.475 Base-Backbone interact. energy: -5.605 local terms energy: -660.839542 where: bonds (distance) C4'-P energy: -135.728 bonds (distance) P-C4' energy: -122.576 flat angles C4'-P-C4' energy: -154.570 flat angles P-C4'-P energy: -82.803 tors. eta vs tors. theta energy: -165.163 Dist. restrs. and SS energy: 16.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -1975.925208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.925208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.839668 (E_RNA) where: Base-Base interactions energy: -1364.724 where: short stacking energy: -561.990 Base-Backbone interact. energy: -2.823 local terms energy: -629.292417 where: bonds (distance) C4'-P energy: -131.552 bonds (distance) P-C4' energy: -129.793 flat angles C4'-P-C4' energy: -140.034 flat angles P-C4'-P energy: -90.844 tors. eta vs tors. theta energy: -137.068 Dist. restrs. and SS energy: 20.914 (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: 3 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -1929.534301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.534301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.559751 (E_RNA) where: Base-Base interactions energy: -1331.436 where: short stacking energy: -566.600 Base-Backbone interact. energy: -1.321 local terms energy: -611.803562 where: bonds (distance) C4'-P energy: -119.169 bonds (distance) P-C4' energy: -139.335 flat angles C4'-P-C4' energy: -148.530 flat angles P-C4'-P energy: -74.702 tors. eta vs tors. theta energy: -130.068 Dist. restrs. and SS energy: 15.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -1851.825112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.825112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.112562 (E_RNA) where: Base-Base interactions energy: -1243.169 where: short stacking energy: -521.458 Base-Backbone interact. energy: -1.879 local terms energy: -629.064917 where: bonds (distance) C4'-P energy: -125.961 bonds (distance) P-C4' energy: -118.476 flat angles C4'-P-C4' energy: -142.950 flat angles P-C4'-P energy: -92.087 tors. eta vs tors. theta energy: -149.592 Dist. restrs. and SS energy: 22.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -1686.066686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.066686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.036186 (E_RNA) where: Base-Base interactions energy: -1203.494 where: short stacking energy: -483.528 Base-Backbone interact. energy: 0.289 local terms energy: -523.830746 where: bonds (distance) C4'-P energy: -114.345 bonds (distance) P-C4' energy: -106.362 flat angles C4'-P-C4' energy: -118.080 flat angles P-C4'-P energy: -80.783 tors. eta vs tors. theta energy: -104.261 Dist. restrs. and SS energy: 40.970 (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: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1530.032002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.032002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.425267 (E_RNA) where: Base-Base interactions energy: -1068.805 where: short stacking energy: -465.815 Base-Backbone interact. energy: -1.277 local terms energy: -510.343731 where: bonds (distance) C4'-P energy: -111.360 bonds (distance) P-C4' energy: -113.524 flat angles C4'-P-C4' energy: -126.312 flat angles P-C4'-P energy: -57.486 tors. eta vs tors. theta energy: -101.662 Dist. restrs. and SS energy: 50.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2387.738234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.738234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.188106 (E_RNA) where: Base-Base interactions energy: -1682.629 where: short stacking energy: -714.194 Base-Backbone interact. energy: -3.368 local terms energy: -706.191108 where: bonds (distance) C4'-P energy: -150.306 bonds (distance) P-C4' energy: -129.349 flat angles C4'-P-C4' energy: -151.382 flat angles P-C4'-P energy: -84.639 tors. eta vs tors. theta energy: -190.515 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -2210.991748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.991748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.986940 (E_RNA) where: Base-Base interactions energy: -1493.310 where: short stacking energy: -631.057 Base-Backbone interact. energy: -2.365 local terms energy: -731.311291 where: bonds (distance) C4'-P energy: -150.399 bonds (distance) P-C4' energy: -147.326 flat angles C4'-P-C4' energy: -159.477 flat angles P-C4'-P energy: -104.972 tors. eta vs tors. theta energy: -169.138 Dist. restrs. and SS energy: 15.995 (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: 2 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -2090.588459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.588459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.584126 (E_RNA) where: Base-Base interactions energy: -1449.875 where: short stacking energy: -614.391 Base-Backbone interact. energy: -2.138 local terms energy: -651.571385 where: bonds (distance) C4'-P energy: -131.369 bonds (distance) P-C4' energy: -136.355 flat angles C4'-P-C4' energy: -134.070 flat angles P-C4'-P energy: -85.225 tors. eta vs tors. theta energy: -164.552 Dist. restrs. and SS energy: 12.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -1992.056174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.056174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.960538 (E_RNA) where: Base-Base interactions energy: -1363.798 where: short stacking energy: -575.517 Base-Backbone interact. energy: -3.857 local terms energy: -641.305434 where: bonds (distance) C4'-P energy: -114.655 bonds (distance) P-C4' energy: -135.548 flat angles C4'-P-C4' energy: -142.886 flat angles P-C4'-P energy: -92.538 tors. eta vs tors. theta energy: -155.678 Dist. restrs. and SS energy: 16.904 (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: 3 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -1923.079626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.079626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.600374 (E_RNA) where: Base-Base interactions energy: -1319.314 where: short stacking energy: -564.554 Base-Backbone interact. energy: -3.469 local terms energy: -621.817226 where: bonds (distance) C4'-P energy: -109.301 bonds (distance) P-C4' energy: -131.305 flat angles C4'-P-C4' energy: -146.736 flat angles P-C4'-P energy: -79.994 tors. eta vs tors. theta energy: -154.481 Dist. restrs. and SS energy: 21.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -1796.955756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.955756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.742354 (E_RNA) where: Base-Base interactions energy: -1268.961 where: short stacking energy: -559.227 Base-Backbone interact. energy: 1.519 local terms energy: -560.300262 where: bonds (distance) C4'-P energy: -112.651 bonds (distance) P-C4' energy: -97.839 flat angles C4'-P-C4' energy: -135.269 flat angles P-C4'-P energy: -67.837 tors. eta vs tors. theta energy: -146.705 Dist. restrs. and SS energy: 30.787 (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: 6 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -1687.923707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.923707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.996240 (E_RNA) where: Base-Base interactions energy: -1178.174 where: short stacking energy: -478.092 Base-Backbone interact. energy: -3.350 local terms energy: -544.472307 where: bonds (distance) C4'-P energy: -115.110 bonds (distance) P-C4' energy: -119.864 flat angles C4'-P-C4' energy: -117.980 flat angles P-C4'-P energy: -71.571 tors. eta vs tors. theta energy: -119.948 Dist. restrs. and SS energy: 38.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1527.179357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.179357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.409294 (E_RNA) where: Base-Base interactions energy: -1036.192 where: short stacking energy: -457.755 Base-Backbone interact. energy: 2.386 local terms energy: -535.603346 where: bonds (distance) C4'-P energy: -117.132 bonds (distance) P-C4' energy: -116.610 flat angles C4'-P-C4' energy: -115.130 flat angles P-C4'-P energy: -84.063 tors. eta vs tors. theta energy: -102.669 Dist. restrs. and SS energy: 42.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2375.728660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.728660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.659398 (E_RNA) where: Base-Base interactions energy: -1640.074 where: short stacking energy: -687.532 Base-Backbone interact. energy: -1.599 local terms energy: -740.987127 where: bonds (distance) C4'-P energy: -145.437 bonds (distance) P-C4' energy: -146.605 flat angles C4'-P-C4' energy: -173.763 flat angles P-C4'-P energy: -84.840 tors. eta vs tors. theta energy: -190.343 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: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -2236.565739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.565739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.397995 (E_RNA) where: Base-Base interactions energy: -1531.751 where: short stacking energy: -666.580 Base-Backbone interact. energy: -3.777 local terms energy: -707.870574 where: bonds (distance) C4'-P energy: -149.676 bonds (distance) P-C4' energy: -142.519 flat angles C4'-P-C4' energy: -149.660 flat angles P-C4'-P energy: -91.194 tors. eta vs tors. theta energy: -174.821 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -2119.432755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.432755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.238688 (E_RNA) where: Base-Base interactions energy: -1460.048 where: short stacking energy: -624.556 Base-Backbone interact. energy: -4.939 local terms energy: -669.251801 where: bonds (distance) C4'-P energy: -120.395 bonds (distance) P-C4' energy: -140.300 flat angles C4'-P-C4' energy: -141.561 flat angles P-C4'-P energy: -97.556 tors. eta vs tors. theta energy: -169.441 Dist. restrs. and SS energy: 14.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -1970.643547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.643547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.286577 (E_RNA) where: Base-Base interactions energy: -1357.362 where: short stacking energy: -608.869 Base-Backbone interact. energy: -0.322 local terms energy: -630.602246 where: bonds (distance) C4'-P energy: -128.603 bonds (distance) P-C4' energy: -123.811 flat angles C4'-P-C4' energy: -142.131 flat angles P-C4'-P energy: -80.530 tors. eta vs tors. theta energy: -155.528 Dist. restrs. and SS energy: 17.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -1938.871139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.871139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.636008 (E_RNA) where: Base-Base interactions energy: -1341.023 where: short stacking energy: -575.653 Base-Backbone interact. energy: 0.189 local terms energy: -614.801977 where: bonds (distance) C4'-P energy: -126.538 bonds (distance) P-C4' energy: -133.903 flat angles C4'-P-C4' energy: -128.733 flat angles P-C4'-P energy: -80.824 tors. eta vs tors. theta energy: -144.803 Dist. restrs. and SS energy: 16.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -1823.186748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.186748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.156011 (E_RNA) where: Base-Base interactions energy: -1269.150 where: short stacking energy: -519.411 Base-Backbone interact. energy: -0.846 local terms energy: -576.160556 where: bonds (distance) C4'-P energy: -119.718 bonds (distance) P-C4' energy: -104.728 flat angles C4'-P-C4' energy: -124.784 flat angles P-C4'-P energy: -68.802 tors. eta vs tors. theta energy: -158.128 Dist. restrs. and SS energy: 22.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -1669.170248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.170248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.005812 (E_RNA) where: Base-Base interactions energy: -1172.182 where: short stacking energy: -496.265 Base-Backbone interact. energy: 4.512 local terms energy: -531.336126 where: bonds (distance) C4'-P energy: -124.991 bonds (distance) P-C4' energy: -90.887 flat angles C4'-P-C4' energy: -107.113 flat angles P-C4'-P energy: -85.401 tors. eta vs tors. theta energy: -122.944 Dist. restrs. and SS energy: 29.836 (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: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1458.824873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.824873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.465576 (E_RNA) where: Base-Base interactions energy: -1007.797 where: short stacking energy: -417.264 Base-Backbone interact. energy: -0.605 local terms energy: -503.064046 where: bonds (distance) C4'-P energy: -99.827 bonds (distance) P-C4' energy: -126.253 flat angles C4'-P-C4' energy: -123.641 flat angles P-C4'-P energy: -52.980 tors. eta vs tors. theta energy: -100.364 Dist. restrs. and SS energy: 52.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2394.756144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.756144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.455186 (E_RNA) where: Base-Base interactions energy: -1664.213 where: short stacking energy: -718.018 Base-Backbone interact. energy: -5.075 local terms energy: -733.168017 where: bonds (distance) C4'-P energy: -140.176 bonds (distance) P-C4' energy: -139.502 flat angles C4'-P-C4' energy: -160.518 flat angles P-C4'-P energy: -98.840 tors. eta vs tors. theta energy: -194.131 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -2195.372762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.372762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.325483 (E_RNA) where: Base-Base interactions energy: -1507.871 where: short stacking energy: -641.141 Base-Backbone interact. energy: -3.001 local terms energy: -700.453483 where: bonds (distance) C4'-P energy: -130.942 bonds (distance) P-C4' energy: -127.111 flat angles C4'-P-C4' energy: -155.606 flat angles P-C4'-P energy: -99.199 tors. eta vs tors. theta energy: -187.595 Dist. restrs. and SS energy: 15.953 (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: 2 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -2079.872797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.872797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.776985 (E_RNA) where: Base-Base interactions energy: -1421.185 where: short stacking energy: -578.244 Base-Backbone interact. energy: -4.943 local terms energy: -662.648910 where: bonds (distance) C4'-P energy: -123.060 bonds (distance) P-C4' energy: -139.836 flat angles C4'-P-C4' energy: -156.377 flat angles P-C4'-P energy: -85.702 tors. eta vs tors. theta energy: -157.674 Dist. restrs. and SS energy: 8.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -2009.469134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.469134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.793201 (E_RNA) where: Base-Base interactions energy: -1350.462 where: short stacking energy: -565.757 Base-Backbone interact. energy: -1.917 local terms energy: -672.413411 where: bonds (distance) C4'-P energy: -145.898 bonds (distance) P-C4' energy: -138.700 flat angles C4'-P-C4' energy: -142.874 flat angles P-C4'-P energy: -90.524 tors. eta vs tors. theta energy: -154.416 Dist. restrs. and SS energy: 15.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -1927.340985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.340985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.906155 (E_RNA) where: Base-Base interactions energy: -1306.148 where: short stacking energy: -547.541 Base-Backbone interact. energy: -0.662 local terms energy: -645.096320 where: bonds (distance) C4'-P energy: -134.425 bonds (distance) P-C4' energy: -145.680 flat angles C4'-P-C4' energy: -150.532 flat angles P-C4'-P energy: -75.550 tors. eta vs tors. theta energy: -138.909 Dist. restrs. and SS energy: 24.565 (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: 7 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -1893.705008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.705008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.242756 (E_RNA) where: Base-Base interactions energy: -1327.465 where: short stacking energy: -558.315 Base-Backbone interact. energy: -1.445 local terms energy: -586.332953 where: bonds (distance) C4'-P energy: -120.053 bonds (distance) P-C4' energy: -123.487 flat angles C4'-P-C4' energy: -125.135 flat angles P-C4'-P energy: -68.945 tors. eta vs tors. theta energy: -148.714 Dist. restrs. and SS energy: 21.538 (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: 6 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -1639.926560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.926560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.551066 (E_RNA) where: Base-Base interactions energy: -1166.711 where: short stacking energy: -484.482 Base-Backbone interact. energy: 0.555 local terms energy: -504.395839 where: bonds (distance) C4'-P energy: -101.300 bonds (distance) P-C4' energy: -105.953 flat angles C4'-P-C4' energy: -107.654 flat angles P-C4'-P energy: -65.633 tors. eta vs tors. theta energy: -123.857 Dist. restrs. and SS energy: 30.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1447.315424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.315424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.060831 (E_RNA) where: Base-Base interactions energy: -960.804 where: short stacking energy: -416.838 Base-Backbone interact. energy: -1.609 local terms energy: -536.647718 where: bonds (distance) C4'-P energy: -127.433 bonds (distance) P-C4' energy: -126.416 flat angles C4'-P-C4' energy: -135.256 flat angles P-C4'-P energy: -60.225 tors. eta vs tors. theta energy: -87.317 Dist. restrs. and SS energy: 51.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2379.507679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.507679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.035105 (E_RNA) where: Base-Base interactions energy: -1653.974 where: short stacking energy: -698.344 Base-Backbone interact. energy: -0.876 local terms energy: -730.185408 where: bonds (distance) C4'-P energy: -136.890 bonds (distance) P-C4' energy: -148.862 flat angles C4'-P-C4' energy: -159.447 flat angles P-C4'-P energy: -98.458 tors. eta vs tors. theta energy: -186.529 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: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -2227.896808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.896808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.404807 (E_RNA) where: Base-Base interactions energy: -1529.678 where: short stacking energy: -672.461 Base-Backbone interact. energy: -4.684 local terms energy: -708.042584 where: bonds (distance) C4'-P energy: -143.524 bonds (distance) P-C4' energy: -152.951 flat angles C4'-P-C4' energy: -142.993 flat angles P-C4'-P energy: -93.113 tors. eta vs tors. theta energy: -175.461 Dist. restrs. and SS energy: 14.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -2104.975795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.975795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.454308 (E_RNA) where: Base-Base interactions energy: -1470.274 where: short stacking energy: -587.417 Base-Backbone interact. energy: -3.653 local terms energy: -639.528146 where: bonds (distance) C4'-P energy: -125.036 bonds (distance) P-C4' energy: -134.769 flat angles C4'-P-C4' energy: -137.758 flat angles P-C4'-P energy: -85.946 tors. eta vs tors. theta energy: -156.019 Dist. restrs. and SS energy: 8.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -1972.485510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.485510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.968691 (E_RNA) where: Base-Base interactions energy: -1364.183 where: short stacking energy: -576.616 Base-Backbone interact. energy: -2.263 local terms energy: -630.523131 where: bonds (distance) C4'-P energy: -133.350 bonds (distance) P-C4' energy: -138.925 flat angles C4'-P-C4' energy: -137.392 flat angles P-C4'-P energy: -58.820 tors. eta vs tors. theta energy: -162.036 Dist. restrs. and SS energy: 24.483 (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: 3 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -1931.840097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.840097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.619603 (E_RNA) where: Base-Base interactions energy: -1320.136 where: short stacking energy: -554.837 Base-Backbone interact. energy: 2.172 local terms energy: -635.655771 where: bonds (distance) C4'-P energy: -127.326 bonds (distance) P-C4' energy: -141.578 flat angles C4'-P-C4' energy: -147.980 flat angles P-C4'-P energy: -77.700 tors. eta vs tors. theta energy: -141.071 Dist. restrs. and SS energy: 21.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -1800.737776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.737776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.033757 (E_RNA) where: Base-Base interactions energy: -1232.898 where: short stacking energy: -514.522 Base-Backbone interact. energy: -3.757 local terms energy: -593.379117 where: bonds (distance) C4'-P energy: -116.771 bonds (distance) P-C4' energy: -116.639 flat angles C4'-P-C4' energy: -137.631 flat angles P-C4'-P energy: -75.905 tors. eta vs tors. theta energy: -146.432 Dist. restrs. and SS energy: 29.296 (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: 6 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -1681.776878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.776878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.694816 (E_RNA) where: Base-Base interactions energy: -1176.758 where: short stacking energy: -474.610 Base-Backbone interact. energy: 3.492 local terms energy: -530.428923 where: bonds (distance) C4'-P energy: -107.065 bonds (distance) P-C4' energy: -112.801 flat angles C4'-P-C4' energy: -128.451 flat angles P-C4'-P energy: -63.061 tors. eta vs tors. theta energy: -119.050 Dist. restrs. and SS energy: 21.918 (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: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1436.979251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.979251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.883812 (E_RNA) where: Base-Base interactions energy: -975.846 where: short stacking energy: -452.098 Base-Backbone interact. energy: 0.272 local terms energy: -500.309813 where: bonds (distance) C4'-P energy: -102.051 bonds (distance) P-C4' energy: -107.432 flat angles C4'-P-C4' energy: -114.263 flat angles P-C4'-P energy: -63.270 tors. eta vs tors. theta energy: -113.293 Dist. restrs. and SS energy: 38.905 (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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2377.634788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.634788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.951398 (E_RNA) where: Base-Base interactions energy: -1671.025 where: short stacking energy: -705.383 Base-Backbone interact. energy: -0.165 local terms energy: -713.761816 where: bonds (distance) C4'-P energy: -144.018 bonds (distance) P-C4' energy: -144.756 flat angles C4'-P-C4' energy: -150.666 flat angles P-C4'-P energy: -94.493 tors. eta vs tors. theta energy: -179.830 Dist. restrs. and SS energy: 7.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -2285.041729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.041729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.489254 (E_RNA) where: Base-Base interactions energy: -1573.433 where: short stacking energy: -666.193 Base-Backbone interact. energy: -1.246 local terms energy: -718.810287 where: bonds (distance) C4'-P energy: -136.591 bonds (distance) P-C4' energy: -139.458 flat angles C4'-P-C4' energy: -158.421 flat angles P-C4'-P energy: -97.910 tors. eta vs tors. theta energy: -186.431 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -2147.033495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.033495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.045353 (E_RNA) where: Base-Base interactions energy: -1515.582 where: short stacking energy: -618.941 Base-Backbone interact. energy: 0.520 local terms energy: -643.984122 where: bonds (distance) C4'-P energy: -127.380 bonds (distance) P-C4' energy: -121.404 flat angles C4'-P-C4' energy: -135.911 flat angles P-C4'-P energy: -90.116 tors. eta vs tors. theta energy: -169.173 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: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -1984.807671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.807671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.037544 (E_RNA) where: Base-Base interactions energy: -1351.525 where: short stacking energy: -586.958 Base-Backbone interact. energy: 1.691 local terms energy: -654.202764 where: bonds (distance) C4'-P energy: -128.975 bonds (distance) P-C4' energy: -138.861 flat angles C4'-P-C4' energy: -144.019 flat angles P-C4'-P energy: -85.601 tors. eta vs tors. theta energy: -156.747 Dist. restrs. and SS energy: 19.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -1940.721093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.721093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.091623 (E_RNA) where: Base-Base interactions energy: -1365.468 where: short stacking energy: -564.216 Base-Backbone interact. energy: -4.849 local terms energy: -588.775298 where: bonds (distance) C4'-P energy: -104.015 bonds (distance) P-C4' energy: -115.271 flat angles C4'-P-C4' energy: -144.733 flat angles P-C4'-P energy: -84.646 tors. eta vs tors. theta energy: -140.109 Dist. restrs. and SS energy: 18.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -1873.001919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.001919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.504372 (E_RNA) where: Base-Base interactions energy: -1285.618 where: short stacking energy: -531.310 Base-Backbone interact. energy: -2.560 local terms energy: -603.327116 where: bonds (distance) C4'-P energy: -125.116 bonds (distance) P-C4' energy: -127.517 flat angles C4'-P-C4' energy: -134.672 flat angles P-C4'-P energy: -75.645 tors. eta vs tors. theta energy: -140.377 Dist. restrs. and SS energy: 18.502 (S_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: 119 Temperature: 1.285714 Total energy: -1719.392844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.392844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.331853 (E_RNA) where: Base-Base interactions energy: -1218.362 where: short stacking energy: -520.872 Base-Backbone interact. energy: 3.055 local terms energy: -538.024933 where: bonds (distance) C4'-P energy: -120.167 bonds (distance) P-C4' energy: -98.360 flat angles C4'-P-C4' energy: -128.553 flat angles P-C4'-P energy: -61.911 tors. eta vs tors. theta energy: -129.034 Dist. restrs. and SS energy: 33.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1435.847108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.847108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.268318 (E_RNA) where: Base-Base interactions energy: -1022.309 where: short stacking energy: -416.998 Base-Backbone interact. energy: -2.656 local terms energy: -458.303908 where: bonds (distance) C4'-P energy: -93.821 bonds (distance) P-C4' energy: -112.735 flat angles C4'-P-C4' energy: -94.430 flat angles P-C4'-P energy: -50.973 tors. eta vs tors. theta energy: -106.344 Dist. restrs. and SS energy: 47.421 (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: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2390.475501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.475501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.856611 (E_RNA) where: Base-Base interactions energy: -1678.339 where: short stacking energy: -697.407 Base-Backbone interact. energy: -1.926 local terms energy: -717.591808 where: bonds (distance) C4'-P energy: -124.784 bonds (distance) P-C4' energy: -145.589 flat angles C4'-P-C4' energy: -154.106 flat angles P-C4'-P energy: -109.326 tors. eta vs tors. theta energy: -183.786 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -2236.352369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.352369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.926210 (E_RNA) where: Base-Base interactions energy: -1529.153 where: short stacking energy: -698.415 Base-Backbone interact. energy: -2.144 local terms energy: -721.629205 where: bonds (distance) C4'-P energy: -127.765 bonds (distance) P-C4' energy: -150.144 flat angles C4'-P-C4' energy: -162.873 flat angles P-C4'-P energy: -90.715 tors. eta vs tors. theta energy: -190.133 Dist. restrs. and SS energy: 16.574 (S_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: 120 Temperature: 1.028571 Total energy: -2167.311268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.311268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.842091 (E_RNA) where: Base-Base interactions energy: -1518.827 where: short stacking energy: -622.249 Base-Backbone interact. energy: -0.504 local terms energy: -659.510420 where: bonds (distance) C4'-P energy: -134.773 bonds (distance) P-C4' energy: -129.389 flat angles C4'-P-C4' energy: -148.588 flat angles P-C4'-P energy: -78.814 tors. eta vs tors. theta energy: -167.946 Dist. restrs. and SS energy: 11.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -1985.634666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.634666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.119469 (E_RNA) where: Base-Base interactions energy: -1351.715 where: short stacking energy: -578.574 Base-Backbone interact. energy: -1.167 local terms energy: -654.236827 where: bonds (distance) C4'-P energy: -143.593 bonds (distance) P-C4' energy: -130.108 flat angles C4'-P-C4' energy: -134.939 flat angles P-C4'-P energy: -87.597 tors. eta vs tors. theta energy: -158.000 Dist. restrs. and SS energy: 21.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -1961.799103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.799103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.752724 (E_RNA) where: Base-Base interactions energy: -1347.487 where: short stacking energy: -581.650 Base-Backbone interact. energy: -2.055 local terms energy: -630.210068 where: bonds (distance) C4'-P energy: -120.638 bonds (distance) P-C4' energy: -130.978 flat angles C4'-P-C4' energy: -147.042 flat angles P-C4'-P energy: -71.234 tors. eta vs tors. theta energy: -160.318 Dist. restrs. and SS energy: 17.954 (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: 7 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -1849.327913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.327913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.946969 (E_RNA) where: Base-Base interactions energy: -1306.229 where: short stacking energy: -542.728 Base-Backbone interact. energy: 1.503 local terms energy: -571.221570 where: bonds (distance) C4'-P energy: -121.138 bonds (distance) P-C4' energy: -114.853 flat angles C4'-P-C4' energy: -140.338 flat angles P-C4'-P energy: -50.363 tors. eta vs tors. theta energy: -144.530 Dist. restrs. and SS energy: 26.619 (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: 6 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -1714.853122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.853122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.122122 (E_RNA) where: Base-Base interactions energy: -1176.967 where: short stacking energy: -496.008 Base-Backbone interact. energy: -0.856 local terms energy: -569.298603 where: bonds (distance) C4'-P energy: -114.502 bonds (distance) P-C4' energy: -119.673 flat angles C4'-P-C4' energy: -126.628 flat angles P-C4'-P energy: -84.135 tors. eta vs tors. theta energy: -124.360 Dist. restrs. and SS energy: 32.269 (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: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1429.325887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.325887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.581454 (E_RNA) where: Base-Base interactions energy: -953.508 where: short stacking energy: -397.167 Base-Backbone interact. energy: -0.336 local terms energy: -533.736848 where: bonds (distance) C4'-P energy: -129.465 bonds (distance) P-C4' energy: -127.173 flat angles C4'-P-C4' energy: -118.103 flat angles P-C4'-P energy: -65.037 tors. eta vs tors. theta energy: -93.959 Dist. restrs. and SS energy: 58.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2377.151121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.151121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.701931 (E_RNA) where: Base-Base interactions energy: -1645.544 where: short stacking energy: -700.303 Base-Backbone interact. energy: -6.999 local terms energy: -734.158660 where: bonds (distance) C4'-P energy: -150.998 bonds (distance) P-C4' energy: -146.314 flat angles C4'-P-C4' energy: -153.415 flat angles P-C4'-P energy: -97.884 tors. eta vs tors. theta energy: -185.549 Dist. restrs. and SS energy: 9.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -2243.441168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.441168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.179605 (E_RNA) where: Base-Base interactions energy: -1522.099 where: short stacking energy: -672.370 Base-Backbone interact. energy: -3.423 local terms energy: -732.657680 where: bonds (distance) C4'-P energy: -136.953 bonds (distance) P-C4' energy: -152.840 flat angles C4'-P-C4' energy: -155.420 flat angles P-C4'-P energy: -98.997 tors. eta vs tors. theta energy: -188.447 Dist. restrs. and SS energy: 14.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -2152.455300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.455300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.636412 (E_RNA) where: Base-Base interactions energy: -1502.416 where: short stacking energy: -601.442 Base-Backbone interact. energy: -1.496 local terms energy: -658.724179 where: bonds (distance) C4'-P energy: -147.156 bonds (distance) P-C4' energy: -126.825 flat angles C4'-P-C4' energy: -142.469 flat angles P-C4'-P energy: -88.133 tors. eta vs tors. theta energy: -154.141 Dist. restrs. and SS energy: 10.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -1961.796491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.796491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.725543 (E_RNA) where: Base-Base interactions energy: -1333.956 where: short stacking energy: -573.305 Base-Backbone interact. energy: -0.643 local terms energy: -648.125995 where: bonds (distance) C4'-P energy: -136.204 bonds (distance) P-C4' energy: -132.630 flat angles C4'-P-C4' energy: -148.793 flat angles P-C4'-P energy: -88.047 tors. eta vs tors. theta energy: -142.452 Dist. restrs. and SS energy: 20.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -1902.731345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.731345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.378846 (E_RNA) where: Base-Base interactions energy: -1306.822 where: short stacking energy: -550.399 Base-Backbone interact. energy: -0.239 local terms energy: -615.316883 where: bonds (distance) C4'-P energy: -131.392 bonds (distance) P-C4' energy: -125.410 flat angles C4'-P-C4' energy: -137.204 flat angles P-C4'-P energy: -94.630 tors. eta vs tors. theta energy: -126.681 Dist. restrs. and SS energy: 19.648 (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: 7 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -1809.755320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.755320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.921502 (E_RNA) where: Base-Base interactions energy: -1242.919 where: short stacking energy: -539.894 Base-Backbone interact. energy: 0.608 local terms energy: -593.610911 where: bonds (distance) C4'-P energy: -103.287 bonds (distance) P-C4' energy: -115.127 flat angles C4'-P-C4' energy: -133.872 flat angles P-C4'-P energy: -100.769 tors. eta vs tors. theta energy: -140.556 Dist. restrs. and SS energy: 26.166 (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: 6 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -1759.607693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.607693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.091891 (E_RNA) where: Base-Base interactions energy: -1256.873 where: short stacking energy: -517.242 Base-Backbone interact. energy: 0.888 local terms energy: -536.105992 where: bonds (distance) C4'-P energy: -123.999 bonds (distance) P-C4' energy: -107.600 flat angles C4'-P-C4' energy: -93.543 flat angles P-C4'-P energy: -78.009 tors. eta vs tors. theta energy: -132.954 Dist. restrs. and SS energy: 32.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1375.140521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.140521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.876494 (E_RNA) where: Base-Base interactions energy: -946.100 where: short stacking energy: -382.800 Base-Backbone interact. energy: -4.815 local terms energy: -476.961486 where: bonds (distance) C4'-P energy: -102.540 bonds (distance) P-C4' energy: -112.099 flat angles C4'-P-C4' energy: -123.391 flat angles P-C4'-P energy: -61.935 tors. eta vs tors. theta energy: -76.997 Dist. restrs. and SS energy: 52.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2370.673741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.673741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.717362 (E_RNA) where: Base-Base interactions energy: -1657.117 where: short stacking energy: -688.906 Base-Backbone interact. energy: -1.476 local terms energy: -725.124275 where: bonds (distance) C4'-P energy: -140.160 bonds (distance) P-C4' energy: -136.986 flat angles C4'-P-C4' energy: -160.496 flat angles P-C4'-P energy: -97.302 tors. eta vs tors. theta energy: -190.181 Dist. restrs. and SS energy: 13.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -2238.637419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.637419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.751866 (E_RNA) where: Base-Base interactions energy: -1516.787 where: short stacking energy: -691.434 Base-Backbone interact. energy: -1.199 local terms energy: -737.765130 where: bonds (distance) C4'-P energy: -140.865 bonds (distance) P-C4' energy: -142.262 flat angles C4'-P-C4' energy: -165.825 flat angles P-C4'-P energy: -99.654 tors. eta vs tors. theta energy: -189.160 Dist. restrs. and SS energy: 17.114 (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: 2 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -2121.953105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.953105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.148662 (E_RNA) where: Base-Base interactions energy: -1457.109 where: short stacking energy: -597.382 Base-Backbone interact. energy: -0.658 local terms energy: -680.381325 where: bonds (distance) C4'-P energy: -132.599 bonds (distance) P-C4' energy: -140.930 flat angles C4'-P-C4' energy: -149.516 flat angles P-C4'-P energy: -101.409 tors. eta vs tors. theta energy: -155.927 Dist. restrs. and SS energy: 16.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -1978.563337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.563337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.494007 (E_RNA) where: Base-Base interactions energy: -1381.058 where: short stacking energy: -581.543 Base-Backbone interact. energy: -3.284 local terms energy: -613.151326 where: bonds (distance) C4'-P energy: -124.361 bonds (distance) P-C4' energy: -115.300 flat angles C4'-P-C4' energy: -136.602 flat angles P-C4'-P energy: -88.393 tors. eta vs tors. theta energy: -148.495 Dist. restrs. and SS energy: 18.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -1874.644176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.644176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.757751 (E_RNA) where: Base-Base interactions energy: -1316.450 where: short stacking energy: -541.274 Base-Backbone interact. energy: -0.939 local terms energy: -576.369163 where: bonds (distance) C4'-P energy: -131.201 bonds (distance) P-C4' energy: -122.752 flat angles C4'-P-C4' energy: -122.764 flat angles P-C4'-P energy: -62.634 tors. eta vs tors. theta energy: -137.018 Dist. restrs. and SS energy: 19.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -1797.277741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.277741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.886360 (E_RNA) where: Base-Base interactions energy: -1262.695 where: short stacking energy: -539.453 Base-Backbone interact. energy: 0.450 local terms energy: -565.641864 where: bonds (distance) C4'-P energy: -106.785 bonds (distance) P-C4' energy: -135.913 flat angles C4'-P-C4' energy: -123.756 flat angles P-C4'-P energy: -56.391 tors. eta vs tors. theta energy: -142.796 Dist. restrs. and SS energy: 30.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -1710.261363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.261363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.946967 (E_RNA) where: Base-Base interactions energy: -1183.443 where: short stacking energy: -489.165 Base-Backbone interact. energy: 1.095 local terms energy: -558.599279 where: bonds (distance) C4'-P energy: -123.690 bonds (distance) P-C4' energy: -113.757 flat angles C4'-P-C4' energy: -106.182 flat angles P-C4'-P energy: -88.197 tors. eta vs tors. theta energy: -126.775 Dist. restrs. and SS energy: 30.686 (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: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1437.190248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.190248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.230873 (E_RNA) where: Base-Base interactions energy: -979.203 where: short stacking energy: -416.666 Base-Backbone interact. energy: -0.471 local terms energy: -497.556413 where: bonds (distance) C4'-P energy: -114.731 bonds (distance) P-C4' energy: -142.770 flat angles C4'-P-C4' energy: -93.198 flat angles P-C4'-P energy: -63.916 tors. eta vs tors. theta energy: -82.942 Dist. restrs. and SS energy: 40.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2394.235728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.235728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.542038 (E_RNA) where: Base-Base interactions energy: -1670.827 where: short stacking energy: -717.547 Base-Backbone interact. energy: -2.792 local terms energy: -728.922986 where: bonds (distance) C4'-P energy: -143.268 bonds (distance) P-C4' energy: -145.272 flat angles C4'-P-C4' energy: -154.514 flat angles P-C4'-P energy: -96.990 tors. eta vs tors. theta energy: -188.879 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: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -2194.644222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.644222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.024958 (E_RNA) where: Base-Base interactions energy: -1496.101 where: short stacking energy: -684.229 Base-Backbone interact. energy: -2.694 local terms energy: -709.229502 where: bonds (distance) C4'-P energy: -132.402 bonds (distance) P-C4' energy: -136.504 flat angles C4'-P-C4' energy: -146.676 flat angles P-C4'-P energy: -105.329 tors. eta vs tors. theta energy: -188.319 Dist. restrs. and SS energy: 13.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -2114.987377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.987377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.766472 (E_RNA) where: Base-Base interactions energy: -1459.623 where: short stacking energy: -608.723 Base-Backbone interact. energy: -3.345 local terms energy: -667.798122 where: bonds (distance) C4'-P energy: -133.609 bonds (distance) P-C4' energy: -119.585 flat angles C4'-P-C4' energy: -148.756 flat angles P-C4'-P energy: -100.522 tors. eta vs tors. theta energy: -165.326 Dist. restrs. and SS energy: 15.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -1923.941403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.941403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.341581 (E_RNA) where: Base-Base interactions energy: -1336.498 where: short stacking energy: -553.820 Base-Backbone interact. energy: 2.479 local terms energy: -612.322273 where: bonds (distance) C4'-P energy: -123.586 bonds (distance) P-C4' energy: -136.452 flat angles C4'-P-C4' energy: -139.295 flat angles P-C4'-P energy: -69.807 tors. eta vs tors. theta energy: -143.182 Dist. restrs. and SS energy: 22.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -1846.978900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.978900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.197874 (E_RNA) where: Base-Base interactions energy: -1257.693 where: short stacking energy: -520.495 Base-Backbone interact. energy: -1.479 local terms energy: -606.025949 where: bonds (distance) C4'-P energy: -130.262 bonds (distance) P-C4' energy: -125.900 flat angles C4'-P-C4' energy: -128.768 flat angles P-C4'-P energy: -79.227 tors. eta vs tors. theta energy: -141.870 Dist. restrs. and SS energy: 18.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -1803.067547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.067547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.444959 (E_RNA) where: Base-Base interactions energy: -1251.540 where: short stacking energy: -558.740 Base-Backbone interact. energy: -1.006 local terms energy: -577.898974 where: bonds (distance) C4'-P energy: -106.517 bonds (distance) P-C4' energy: -130.345 flat angles C4'-P-C4' energy: -127.329 flat angles P-C4'-P energy: -69.014 tors. eta vs tors. theta energy: -144.694 Dist. restrs. and SS energy: 27.377 (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: 123 Temperature: 1.285714 Total energy: -1640.666572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.666572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.978075 (E_RNA) where: Base-Base interactions energy: -1129.220 where: short stacking energy: -446.963 Base-Backbone interact. energy: -0.950 local terms energy: -544.807979 where: bonds (distance) C4'-P energy: -122.646 bonds (distance) P-C4' energy: -108.655 flat angles C4'-P-C4' energy: -112.851 flat angles P-C4'-P energy: -90.182 tors. eta vs tors. theta energy: -110.473 Dist. restrs. and SS energy: 34.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1459.652027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.652027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.224990 (E_RNA) where: Base-Base interactions energy: -1032.136 where: short stacking energy: -418.280 Base-Backbone interact. energy: -2.892 local terms energy: -476.197469 where: bonds (distance) C4'-P energy: -102.211 bonds (distance) P-C4' energy: -131.186 flat angles C4'-P-C4' energy: -105.608 flat angles P-C4'-P energy: -51.989 tors. eta vs tors. theta energy: -85.203 Dist. restrs. and SS energy: 51.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2386.367457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.367457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.501663 (E_RNA) where: Base-Base interactions energy: -1681.309 where: short stacking energy: -713.469 Base-Backbone interact. energy: -2.917 local terms energy: -710.275535 where: bonds (distance) C4'-P energy: -134.071 bonds (distance) P-C4' energy: -153.554 flat angles C4'-P-C4' energy: -153.152 flat angles P-C4'-P energy: -84.444 tors. eta vs tors. theta energy: -185.054 Dist. restrs. and SS energy: 8.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -2206.385828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.385828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.873304 (E_RNA) where: Base-Base interactions energy: -1520.221 where: short stacking energy: -659.124 Base-Backbone interact. energy: -3.303 local terms energy: -693.348479 where: bonds (distance) C4'-P energy: -128.515 bonds (distance) P-C4' energy: -123.166 flat angles C4'-P-C4' energy: -157.459 flat angles P-C4'-P energy: -105.854 tors. eta vs tors. theta energy: -178.355 Dist. restrs. and SS energy: 10.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -2119.785972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.785972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.183195 (E_RNA) where: Base-Base interactions energy: -1480.236 where: short stacking energy: -597.726 Base-Backbone interact. energy: -0.827 local terms energy: -649.119504 where: bonds (distance) C4'-P energy: -143.229 bonds (distance) P-C4' energy: -129.491 flat angles C4'-P-C4' energy: -139.328 flat angles P-C4'-P energy: -91.506 tors. eta vs tors. theta energy: -145.565 Dist. restrs. and SS energy: 10.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -1917.045347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.045347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.115149 (E_RNA) where: Base-Base interactions energy: -1306.040 where: short stacking energy: -541.196 Base-Backbone interact. energy: -2.954 local terms energy: -626.120777 where: bonds (distance) C4'-P energy: -132.463 bonds (distance) P-C4' energy: -141.772 flat angles C4'-P-C4' energy: -125.312 flat angles P-C4'-P energy: -77.866 tors. eta vs tors. theta energy: -148.707 Dist. restrs. and SS energy: 18.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -1881.319795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.319795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.241769 (E_RNA) where: Base-Base interactions energy: -1298.568 where: short stacking energy: -551.601 Base-Backbone interact. energy: -3.662 local terms energy: -593.012048 where: bonds (distance) C4'-P energy: -124.622 bonds (distance) P-C4' energy: -115.330 flat angles C4'-P-C4' energy: -135.587 flat angles P-C4'-P energy: -81.574 tors. eta vs tors. theta energy: -135.899 Dist. restrs. and SS energy: 13.922 (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: 7 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -1832.025377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.025377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.427923 (E_RNA) where: Base-Base interactions energy: -1287.108 where: short stacking energy: -580.587 Base-Backbone interact. energy: -3.412 local terms energy: -573.907277 where: bonds (distance) C4'-P energy: -107.438 bonds (distance) P-C4' energy: -115.397 flat angles C4'-P-C4' energy: -133.134 flat angles P-C4'-P energy: -77.857 tors. eta vs tors. theta energy: -140.081 Dist. restrs. and SS energy: 32.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -1732.619189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.619189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.343218 (E_RNA) where: Base-Base interactions energy: -1217.961 where: short stacking energy: -526.854 Base-Backbone interact. energy: -0.902 local terms energy: -542.479693 where: bonds (distance) C4'-P energy: -111.992 bonds (distance) P-C4' energy: -109.732 flat angles C4'-P-C4' energy: -121.828 flat angles P-C4'-P energy: -76.566 tors. eta vs tors. theta energy: -122.362 Dist. restrs. and SS energy: 28.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1507.687117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.687117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.175292 (E_RNA) where: Base-Base interactions energy: -1051.334 where: short stacking energy: -425.545 Base-Backbone interact. energy: 1.261 local terms energy: -509.102030 where: bonds (distance) C4'-P energy: -116.239 bonds (distance) P-C4' energy: -122.130 flat angles C4'-P-C4' energy: -116.111 flat angles P-C4'-P energy: -58.235 tors. eta vs tors. theta energy: -96.387 Dist. restrs. and SS energy: 51.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2358.223749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.223749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.903386 (E_RNA) where: Base-Base interactions energy: -1626.341 where: short stacking energy: -691.803 Base-Backbone interact. energy: 0.642 local terms energy: -739.204816 where: bonds (distance) C4'-P energy: -147.263 bonds (distance) P-C4' energy: -151.805 flat angles C4'-P-C4' energy: -158.681 flat angles P-C4'-P energy: -90.744 tors. eta vs tors. theta energy: -190.711 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -2224.166378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.166378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.630820 (E_RNA) where: Base-Base interactions energy: -1521.746 where: short stacking energy: -670.568 Base-Backbone interact. energy: -2.830 local terms energy: -710.055186 where: bonds (distance) C4'-P energy: -135.822 bonds (distance) P-C4' energy: -157.711 flat angles C4'-P-C4' energy: -146.756 flat angles P-C4'-P energy: -91.746 tors. eta vs tors. theta energy: -178.021 Dist. restrs. and SS energy: 10.464 (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: 2 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -2132.506791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.506791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.538550 (E_RNA) where: Base-Base interactions energy: -1499.478 where: short stacking energy: -607.467 Base-Backbone interact. energy: -2.775 local terms energy: -638.285648 where: bonds (distance) C4'-P energy: -130.503 bonds (distance) P-C4' energy: -117.964 flat angles C4'-P-C4' energy: -142.463 flat angles P-C4'-P energy: -90.937 tors. eta vs tors. theta energy: -156.419 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -1942.851145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.851145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.002110 (E_RNA) where: Base-Base interactions energy: -1329.765 where: short stacking energy: -572.191 Base-Backbone interact. energy: -1.136 local terms energy: -633.101248 where: bonds (distance) C4'-P energy: -131.371 bonds (distance) P-C4' energy: -126.878 flat angles C4'-P-C4' energy: -146.648 flat angles P-C4'-P energy: -74.423 tors. eta vs tors. theta energy: -153.782 Dist. restrs. and SS energy: 21.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -1945.016698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.016698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.347538 (E_RNA) where: Base-Base interactions energy: -1347.818 where: short stacking energy: -551.980 Base-Backbone interact. energy: -1.904 local terms energy: -607.624997 where: bonds (distance) C4'-P energy: -129.130 bonds (distance) P-C4' energy: -130.651 flat angles C4'-P-C4' energy: -125.896 flat angles P-C4'-P energy: -85.358 tors. eta vs tors. theta energy: -136.589 Dist. restrs. and SS energy: 12.331 (S_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: 125 Temperature: 1.221429 Total energy: -1842.126957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.126957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.869110 (E_RNA) where: Base-Base interactions energy: -1264.103 where: short stacking energy: -552.346 Base-Backbone interact. energy: 1.396 local terms energy: -607.161834 where: bonds (distance) C4'-P energy: -119.647 bonds (distance) P-C4' energy: -122.624 flat angles C4'-P-C4' energy: -143.782 flat angles P-C4'-P energy: -75.912 tors. eta vs tors. theta energy: -145.197 Dist. restrs. and SS energy: 27.742 (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: 6 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -1694.269483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.269483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.782577 (E_RNA) where: Base-Base interactions energy: -1171.553 where: short stacking energy: -475.233 Base-Backbone interact. energy: 0.562 local terms energy: -552.791795 where: bonds (distance) C4'-P energy: -129.923 bonds (distance) P-C4' energy: -115.508 flat angles C4'-P-C4' energy: -126.101 flat angles P-C4'-P energy: -66.702 tors. eta vs tors. theta energy: -114.558 Dist. restrs. and SS energy: 29.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1434.640698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.640698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.398234 (E_RNA) where: Base-Base interactions energy: -1012.500 where: short stacking energy: -413.092 Base-Backbone interact. energy: 3.512 local terms energy: -478.410020 where: bonds (distance) C4'-P energy: -120.603 bonds (distance) P-C4' energy: -120.178 flat angles C4'-P-C4' energy: -107.942 flat angles P-C4'-P energy: -48.752 tors. eta vs tors. theta energy: -80.935 Dist. restrs. and SS energy: 52.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2369.554099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.554099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.530750 (E_RNA) where: Base-Base interactions energy: -1659.223 where: short stacking energy: -713.085 Base-Backbone interact. energy: -1.386 local terms energy: -718.922142 where: bonds (distance) C4'-P energy: -140.379 bonds (distance) P-C4' energy: -140.623 flat angles C4'-P-C4' energy: -159.136 flat angles P-C4'-P energy: -88.695 tors. eta vs tors. theta energy: -190.088 Dist. restrs. and SS energy: 9.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -2290.099320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.099320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.657882 (E_RNA) where: Base-Base interactions energy: -1563.314 where: short stacking energy: -670.272 Base-Backbone interact. energy: -5.336 local terms energy: -732.007761 where: bonds (distance) C4'-P energy: -152.543 bonds (distance) P-C4' energy: -136.935 flat angles C4'-P-C4' energy: -151.267 flat angles P-C4'-P energy: -102.920 tors. eta vs tors. theta energy: -188.343 Dist. restrs. and SS energy: 10.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -2091.864723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.864723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.765317 (E_RNA) where: Base-Base interactions energy: -1457.872 where: short stacking energy: -614.004 Base-Backbone interact. energy: -2.457 local terms energy: -646.436345 where: bonds (distance) C4'-P energy: -135.099 bonds (distance) P-C4' energy: -151.560 flat angles C4'-P-C4' energy: -140.206 flat angles P-C4'-P energy: -71.163 tors. eta vs tors. theta energy: -148.407 Dist. restrs. and SS energy: 14.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -1956.728127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.728127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.165120 (E_RNA) where: Base-Base interactions energy: -1357.377 where: short stacking energy: -596.006 Base-Backbone interact. energy: 3.987 local terms energy: -627.775296 where: bonds (distance) C4'-P energy: -123.300 bonds (distance) P-C4' energy: -129.715 flat angles C4'-P-C4' energy: -120.985 flat angles P-C4'-P energy: -98.129 tors. eta vs tors. theta energy: -155.647 Dist. restrs. and SS energy: 24.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -1927.090450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.090450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.529010 (E_RNA) where: Base-Base interactions energy: -1332.008 where: short stacking energy: -557.400 Base-Backbone interact. energy: 2.539 local terms energy: -629.059854 where: bonds (distance) C4'-P energy: -112.837 bonds (distance) P-C4' energy: -134.006 flat angles C4'-P-C4' energy: -136.900 flat angles P-C4'-P energy: -97.428 tors. eta vs tors. theta energy: -147.889 Dist. restrs. and SS energy: 31.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -1796.564215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.564215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.455114 (E_RNA) where: Base-Base interactions energy: -1245.608 where: short stacking energy: -517.752 Base-Backbone interact. energy: -2.205 local terms energy: -568.642459 where: bonds (distance) C4'-P energy: -115.446 bonds (distance) P-C4' energy: -123.680 flat angles C4'-P-C4' energy: -138.703 flat angles P-C4'-P energy: -66.219 tors. eta vs tors. theta energy: -124.594 Dist. restrs. and SS energy: 19.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -1707.293815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.293815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.334360 (E_RNA) where: Base-Base interactions energy: -1195.100 where: short stacking energy: -507.949 Base-Backbone interact. energy: 0.501 local terms energy: -554.734802 where: bonds (distance) C4'-P energy: -112.563 bonds (distance) P-C4' energy: -110.735 flat angles C4'-P-C4' energy: -126.604 flat angles P-C4'-P energy: -70.991 tors. eta vs tors. theta energy: -133.842 Dist. restrs. and SS energy: 42.041 (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: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1450.139463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.139463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.548579 (E_RNA) where: Base-Base interactions energy: -1005.321 where: short stacking energy: -409.000 Base-Backbone interact. energy: -2.431 local terms energy: -507.796333 where: bonds (distance) C4'-P energy: -114.258 bonds (distance) P-C4' energy: -123.664 flat angles C4'-P-C4' energy: -111.338 flat angles P-C4'-P energy: -74.724 tors. eta vs tors. theta energy: -83.813 Dist. restrs. and SS energy: 65.409 (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: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2409.976846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.976846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.741068 (E_RNA) where: Base-Base interactions energy: -1679.308 where: short stacking energy: -716.613 Base-Backbone interact. energy: 0.235 local terms energy: -739.667701 where: bonds (distance) C4'-P energy: -139.728 bonds (distance) P-C4' energy: -146.678 flat angles C4'-P-C4' energy: -159.171 flat angles P-C4'-P energy: -103.207 tors. eta vs tors. theta energy: -190.884 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -2240.599429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.599429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.107997 (E_RNA) where: Base-Base interactions energy: -1527.980 where: short stacking energy: -672.624 Base-Backbone interact. energy: -2.867 local terms energy: -719.261067 where: bonds (distance) C4'-P energy: -139.753 bonds (distance) P-C4' energy: -131.066 flat angles C4'-P-C4' energy: -160.584 flat angles P-C4'-P energy: -104.682 tors. eta vs tors. theta energy: -183.176 Dist. restrs. and SS energy: 9.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -2143.173999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.173999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.136572 (E_RNA) where: Base-Base interactions energy: -1500.217 where: short stacking energy: -604.236 Base-Backbone interact. energy: -2.951 local terms energy: -649.968293 where: bonds (distance) C4'-P energy: -110.135 bonds (distance) P-C4' energy: -153.647 flat angles C4'-P-C4' energy: -146.237 flat angles P-C4'-P energy: -93.605 tors. eta vs tors. theta energy: -146.345 Dist. restrs. and SS energy: 9.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -1945.394844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.394844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.674739 (E_RNA) where: Base-Base interactions energy: -1346.521 where: short stacking energy: -567.408 Base-Backbone interact. energy: 0.348 local terms energy: -625.501506 where: bonds (distance) C4'-P energy: -126.163 bonds (distance) P-C4' energy: -127.684 flat angles C4'-P-C4' energy: -149.887 flat angles P-C4'-P energy: -80.669 tors. eta vs tors. theta energy: -141.099 Dist. restrs. and SS energy: 26.280 (S_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: 127 Temperature: 1.157143 Total energy: -1868.908399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.908399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.915237 (E_RNA) where: Base-Base interactions energy: -1287.346 where: short stacking energy: -573.983 Base-Backbone interact. energy: 1.150 local terms energy: -613.719074 where: bonds (distance) C4'-P energy: -109.676 bonds (distance) P-C4' energy: -125.261 flat angles C4'-P-C4' energy: -152.193 flat angles P-C4'-P energy: -76.904 tors. eta vs tors. theta energy: -149.685 Dist. restrs. and SS energy: 31.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -1767.356269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.356269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.911130 (E_RNA) where: Base-Base interactions energy: -1220.951 where: short stacking energy: -515.196 Base-Backbone interact. energy: 1.047 local terms energy: -586.007583 where: bonds (distance) C4'-P energy: -90.937 bonds (distance) P-C4' energy: -135.691 flat angles C4'-P-C4' energy: -138.131 flat angles P-C4'-P energy: -98.206 tors. eta vs tors. theta energy: -123.042 Dist. restrs. and SS energy: 38.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -1808.748246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.748246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.817765 (E_RNA) where: Base-Base interactions energy: -1227.863 where: short stacking energy: -522.949 Base-Backbone interact. energy: -0.097 local terms energy: -598.857554 where: bonds (distance) C4'-P energy: -127.113 bonds (distance) P-C4' energy: -131.135 flat angles C4'-P-C4' energy: -136.148 flat angles P-C4'-P energy: -72.727 tors. eta vs tors. theta energy: -131.735 Dist. restrs. and SS energy: 18.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1454.951971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.951971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.511968 (E_RNA) where: Base-Base interactions energy: -1043.153 where: short stacking energy: -427.394 Base-Backbone interact. energy: 0.589 local terms energy: -475.947628 where: bonds (distance) C4'-P energy: -107.468 bonds (distance) P-C4' energy: -114.041 flat angles C4'-P-C4' energy: -105.999 flat angles P-C4'-P energy: -56.072 tors. eta vs tors. theta energy: -92.367 Dist. restrs. and SS energy: 63.560 (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: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2365.558861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.558861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.880110 (E_RNA) where: Base-Base interactions energy: -1636.256 where: short stacking energy: -703.862 Base-Backbone interact. energy: -0.090 local terms energy: -737.534018 where: bonds (distance) C4'-P energy: -147.461 bonds (distance) P-C4' energy: -153.845 flat angles C4'-P-C4' energy: -148.440 flat angles P-C4'-P energy: -100.823 tors. eta vs tors. theta energy: -186.965 Dist. restrs. and SS energy: 8.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -2258.735817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.735817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.668605 (E_RNA) where: Base-Base interactions energy: -1514.198 where: short stacking energy: -664.116 Base-Backbone interact. energy: -5.265 local terms energy: -750.205624 where: bonds (distance) C4'-P energy: -151.756 bonds (distance) P-C4' energy: -145.876 flat angles C4'-P-C4' energy: -165.621 flat angles P-C4'-P energy: -102.555 tors. eta vs tors. theta energy: -184.398 Dist. restrs. and SS energy: 10.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -2116.381853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.381853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.721731 (E_RNA) where: Base-Base interactions energy: -1463.106 where: short stacking energy: -620.210 Base-Backbone interact. energy: -4.062 local terms energy: -661.553913 where: bonds (distance) C4'-P energy: -140.367 bonds (distance) P-C4' energy: -137.845 flat angles C4'-P-C4' energy: -151.051 flat angles P-C4'-P energy: -74.846 tors. eta vs tors. theta energy: -157.444 Dist. restrs. and SS energy: 12.340 (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: 4 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -1936.526472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.526472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.369185 (E_RNA) where: Base-Base interactions energy: -1300.623 where: short stacking energy: -562.807 Base-Backbone interact. energy: 3.491 local terms energy: -667.236885 where: bonds (distance) C4'-P energy: -137.999 bonds (distance) P-C4' energy: -132.556 flat angles C4'-P-C4' energy: -149.320 flat angles P-C4'-P energy: -89.041 tors. eta vs tors. theta energy: -158.322 Dist. restrs. and SS energy: 27.843 (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: 7 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -1845.948008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.948008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.806709 (E_RNA) where: Base-Base interactions energy: -1266.333 where: short stacking energy: -562.000 Base-Backbone interact. energy: 1.564 local terms energy: -609.037677 where: bonds (distance) C4'-P energy: -115.692 bonds (distance) P-C4' energy: -132.110 flat angles C4'-P-C4' energy: -118.797 flat angles P-C4'-P energy: -92.013 tors. eta vs tors. theta energy: -150.426 Dist. restrs. and SS energy: 27.859 (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: 128 Temperature: 1.221429 Total energy: -1788.163036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.163036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.223205 (E_RNA) where: Base-Base interactions energy: -1238.108 where: short stacking energy: -505.561 Base-Backbone interact. energy: -4.548 local terms energy: -566.566844 where: bonds (distance) C4'-P energy: -122.167 bonds (distance) P-C4' energy: -125.217 flat angles C4'-P-C4' energy: -119.309 flat angles P-C4'-P energy: -70.761 tors. eta vs tors. theta energy: -129.113 Dist. restrs. and SS energy: 21.060 (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: 3 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -1812.481481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.481481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.028998 (E_RNA) where: Base-Base interactions energy: -1292.143 where: short stacking energy: -518.099 Base-Backbone interact. energy: -1.333 local terms energy: -534.553661 where: bonds (distance) C4'-P energy: -100.021 bonds (distance) P-C4' energy: -95.126 flat angles C4'-P-C4' energy: -117.676 flat angles P-C4'-P energy: -79.863 tors. eta vs tors. theta energy: -141.868 Dist. restrs. and SS energy: 15.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1449.078042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.078042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.870478 (E_RNA) where: Base-Base interactions energy: -1006.464 where: short stacking energy: -424.216 Base-Backbone interact. energy: 2.726 local terms energy: -501.132910 where: bonds (distance) C4'-P energy: -110.832 bonds (distance) P-C4' energy: -102.975 flat angles C4'-P-C4' energy: -129.204 flat angles P-C4'-P energy: -56.332 tors. eta vs tors. theta energy: -101.790 Dist. restrs. and SS energy: 55.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2349.717625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.717625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.135300 (E_RNA) where: Base-Base interactions energy: -1624.148 where: short stacking energy: -697.807 Base-Backbone interact. energy: -1.913 local terms energy: -733.074866 where: bonds (distance) C4'-P energy: -153.036 bonds (distance) P-C4' energy: -137.042 flat angles C4'-P-C4' energy: -170.086 flat angles P-C4'-P energy: -93.652 tors. eta vs tors. theta energy: -179.259 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: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -2199.566377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.566377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.063277 (E_RNA) where: Base-Base interactions energy: -1516.422 where: short stacking energy: -620.827 Base-Backbone interact. energy: -4.844 local terms energy: -686.797746 where: bonds (distance) C4'-P energy: -153.703 bonds (distance) P-C4' energy: -137.682 flat angles C4'-P-C4' energy: -137.454 flat angles P-C4'-P energy: -105.054 tors. eta vs tors. theta energy: -152.905 Dist. restrs. and SS energy: 8.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -2145.965141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.965141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.912506 (E_RNA) where: Base-Base interactions energy: -1459.559 where: short stacking energy: -635.985 Base-Backbone interact. energy: -4.997 local terms energy: -692.356385 where: bonds (distance) C4'-P energy: -124.285 bonds (distance) P-C4' energy: -135.334 flat angles C4'-P-C4' energy: -171.489 flat angles P-C4'-P energy: -97.034 tors. eta vs tors. theta energy: -164.215 Dist. restrs. and SS energy: 10.947 (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: 4 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -1958.114515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.114515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.462057 (E_RNA) where: Base-Base interactions energy: -1330.635 where: short stacking energy: -590.813 Base-Backbone interact. energy: 0.396 local terms energy: -649.223203 where: bonds (distance) C4'-P energy: -124.184 bonds (distance) P-C4' energy: -140.980 flat angles C4'-P-C4' energy: -142.067 flat angles P-C4'-P energy: -77.728 tors. eta vs tors. theta energy: -164.265 Dist. restrs. and SS energy: 21.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -1873.157540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.157540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.462199 (E_RNA) where: Base-Base interactions energy: -1307.812 where: short stacking energy: -556.212 Base-Backbone interact. energy: -1.614 local terms energy: -592.036381 where: bonds (distance) C4'-P energy: -114.703 bonds (distance) P-C4' energy: -128.468 flat angles C4'-P-C4' energy: -115.363 flat angles P-C4'-P energy: -83.856 tors. eta vs tors. theta energy: -149.647 Dist. restrs. and SS energy: 28.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -1831.847252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.847252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.659644 (E_RNA) where: Base-Base interactions energy: -1250.486 where: short stacking energy: -497.303 Base-Backbone interact. energy: -0.498 local terms energy: -595.675918 where: bonds (distance) C4'-P energy: -108.488 bonds (distance) P-C4' energy: -119.830 flat angles C4'-P-C4' energy: -133.733 flat angles P-C4'-P energy: -93.965 tors. eta vs tors. theta energy: -139.660 Dist. restrs. and SS energy: 14.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -1740.590923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.590923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.630636 (E_RNA) where: Base-Base interactions energy: -1234.076 where: short stacking energy: -497.608 Base-Backbone interact. energy: 1.177 local terms energy: -537.731224 where: bonds (distance) C4'-P energy: -103.759 bonds (distance) P-C4' energy: -117.440 flat angles C4'-P-C4' energy: -132.253 flat angles P-C4'-P energy: -62.580 tors. eta vs tors. theta energy: -121.698 Dist. restrs. and SS energy: 30.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1423.966603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.966603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.440018 (E_RNA) where: Base-Base interactions energy: -981.380 where: short stacking energy: -422.764 Base-Backbone interact. energy: -2.250 local terms energy: -495.810023 where: bonds (distance) C4'-P energy: -107.219 bonds (distance) P-C4' energy: -109.229 flat angles C4'-P-C4' energy: -108.989 flat angles P-C4'-P energy: -78.859 tors. eta vs tors. theta energy: -91.514 Dist. restrs. and SS energy: 55.473 (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: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2367.901759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.901759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.936749 (E_RNA) where: Base-Base interactions energy: -1644.266 where: short stacking energy: -731.781 Base-Backbone interact. energy: -0.618 local terms energy: -734.053288 where: bonds (distance) C4'-P energy: -131.317 bonds (distance) P-C4' energy: -140.138 flat angles C4'-P-C4' energy: -152.534 flat angles P-C4'-P energy: -113.073 tors. eta vs tors. theta energy: -196.991 Dist. restrs. and SS energy: 11.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -2181.909420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.909420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.530637 (E_RNA) where: Base-Base interactions energy: -1525.957 where: short stacking energy: -654.351 Base-Backbone interact. energy: 6.209 local terms energy: -673.783152 where: bonds (distance) C4'-P energy: -140.325 bonds (distance) P-C4' energy: -113.726 flat angles C4'-P-C4' energy: -164.080 flat angles P-C4'-P energy: -92.049 tors. eta vs tors. theta energy: -163.602 Dist. restrs. and SS energy: 11.621 (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: 8 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -2168.162397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.162397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.539523 (E_RNA) where: Base-Base interactions energy: -1481.074 where: short stacking energy: -660.878 Base-Backbone interact. energy: -3.113 local terms energy: -693.352744 where: bonds (distance) C4'-P energy: -133.097 bonds (distance) P-C4' energy: -129.890 flat angles C4'-P-C4' energy: -151.414 flat angles P-C4'-P energy: -91.592 tors. eta vs tors. theta energy: -187.359 Dist. restrs. and SS energy: 9.377 (S_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: 130 Temperature: 1.092857 Total energy: -1972.861784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.861784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.851691 (E_RNA) where: Base-Base interactions energy: -1350.231 where: short stacking energy: -562.066 Base-Backbone interact. energy: 3.948 local terms energy: -649.568604 where: bonds (distance) C4'-P energy: -140.359 bonds (distance) P-C4' energy: -131.217 flat angles C4'-P-C4' energy: -146.697 flat angles P-C4'-P energy: -85.549 tors. eta vs tors. theta energy: -145.747 Dist. restrs. and SS energy: 22.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -1932.234232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.234232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.877460 (E_RNA) where: Base-Base interactions energy: -1352.424 where: short stacking energy: -591.672 Base-Backbone interact. energy: -5.214 local terms energy: -604.240134 where: bonds (distance) C4'-P energy: -112.372 bonds (distance) P-C4' energy: -140.721 flat angles C4'-P-C4' energy: -121.354 flat angles P-C4'-P energy: -83.328 tors. eta vs tors. theta energy: -146.464 Dist. restrs. and SS energy: 29.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -1799.051354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.051354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.647122 (E_RNA) where: Base-Base interactions energy: -1239.155 where: short stacking energy: -522.626 Base-Backbone interact. energy: -3.374 local terms energy: -578.119094 where: bonds (distance) C4'-P energy: -123.244 bonds (distance) P-C4' energy: -135.597 flat angles C4'-P-C4' energy: -124.160 flat angles P-C4'-P energy: -68.036 tors. eta vs tors. theta energy: -127.081 Dist. restrs. and SS energy: 21.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -1711.537165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.537165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.245956 (E_RNA) where: Base-Base interactions energy: -1204.283 where: short stacking energy: -487.624 Base-Backbone interact. energy: 0.731 local terms energy: -537.693315 where: bonds (distance) C4'-P energy: -111.106 bonds (distance) P-C4' energy: -124.527 flat angles C4'-P-C4' energy: -136.405 flat angles P-C4'-P energy: -61.615 tors. eta vs tors. theta energy: -104.040 Dist. restrs. and SS energy: 29.709 (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: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1485.680132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.680132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.995644 (E_RNA) where: Base-Base interactions energy: -1032.182 where: short stacking energy: -442.284 Base-Backbone interact. energy: -1.517 local terms energy: -505.296993 where: bonds (distance) C4'-P energy: -105.741 bonds (distance) P-C4' energy: -119.321 flat angles C4'-P-C4' energy: -102.066 flat angles P-C4'-P energy: -75.764 tors. eta vs tors. theta energy: -102.405 Dist. restrs. and SS energy: 53.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2413.409803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.409803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.951272 (E_RNA) where: Base-Base interactions energy: -1656.170 where: short stacking energy: -725.798 Base-Backbone interact. energy: -2.119 local terms energy: -763.662844 where: bonds (distance) C4'-P energy: -151.906 bonds (distance) P-C4' energy: -158.704 flat angles C4'-P-C4' energy: -162.056 flat angles P-C4'-P energy: -95.732 tors. eta vs tors. theta energy: -195.265 Dist. restrs. and SS energy: 8.541 (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: 131 Temperature: 0.964286 Total energy: -2285.827174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.827174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.822225 (E_RNA) where: Base-Base interactions energy: -1587.867 where: short stacking energy: -710.204 Base-Backbone interact. energy: -2.305 local terms energy: -701.650769 where: bonds (distance) C4'-P energy: -134.878 bonds (distance) P-C4' energy: -122.453 flat angles C4'-P-C4' energy: -154.856 flat angles P-C4'-P energy: -101.763 tors. eta vs tors. theta energy: -187.701 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -2152.328513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.328513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.509741 (E_RNA) where: Base-Base interactions energy: -1515.043 where: short stacking energy: -614.431 Base-Backbone interact. energy: -1.089 local terms energy: -646.377894 where: bonds (distance) C4'-P energy: -121.119 bonds (distance) P-C4' energy: -118.747 flat angles C4'-P-C4' energy: -149.596 flat angles P-C4'-P energy: -95.153 tors. eta vs tors. theta energy: -161.763 Dist. restrs. and SS energy: 10.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -1956.359008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.359008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.836393 (E_RNA) where: Base-Base interactions energy: -1337.642 where: short stacking energy: -569.405 Base-Backbone interact. energy: -0.604 local terms energy: -639.591004 where: bonds (distance) C4'-P energy: -134.459 bonds (distance) P-C4' energy: -143.533 flat angles C4'-P-C4' energy: -128.156 flat angles P-C4'-P energy: -83.050 tors. eta vs tors. theta energy: -150.394 Dist. restrs. and SS energy: 21.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -1929.344989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.344989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.605424 (E_RNA) where: Base-Base interactions energy: -1330.224 where: short stacking energy: -560.300 Base-Backbone interact. energy: 3.821 local terms energy: -630.202818 where: bonds (distance) C4'-P energy: -122.381 bonds (distance) P-C4' energy: -120.369 flat angles C4'-P-C4' energy: -147.724 flat angles P-C4'-P energy: -87.582 tors. eta vs tors. theta energy: -152.148 Dist. restrs. and SS energy: 27.260 (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: 3 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -1796.893050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.893050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.636094 (E_RNA) where: Base-Base interactions energy: -1247.178 where: short stacking energy: -535.545 Base-Backbone interact. energy: -3.048 local terms energy: -570.410395 where: bonds (distance) C4'-P energy: -126.569 bonds (distance) P-C4' energy: -112.704 flat angles C4'-P-C4' energy: -127.412 flat angles P-C4'-P energy: -68.397 tors. eta vs tors. theta energy: -135.328 Dist. restrs. and SS energy: 23.743 (S_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: 131 Temperature: 1.285714 Total energy: -1786.775110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.775110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.670293 (E_RNA) where: Base-Base interactions energy: -1256.042 where: short stacking energy: -512.829 Base-Backbone interact. energy: -0.962 local terms energy: -553.666841 where: bonds (distance) C4'-P energy: -96.464 bonds (distance) P-C4' energy: -122.005 flat angles C4'-P-C4' energy: -117.377 flat angles P-C4'-P energy: -87.100 tors. eta vs tors. theta energy: -130.722 Dist. restrs. and SS energy: 23.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1442.479318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.479318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.288027 (E_RNA) where: Base-Base interactions energy: -1016.890 where: short stacking energy: -426.396 Base-Backbone interact. energy: 1.223 local terms energy: -485.621516 where: bonds (distance) C4'-P energy: -103.902 bonds (distance) P-C4' energy: -113.245 flat angles C4'-P-C4' energy: -120.256 flat angles P-C4'-P energy: -64.127 tors. eta vs tors. theta energy: -84.092 Dist. restrs. and SS energy: 58.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2406.578874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.578874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.084137 (E_RNA) where: Base-Base interactions energy: -1676.972 where: short stacking energy: -753.456 Base-Backbone interact. energy: -2.528 local terms energy: -735.584139 where: bonds (distance) C4'-P energy: -131.021 bonds (distance) P-C4' energy: -147.402 flat angles C4'-P-C4' energy: -162.857 flat angles P-C4'-P energy: -103.058 tors. eta vs tors. theta energy: -191.247 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -2277.779431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.779431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.517898 (E_RNA) where: Base-Base interactions energy: -1582.901 where: short stacking energy: -709.949 Base-Backbone interact. energy: -1.954 local terms energy: -702.662900 where: bonds (distance) C4'-P energy: -133.873 bonds (distance) P-C4' energy: -134.726 flat angles C4'-P-C4' energy: -160.277 flat angles P-C4'-P energy: -89.465 tors. eta vs tors. theta energy: -184.321 Dist. restrs. and SS energy: 9.738 (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: 2 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -2121.237030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.237030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.869967 (E_RNA) where: Base-Base interactions energy: -1467.796 where: short stacking energy: -617.481 Base-Backbone interact. energy: -0.577 local terms energy: -664.497097 where: bonds (distance) C4'-P energy: -146.578 bonds (distance) P-C4' energy: -132.490 flat angles C4'-P-C4' energy: -139.263 flat angles P-C4'-P energy: -90.434 tors. eta vs tors. theta energy: -155.732 Dist. restrs. and SS energy: 11.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -1998.736041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.736041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.974044 (E_RNA) where: Base-Base interactions energy: -1364.048 where: short stacking energy: -592.750 Base-Backbone interact. energy: 1.335 local terms energy: -654.261069 where: bonds (distance) C4'-P energy: -131.822 bonds (distance) P-C4' energy: -146.695 flat angles C4'-P-C4' energy: -141.998 flat angles P-C4'-P energy: -74.070 tors. eta vs tors. theta energy: -159.676 Dist. restrs. and SS energy: 18.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -1946.344670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.344670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.595796 (E_RNA) where: Base-Base interactions energy: -1347.612 where: short stacking energy: -593.809 Base-Backbone interact. energy: -2.570 local terms energy: -626.413497 where: bonds (distance) C4'-P energy: -121.002 bonds (distance) P-C4' energy: -126.719 flat angles C4'-P-C4' energy: -135.389 flat angles P-C4'-P energy: -92.432 tors. eta vs tors. theta energy: -150.871 Dist. restrs. and SS energy: 30.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -1815.826474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.826474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.945759 (E_RNA) where: Base-Base interactions energy: -1238.529 where: short stacking energy: -504.626 Base-Backbone interact. energy: -0.873 local terms energy: -590.543342 where: bonds (distance) C4'-P energy: -133.190 bonds (distance) P-C4' energy: -128.587 flat angles C4'-P-C4' energy: -134.134 flat angles P-C4'-P energy: -70.685 tors. eta vs tors. theta energy: -123.946 Dist. restrs. and SS energy: 14.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -1806.958440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.958440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.038727 (E_RNA) where: Base-Base interactions energy: -1235.804 where: short stacking energy: -548.271 Base-Backbone interact. energy: -2.770 local terms energy: -591.464629 where: bonds (distance) C4'-P energy: -120.275 bonds (distance) P-C4' energy: -136.712 flat angles C4'-P-C4' energy: -124.217 flat angles P-C4'-P energy: -73.082 tors. eta vs tors. theta energy: -137.178 Dist. restrs. and SS energy: 23.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1548.548568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.548568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.168524 (E_RNA) where: Base-Base interactions energy: -1089.008 where: short stacking energy: -464.559 Base-Backbone interact. energy: -0.120 local terms energy: -511.040187 where: bonds (distance) C4'-P energy: -110.453 bonds (distance) P-C4' energy: -106.048 flat angles C4'-P-C4' energy: -117.665 flat angles P-C4'-P energy: -69.266 tors. eta vs tors. theta energy: -107.608 Dist. restrs. and SS energy: 51.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2401.015025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.015025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.227302 (E_RNA) where: Base-Base interactions energy: -1667.624 where: short stacking energy: -732.082 Base-Backbone interact. energy: -3.438 local terms energy: -744.165247 where: bonds (distance) C4'-P energy: -130.534 bonds (distance) P-C4' energy: -151.930 flat angles C4'-P-C4' energy: -154.663 flat angles P-C4'-P energy: -105.594 tors. eta vs tors. theta energy: -201.445 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: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -2272.497553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.497553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.131382 (E_RNA) where: Base-Base interactions energy: -1562.731 where: short stacking energy: -706.859 Base-Backbone interact. energy: -2.467 local terms energy: -721.933216 where: bonds (distance) C4'-P energy: -155.965 bonds (distance) P-C4' energy: -139.184 flat angles C4'-P-C4' energy: -150.200 flat angles P-C4'-P energy: -93.327 tors. eta vs tors. theta energy: -183.257 Dist. restrs. and SS energy: 14.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -2115.295684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.295684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.807749 (E_RNA) where: Base-Base interactions energy: -1464.209 where: short stacking energy: -600.822 Base-Backbone interact. energy: -2.804 local terms energy: -659.795303 where: bonds (distance) C4'-P energy: -132.822 bonds (distance) P-C4' energy: -146.306 flat angles C4'-P-C4' energy: -139.129 flat angles P-C4'-P energy: -88.926 tors. eta vs tors. theta energy: -152.612 Dist. restrs. and SS energy: 11.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -1949.012435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.012435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.933907 (E_RNA) where: Base-Base interactions energy: -1323.979 where: short stacking energy: -579.272 Base-Backbone interact. energy: 0.433 local terms energy: -650.388227 where: bonds (distance) C4'-P energy: -116.782 bonds (distance) P-C4' energy: -140.605 flat angles C4'-P-C4' energy: -132.356 flat angles P-C4'-P energy: -98.669 tors. eta vs tors. theta energy: -161.977 Dist. restrs. and SS energy: 24.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -1979.891093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.891093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.741290 (E_RNA) where: Base-Base interactions energy: -1382.589 where: short stacking energy: -606.005 Base-Backbone interact. energy: -3.552 local terms energy: -626.600073 where: bonds (distance) C4'-P energy: -122.913 bonds (distance) P-C4' energy: -118.561 flat angles C4'-P-C4' energy: -145.663 flat angles P-C4'-P energy: -76.992 tors. eta vs tors. theta energy: -162.471 Dist. restrs. and SS energy: 32.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -1849.641928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.641928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.473730 (E_RNA) where: Base-Base interactions energy: -1297.755 where: short stacking energy: -549.488 Base-Backbone interact. energy: 3.001 local terms energy: -585.719177 where: bonds (distance) C4'-P energy: -111.145 bonds (distance) P-C4' energy: -125.118 flat angles C4'-P-C4' energy: -129.978 flat angles P-C4'-P energy: -80.053 tors. eta vs tors. theta energy: -139.425 Dist. restrs. and SS energy: 30.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -1708.426042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.426042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.470763 (E_RNA) where: Base-Base interactions energy: -1229.579 where: short stacking energy: -531.522 Base-Backbone interact. energy: -1.726 local terms energy: -500.165899 where: bonds (distance) C4'-P energy: -99.469 bonds (distance) P-C4' energy: -102.747 flat angles C4'-P-C4' energy: -121.689 flat angles P-C4'-P energy: -51.934 tors. eta vs tors. theta energy: -124.327 Dist. restrs. and SS energy: 23.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1523.876520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.876520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.327401 (E_RNA) where: Base-Base interactions energy: -1051.756 where: short stacking energy: -437.863 Base-Backbone interact. energy: -3.104 local terms energy: -522.466911 where: bonds (distance) C4'-P energy: -114.635 bonds (distance) P-C4' energy: -114.660 flat angles C4'-P-C4' energy: -121.996 flat angles P-C4'-P energy: -58.523 tors. eta vs tors. theta energy: -112.653 Dist. restrs. and SS energy: 53.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2377.820014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.820014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.669450 (E_RNA) where: Base-Base interactions energy: -1653.649 where: short stacking energy: -729.427 Base-Backbone interact. energy: -5.773 local terms energy: -730.247780 where: bonds (distance) C4'-P energy: -148.866 bonds (distance) P-C4' energy: -138.369 flat angles C4'-P-C4' energy: -154.877 flat angles P-C4'-P energy: -96.217 tors. eta vs tors. theta energy: -191.919 Dist. restrs. and SS energy: 11.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -2215.391379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.391379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.900624 (E_RNA) where: Base-Base interactions energy: -1530.403 where: short stacking energy: -676.181 Base-Backbone interact. energy: 1.818 local terms energy: -698.316247 where: bonds (distance) C4'-P energy: -145.844 bonds (distance) P-C4' energy: -138.388 flat angles C4'-P-C4' energy: -146.404 flat angles P-C4'-P energy: -84.278 tors. eta vs tors. theta energy: -183.403 Dist. restrs. and SS energy: 11.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -2134.813787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.813787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.514445 (E_RNA) where: Base-Base interactions energy: -1504.290 where: short stacking energy: -594.062 Base-Backbone interact. energy: -0.194 local terms energy: -639.030372 where: bonds (distance) C4'-P energy: -131.304 bonds (distance) P-C4' energy: -134.612 flat angles C4'-P-C4' energy: -133.154 flat angles P-C4'-P energy: -94.346 tors. eta vs tors. theta energy: -145.614 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: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -1956.102277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.102277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.041490 (E_RNA) where: Base-Base interactions energy: -1344.915 where: short stacking energy: -587.205 Base-Backbone interact. energy: -2.551 local terms energy: -632.575367 where: bonds (distance) C4'-P energy: -114.436 bonds (distance) P-C4' energy: -144.515 flat angles C4'-P-C4' energy: -139.798 flat angles P-C4'-P energy: -84.320 tors. eta vs tors. theta energy: -149.506 Dist. restrs. and SS energy: 23.939 (S_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: 134 Temperature: 1.157143 Total energy: -2011.133271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.133271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.555921 (E_RNA) where: Base-Base interactions energy: -1394.881 where: short stacking energy: -614.663 Base-Backbone interact. energy: -3.167 local terms energy: -641.507935 where: bonds (distance) C4'-P energy: -117.147 bonds (distance) P-C4' energy: -120.363 flat angles C4'-P-C4' energy: -153.080 flat angles P-C4'-P energy: -88.708 tors. eta vs tors. theta energy: -162.211 Dist. restrs. and SS energy: 28.423 (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: 6 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -1891.083180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.083180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.486617 (E_RNA) where: Base-Base interactions energy: -1335.263 where: short stacking energy: -575.004 Base-Backbone interact. energy: -2.841 local terms energy: -582.382634 where: bonds (distance) C4'-P energy: -131.980 bonds (distance) P-C4' energy: -123.327 flat angles C4'-P-C4' energy: -127.685 flat angles P-C4'-P energy: -65.749 tors. eta vs tors. theta energy: -133.642 Dist. restrs. and SS energy: 29.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -1736.221535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.221535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.735847 (E_RNA) where: Base-Base interactions energy: -1217.432 where: short stacking energy: -509.234 Base-Backbone interact. energy: -2.329 local terms energy: -538.974746 where: bonds (distance) C4'-P energy: -119.585 bonds (distance) P-C4' energy: -111.216 flat angles C4'-P-C4' energy: -111.269 flat angles P-C4'-P energy: -72.567 tors. eta vs tors. theta energy: -124.339 Dist. restrs. and SS energy: 22.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1460.547235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.547235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.484067 (E_RNA) where: Base-Base interactions energy: -1026.519 where: short stacking energy: -417.013 Base-Backbone interact. energy: -0.657 local terms energy: -474.308339 where: bonds (distance) C4'-P energy: -119.650 bonds (distance) P-C4' energy: -106.949 flat angles C4'-P-C4' energy: -100.238 flat angles P-C4'-P energy: -48.162 tors. eta vs tors. theta energy: -99.309 Dist. restrs. and SS energy: 40.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2391.479557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.479557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.321457 (E_RNA) where: Base-Base interactions energy: -1653.073 where: short stacking energy: -717.802 Base-Backbone interact. energy: -2.146 local terms energy: -749.102614 where: bonds (distance) C4'-P energy: -156.363 bonds (distance) P-C4' energy: -145.163 flat angles C4'-P-C4' energy: -143.053 flat angles P-C4'-P energy: -111.972 tors. eta vs tors. theta energy: -192.553 Dist. restrs. and SS energy: 12.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -2230.624630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.624630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.988534 (E_RNA) where: Base-Base interactions energy: -1520.765 where: short stacking energy: -644.041 Base-Backbone interact. energy: -2.074 local terms energy: -720.149696 where: bonds (distance) C4'-P energy: -147.897 bonds (distance) P-C4' energy: -151.663 flat angles C4'-P-C4' energy: -158.814 flat angles P-C4'-P energy: -88.614 tors. eta vs tors. theta energy: -173.162 Dist. restrs. and SS energy: 12.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -2149.074547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.074547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.830046 (E_RNA) where: Base-Base interactions energy: -1493.080 where: short stacking energy: -613.996 Base-Backbone interact. energy: -2.139 local terms energy: -662.610883 where: bonds (distance) C4'-P energy: -131.281 bonds (distance) P-C4' energy: -132.764 flat angles C4'-P-C4' energy: -145.732 flat angles P-C4'-P energy: -90.355 tors. eta vs tors. theta energy: -162.479 Dist. restrs. and SS energy: 8.755 (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: 4 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -1990.539136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.539136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.263961 (E_RNA) where: Base-Base interactions energy: -1376.488 where: short stacking energy: -611.049 Base-Backbone interact. energy: -1.992 local terms energy: -629.784229 where: bonds (distance) C4'-P energy: -130.881 bonds (distance) P-C4' energy: -126.684 flat angles C4'-P-C4' energy: -134.265 flat angles P-C4'-P energy: -93.425 tors. eta vs tors. theta energy: -144.529 Dist. restrs. and SS energy: 17.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -1938.463479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.463479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.730658 (E_RNA) where: Base-Base interactions energy: -1361.077 where: short stacking energy: -567.896 Base-Backbone interact. energy: -2.121 local terms energy: -600.533225 where: bonds (distance) C4'-P energy: -109.021 bonds (distance) P-C4' energy: -111.307 flat angles C4'-P-C4' energy: -150.163 flat angles P-C4'-P energy: -77.768 tors. eta vs tors. theta energy: -152.274 Dist. restrs. and SS energy: 25.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -1785.643204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.643204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.182438 (E_RNA) where: Base-Base interactions energy: -1267.741 where: short stacking energy: -538.552 Base-Backbone interact. energy: -3.003 local terms energy: -536.438128 where: bonds (distance) C4'-P energy: -100.896 bonds (distance) P-C4' energy: -119.110 flat angles C4'-P-C4' energy: -103.134 flat angles P-C4'-P energy: -76.650 tors. eta vs tors. theta energy: -136.648 Dist. restrs. and SS energy: 21.539 (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: 3 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -1702.938013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.938013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.820476 (E_RNA) where: Base-Base interactions energy: -1170.119 where: short stacking energy: -496.974 Base-Backbone interact. energy: -1.670 local terms energy: -557.031540 where: bonds (distance) C4'-P energy: -129.347 bonds (distance) P-C4' energy: -104.424 flat angles C4'-P-C4' energy: -128.738 flat angles P-C4'-P energy: -69.278 tors. eta vs tors. theta energy: -125.246 Dist. restrs. and SS energy: 25.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1498.985166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.985166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.552825 (E_RNA) where: Base-Base interactions energy: -1053.214 where: short stacking energy: -435.667 Base-Backbone interact. energy: -3.516 local terms energy: -486.822359 where: bonds (distance) C4'-P energy: -106.621 bonds (distance) P-C4' energy: -116.484 flat angles C4'-P-C4' energy: -98.394 flat angles P-C4'-P energy: -75.074 tors. eta vs tors. theta energy: -90.249 Dist. restrs. and SS energy: 44.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2373.878288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.878288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.395279 (E_RNA) where: Base-Base interactions energy: -1661.164 where: short stacking energy: -713.865 Base-Backbone interact. energy: -0.987 local terms energy: -722.243899 where: bonds (distance) C4'-P energy: -145.713 bonds (distance) P-C4' energy: -139.496 flat angles C4'-P-C4' energy: -148.805 flat angles P-C4'-P energy: -96.636 tors. eta vs tors. theta energy: -191.593 Dist. restrs. and SS energy: 10.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -2228.761757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.761757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.584069 (E_RNA) where: Base-Base interactions energy: -1540.193 where: short stacking energy: -645.845 Base-Backbone interact. energy: -0.228 local terms energy: -700.163466 where: bonds (distance) C4'-P energy: -135.031 bonds (distance) P-C4' energy: -146.530 flat angles C4'-P-C4' energy: -153.793 flat angles P-C4'-P energy: -99.330 tors. eta vs tors. theta energy: -165.480 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: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -2177.941757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.941757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.837652 (E_RNA) where: Base-Base interactions energy: -1519.091 where: short stacking energy: -641.363 Base-Backbone interact. energy: -1.077 local terms energy: -665.670261 where: bonds (distance) C4'-P energy: -120.435 bonds (distance) P-C4' energy: -134.565 flat angles C4'-P-C4' energy: -147.850 flat angles P-C4'-P energy: -96.600 tors. eta vs tors. theta energy: -166.219 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: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -2028.800918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.800918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.899701 (E_RNA) where: Base-Base interactions energy: -1385.095 where: short stacking energy: -599.304 Base-Backbone interact. energy: -2.178 local terms energy: -656.627112 where: bonds (distance) C4'-P energy: -130.376 bonds (distance) P-C4' energy: -136.866 flat angles C4'-P-C4' energy: -140.710 flat angles P-C4'-P energy: -84.690 tors. eta vs tors. theta energy: -163.985 Dist. restrs. and SS energy: 15.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -1963.906019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.906019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.413141 (E_RNA) where: Base-Base interactions energy: -1347.007 where: short stacking energy: -581.959 Base-Backbone interact. energy: 3.273 local terms energy: -643.679244 where: bonds (distance) C4'-P energy: -118.970 bonds (distance) P-C4' energy: -137.542 flat angles C4'-P-C4' energy: -136.019 flat angles P-C4'-P energy: -95.153 tors. eta vs tors. theta energy: -155.996 Dist. restrs. and SS energy: 23.507 (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: 6 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -1816.456524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.456524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.692786 (E_RNA) where: Base-Base interactions energy: -1253.500 where: short stacking energy: -511.575 Base-Backbone interact. energy: -0.004 local terms energy: -578.188658 where: bonds (distance) C4'-P energy: -132.467 bonds (distance) P-C4' energy: -121.742 flat angles C4'-P-C4' energy: -131.367 flat angles P-C4'-P energy: -63.226 tors. eta vs tors. theta energy: -129.387 Dist. restrs. and SS energy: 15.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -1764.320424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.320424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.564415 (E_RNA) where: Base-Base interactions energy: -1224.345 where: short stacking energy: -526.839 Base-Backbone interact. energy: -0.760 local terms energy: -566.459489 where: bonds (distance) C4'-P energy: -105.908 bonds (distance) P-C4' energy: -116.958 flat angles C4'-P-C4' energy: -121.074 flat angles P-C4'-P energy: -80.309 tors. eta vs tors. theta energy: -142.211 Dist. restrs. and SS energy: 27.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1490.624157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.624157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.740530 (E_RNA) where: Base-Base interactions energy: -1050.881 where: short stacking energy: -402.814 Base-Backbone interact. energy: -2.376 local terms energy: -504.483583 where: bonds (distance) C4'-P energy: -101.481 bonds (distance) P-C4' energy: -118.181 flat angles C4'-P-C4' energy: -118.366 flat angles P-C4'-P energy: -63.652 tors. eta vs tors. theta energy: -102.803 Dist. restrs. and SS energy: 67.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2398.350988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.350988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.547772 (E_RNA) where: Base-Base interactions energy: -1656.673 where: short stacking energy: -719.573 Base-Backbone interact. energy: 0.349 local terms energy: -754.224309 where: bonds (distance) C4'-P energy: -155.216 bonds (distance) P-C4' energy: -152.540 flat angles C4'-P-C4' energy: -147.759 flat angles P-C4'-P energy: -116.397 tors. eta vs tors. theta energy: -182.312 Dist. restrs. and SS energy: 12.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -2261.006590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.006590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.622130 (E_RNA) where: Base-Base interactions energy: -1548.526 where: short stacking energy: -694.299 Base-Backbone interact. energy: -5.046 local terms energy: -722.050203 where: bonds (distance) C4'-P energy: -134.782 bonds (distance) P-C4' energy: -145.131 flat angles C4'-P-C4' energy: -158.480 flat angles P-C4'-P energy: -102.249 tors. eta vs tors. theta energy: -181.408 Dist. restrs. and SS energy: 14.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -2202.720764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.720764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.090920 (E_RNA) where: Base-Base interactions energy: -1519.226 where: short stacking energy: -657.924 Base-Backbone interact. energy: -1.912 local terms energy: -689.953432 where: bonds (distance) C4'-P energy: -130.735 bonds (distance) P-C4' energy: -148.106 flat angles C4'-P-C4' energy: -142.045 flat angles P-C4'-P energy: -86.762 tors. eta vs tors. theta energy: -182.306 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -2027.544326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.544326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.085343 (E_RNA) where: Base-Base interactions energy: -1388.836 where: short stacking energy: -611.782 Base-Backbone interact. energy: -2.184 local terms energy: -661.065486 where: bonds (distance) C4'-P energy: -115.121 bonds (distance) P-C4' energy: -149.585 flat angles C4'-P-C4' energy: -144.384 flat angles P-C4'-P energy: -94.139 tors. eta vs tors. theta energy: -157.836 Dist. restrs. and SS energy: 24.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -1904.565732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.565732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.217142 (E_RNA) where: Base-Base interactions energy: -1301.468 where: short stacking energy: -561.032 Base-Backbone interact. energy: 3.462 local terms energy: -627.211665 where: bonds (distance) C4'-P energy: -120.816 bonds (distance) P-C4' energy: -125.708 flat angles C4'-P-C4' energy: -142.281 flat angles P-C4'-P energy: -93.957 tors. eta vs tors. theta energy: -144.451 Dist. restrs. and SS energy: 20.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -1825.225029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.225029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.776581 (E_RNA) where: Base-Base interactions energy: -1249.374 where: short stacking energy: -530.439 Base-Backbone interact. energy: -2.464 local terms energy: -592.938811 where: bonds (distance) C4'-P energy: -118.715 bonds (distance) P-C4' energy: -122.908 flat angles C4'-P-C4' energy: -115.140 flat angles P-C4'-P energy: -82.304 tors. eta vs tors. theta energy: -153.872 Dist. restrs. and SS energy: 19.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -1719.854485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.854485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.399453 (E_RNA) where: Base-Base interactions energy: -1175.459 where: short stacking energy: -516.397 Base-Backbone interact. energy: 1.917 local terms energy: -582.858031 where: bonds (distance) C4'-P energy: -123.780 bonds (distance) P-C4' energy: -118.700 flat angles C4'-P-C4' energy: -129.509 flat angles P-C4'-P energy: -71.909 tors. eta vs tors. theta energy: -138.960 Dist. restrs. and SS energy: 36.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1414.443878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.443878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.389632 (E_RNA) where: Base-Base interactions energy: -997.433 where: short stacking energy: -409.028 Base-Backbone interact. energy: 0.566 local terms energy: -467.522737 where: bonds (distance) C4'-P energy: -101.922 bonds (distance) P-C4' energy: -117.161 flat angles C4'-P-C4' energy: -106.278 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -98.110 Dist. restrs. and SS energy: 49.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2399.270354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.270354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.274936 (E_RNA) where: Base-Base interactions energy: -1659.525 where: short stacking energy: -710.264 Base-Backbone interact. energy: -0.510 local terms energy: -750.239353 where: bonds (distance) C4'-P energy: -140.649 bonds (distance) P-C4' energy: -162.002 flat angles C4'-P-C4' energy: -158.466 flat angles P-C4'-P energy: -102.034 tors. eta vs tors. theta energy: -187.088 Dist. restrs. and SS energy: 11.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -2299.021983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.021983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.113643 (E_RNA) where: Base-Base interactions energy: -1601.813 where: short stacking energy: -720.691 Base-Backbone interact. energy: -2.287 local terms energy: -708.014050 where: bonds (distance) C4'-P energy: -142.825 bonds (distance) P-C4' energy: -137.196 flat angles C4'-P-C4' energy: -148.522 flat angles P-C4'-P energy: -92.760 tors. eta vs tors. theta energy: -186.711 Dist. restrs. and SS energy: 13.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -2131.324289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.324289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.466638 (E_RNA) where: Base-Base interactions energy: -1491.660 where: short stacking energy: -627.498 Base-Backbone interact. energy: 0.426 local terms energy: -654.232811 where: bonds (distance) C4'-P energy: -137.421 bonds (distance) P-C4' energy: -131.615 flat angles C4'-P-C4' energy: -126.665 flat angles P-C4'-P energy: -93.971 tors. eta vs tors. theta energy: -164.561 Dist. restrs. and SS energy: 14.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -2064.032705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.032705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.448643 (E_RNA) where: Base-Base interactions energy: -1423.364 where: short stacking energy: -605.814 Base-Backbone interact. energy: -1.773 local terms energy: -656.312475 where: bonds (distance) C4'-P energy: -132.534 bonds (distance) P-C4' energy: -133.202 flat angles C4'-P-C4' energy: -132.908 flat angles P-C4'-P energy: -96.327 tors. eta vs tors. theta energy: -161.341 Dist. restrs. and SS energy: 17.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -1899.293506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.293506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.530505 (E_RNA) where: Base-Base interactions energy: -1292.130 where: short stacking energy: -571.139 Base-Backbone interact. energy: -3.679 local terms energy: -620.721298 where: bonds (distance) C4'-P energy: -128.110 bonds (distance) P-C4' energy: -131.838 flat angles C4'-P-C4' energy: -125.772 flat angles P-C4'-P energy: -86.699 tors. eta vs tors. theta energy: -148.302 Dist. restrs. and SS energy: 17.237 (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: 6 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -1850.233942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.233942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.867152 (E_RNA) where: Base-Base interactions energy: -1284.789 where: short stacking energy: -542.411 Base-Backbone interact. energy: 2.194 local terms energy: -586.272809 where: bonds (distance) C4'-P energy: -117.865 bonds (distance) P-C4' energy: -114.064 flat angles C4'-P-C4' energy: -126.142 flat angles P-C4'-P energy: -89.933 tors. eta vs tors. theta energy: -138.269 Dist. restrs. and SS energy: 18.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -1736.391909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.391909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.443411 (E_RNA) where: Base-Base interactions energy: -1179.264 where: short stacking energy: -517.434 Base-Backbone interact. energy: 0.152 local terms energy: -584.331291 where: bonds (distance) C4'-P energy: -105.102 bonds (distance) P-C4' energy: -132.970 flat angles C4'-P-C4' energy: -128.994 flat angles P-C4'-P energy: -79.089 tors. eta vs tors. theta energy: -138.176 Dist. restrs. and SS energy: 27.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1470.711182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.711182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.998850 (E_RNA) where: Base-Base interactions energy: -1021.610 where: short stacking energy: -444.993 Base-Backbone interact. energy: 5.423 local terms energy: -504.812629 where: bonds (distance) C4'-P energy: -79.606 bonds (distance) P-C4' energy: -136.370 flat angles C4'-P-C4' energy: -126.775 flat angles P-C4'-P energy: -60.339 tors. eta vs tors. theta energy: -101.723 Dist. restrs. and SS energy: 50.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2394.823395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.823395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.031790 (E_RNA) where: Base-Base interactions energy: -1634.837 where: short stacking energy: -702.254 Base-Backbone interact. energy: -3.990 local terms energy: -766.204951 where: bonds (distance) C4'-P energy: -159.136 bonds (distance) P-C4' energy: -161.191 flat angles C4'-P-C4' energy: -152.755 flat angles P-C4'-P energy: -106.547 tors. eta vs tors. theta energy: -186.575 Dist. restrs. and SS energy: 10.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -2282.250581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.250581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.985201 (E_RNA) where: Base-Base interactions energy: -1572.899 where: short stacking energy: -697.322 Base-Backbone interact. energy: 0.619 local terms energy: -723.705384 where: bonds (distance) C4'-P energy: -130.783 bonds (distance) P-C4' energy: -145.926 flat angles C4'-P-C4' energy: -159.861 flat angles P-C4'-P energy: -104.532 tors. eta vs tors. theta energy: -182.604 Dist. restrs. and SS energy: 13.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -2154.186309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.186309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.629451 (E_RNA) where: Base-Base interactions energy: -1499.293 where: short stacking energy: -627.276 Base-Backbone interact. energy: -2.648 local terms energy: -660.687618 where: bonds (distance) C4'-P energy: -130.459 bonds (distance) P-C4' energy: -130.964 flat angles C4'-P-C4' energy: -145.306 flat angles P-C4'-P energy: -86.485 tors. eta vs tors. theta energy: -167.474 Dist. restrs. and SS energy: 8.443 (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: 7 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -2031.378432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.378432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.391287 (E_RNA) where: Base-Base interactions energy: -1380.290 where: short stacking energy: -596.239 Base-Backbone interact. energy: -4.476 local terms energy: -664.625032 where: bonds (distance) C4'-P energy: -136.415 bonds (distance) P-C4' energy: -136.275 flat angles C4'-P-C4' energy: -144.486 flat angles P-C4'-P energy: -99.854 tors. eta vs tors. theta energy: -147.595 Dist. restrs. and SS energy: 18.013 (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: 139 Temperature: 1.157143 Total energy: -1903.674362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.674362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.399579 (E_RNA) where: Base-Base interactions energy: -1328.748 where: short stacking energy: -553.539 Base-Backbone interact. energy: -0.334 local terms energy: -600.317022 where: bonds (distance) C4'-P energy: -112.513 bonds (distance) P-C4' energy: -118.197 flat angles C4'-P-C4' energy: -145.411 flat angles P-C4'-P energy: -85.147 tors. eta vs tors. theta energy: -139.049 Dist. restrs. and SS energy: 25.725 (S_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: 139 Temperature: 1.221429 Total energy: -1835.696770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.696770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.279796 (E_RNA) where: Base-Base interactions energy: -1312.665 where: short stacking energy: -545.157 Base-Backbone interact. energy: -2.782 local terms energy: -534.833095 where: bonds (distance) C4'-P energy: -112.946 bonds (distance) P-C4' energy: -91.058 flat angles C4'-P-C4' energy: -122.441 flat angles P-C4'-P energy: -63.373 tors. eta vs tors. theta energy: -145.015 Dist. restrs. and SS energy: 14.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -1742.299672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.299672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.419093 (E_RNA) where: Base-Base interactions energy: -1186.582 where: short stacking energy: -515.881 Base-Backbone interact. energy: 4.586 local terms energy: -585.423030 where: bonds (distance) C4'-P energy: -124.132 bonds (distance) P-C4' energy: -126.651 flat angles C4'-P-C4' energy: -133.520 flat angles P-C4'-P energy: -66.428 tors. eta vs tors. theta energy: -134.692 Dist. restrs. and SS energy: 25.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1390.898170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.898170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.736755 (E_RNA) where: Base-Base interactions energy: -971.832 where: short stacking energy: -400.694 Base-Backbone interact. energy: 0.698 local terms energy: -464.603101 where: bonds (distance) C4'-P energy: -105.019 bonds (distance) P-C4' energy: -93.620 flat angles C4'-P-C4' energy: -117.688 flat angles P-C4'-P energy: -72.068 tors. eta vs tors. theta energy: -76.208 Dist. restrs. and SS energy: 44.839 (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: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2370.790863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.790863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.282165 (E_RNA) where: Base-Base interactions energy: -1640.996 where: short stacking energy: -693.367 Base-Backbone interact. energy: -3.377 local terms energy: -734.908468 where: bonds (distance) C4'-P energy: -133.003 bonds (distance) P-C4' energy: -148.033 flat angles C4'-P-C4' energy: -168.686 flat angles P-C4'-P energy: -105.837 tors. eta vs tors. theta energy: -179.350 Dist. restrs. and SS energy: 8.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -2279.724119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.724119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.499127 (E_RNA) where: Base-Base interactions energy: -1584.527 where: short stacking energy: -675.442 Base-Backbone interact. energy: -2.920 local terms energy: -701.052438 where: bonds (distance) C4'-P energy: -121.105 bonds (distance) P-C4' energy: -155.529 flat angles C4'-P-C4' energy: -155.146 flat angles P-C4'-P energy: -92.627 tors. eta vs tors. theta energy: -176.646 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: 2 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -2116.741934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.741934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.953946 (E_RNA) where: Base-Base interactions energy: -1478.997 where: short stacking energy: -623.131 Base-Backbone interact. energy: -2.852 local terms energy: -644.104941 where: bonds (distance) C4'-P energy: -125.039 bonds (distance) P-C4' energy: -138.050 flat angles C4'-P-C4' energy: -135.630 flat angles P-C4'-P energy: -90.923 tors. eta vs tors. theta energy: -154.463 Dist. restrs. and SS energy: 9.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -2046.624777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.624777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.448767 (E_RNA) where: Base-Base interactions energy: -1408.867 where: short stacking energy: -590.349 Base-Backbone interact. energy: 1.450 local terms energy: -658.031294 where: bonds (distance) C4'-P energy: -140.673 bonds (distance) P-C4' energy: -122.724 flat angles C4'-P-C4' energy: -147.945 flat angles P-C4'-P energy: -93.178 tors. eta vs tors. theta energy: -153.511 Dist. restrs. and SS energy: 18.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -1958.799529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.799529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.301627 (E_RNA) where: Base-Base interactions energy: -1354.963 where: short stacking energy: -561.762 Base-Backbone interact. energy: -1.539 local terms energy: -624.800138 where: bonds (distance) C4'-P energy: -123.675 bonds (distance) P-C4' energy: -140.265 flat angles C4'-P-C4' energy: -140.308 flat angles P-C4'-P energy: -73.169 tors. eta vs tors. theta energy: -147.383 Dist. restrs. and SS energy: 22.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -1839.072937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.072937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.517966 (E_RNA) where: Base-Base interactions energy: -1254.370 where: short stacking energy: -535.182 Base-Backbone interact. energy: -5.211 local terms energy: -598.937002 where: bonds (distance) C4'-P energy: -123.620 bonds (distance) P-C4' energy: -124.496 flat angles C4'-P-C4' energy: -136.090 flat angles P-C4'-P energy: -69.585 tors. eta vs tors. theta energy: -145.147 Dist. restrs. and SS energy: 19.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -1748.284793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.284793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.185389 (E_RNA) where: Base-Base interactions energy: -1236.915 where: short stacking energy: -527.084 Base-Backbone interact. energy: -2.547 local terms energy: -527.723704 where: bonds (distance) C4'-P energy: -110.226 bonds (distance) P-C4' energy: -111.326 flat angles C4'-P-C4' energy: -117.285 flat angles P-C4'-P energy: -58.233 tors. eta vs tors. theta energy: -130.655 Dist. restrs. and SS energy: 18.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1417.304311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.304311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.053805 (E_RNA) where: Base-Base interactions energy: -954.598 where: short stacking energy: -382.445 Base-Backbone interact. energy: -1.559 local terms energy: -495.897716 where: bonds (distance) C4'-P energy: -111.918 bonds (distance) P-C4' energy: -123.741 flat angles C4'-P-C4' energy: -121.243 flat angles P-C4'-P energy: -71.202 tors. eta vs tors. theta energy: -67.793 Dist. restrs. and SS energy: 34.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2431.715945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.715945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.843975 (E_RNA) where: Base-Base interactions energy: -1699.271 where: short stacking energy: -710.875 Base-Backbone interact. energy: -3.020 local terms energy: -736.552668 where: bonds (distance) C4'-P energy: -145.567 bonds (distance) P-C4' energy: -143.455 flat angles C4'-P-C4' energy: -164.428 flat angles P-C4'-P energy: -94.687 tors. eta vs tors. theta energy: -188.416 Dist. restrs. and SS energy: 7.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -2248.128708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.128708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.147642 (E_RNA) where: Base-Base interactions energy: -1553.902 where: short stacking energy: -652.804 Base-Backbone interact. energy: -2.836 local terms energy: -699.409432 where: bonds (distance) C4'-P energy: -129.613 bonds (distance) P-C4' energy: -147.038 flat angles C4'-P-C4' energy: -153.601 flat angles P-C4'-P energy: -100.498 tors. eta vs tors. theta energy: -168.659 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -2163.105437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.105437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.803560 (E_RNA) where: Base-Base interactions energy: -1494.393 where: short stacking energy: -664.305 Base-Backbone interact. energy: -2.269 local terms energy: -678.142280 where: bonds (distance) C4'-P energy: -134.870 bonds (distance) P-C4' energy: -127.805 flat angles C4'-P-C4' energy: -146.180 flat angles P-C4'-P energy: -97.565 tors. eta vs tors. theta energy: -171.723 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: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -2032.461752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.461752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.497010 (E_RNA) where: Base-Base interactions energy: -1413.842 where: short stacking energy: -599.138 Base-Backbone interact. energy: -3.606 local terms energy: -639.048450 where: bonds (distance) C4'-P energy: -114.460 bonds (distance) P-C4' energy: -141.920 flat angles C4'-P-C4' energy: -158.534 flat angles P-C4'-P energy: -64.491 tors. eta vs tors. theta energy: -159.643 Dist. restrs. and SS energy: 24.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -1945.057107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.057107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.583940 (E_RNA) where: Base-Base interactions energy: -1381.534 where: short stacking energy: -577.601 Base-Backbone interact. energy: -2.317 local terms energy: -581.733772 where: bonds (distance) C4'-P energy: -122.036 bonds (distance) P-C4' energy: -114.547 flat angles C4'-P-C4' energy: -125.243 flat angles P-C4'-P energy: -74.146 tors. eta vs tors. theta energy: -145.761 Dist. restrs. and SS energy: 20.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -1834.677777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.677777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.215159 (E_RNA) where: Base-Base interactions energy: -1280.214 where: short stacking energy: -560.151 Base-Backbone interact. energy: 0.879 local terms energy: -580.880270 where: bonds (distance) C4'-P energy: -111.032 bonds (distance) P-C4' energy: -131.428 flat angles C4'-P-C4' energy: -125.869 flat angles P-C4'-P energy: -78.967 tors. eta vs tors. theta energy: -133.584 Dist. restrs. and SS energy: 25.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -1791.719639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.719639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.191568 (E_RNA) where: Base-Base interactions energy: -1271.607 where: short stacking energy: -517.898 Base-Backbone interact. energy: 3.113 local terms energy: -539.697805 where: bonds (distance) C4'-P energy: -117.863 bonds (distance) P-C4' energy: -119.334 flat angles C4'-P-C4' energy: -119.955 flat angles P-C4'-P energy: -47.483 tors. eta vs tors. theta energy: -135.062 Dist. restrs. and SS energy: 16.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1466.756657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.756657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.874571 (E_RNA) where: Base-Base interactions energy: -1052.531 where: short stacking energy: -450.083 Base-Backbone interact. energy: 3.037 local terms energy: -455.380827 where: bonds (distance) C4'-P energy: -118.612 bonds (distance) P-C4' energy: -110.140 flat angles C4'-P-C4' energy: -97.192 flat angles P-C4'-P energy: -40.896 tors. eta vs tors. theta energy: -88.541 Dist. restrs. and SS energy: 38.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2399.087643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.087643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.258171 (E_RNA) where: Base-Base interactions energy: -1659.554 where: short stacking energy: -715.000 Base-Backbone interact. energy: -1.926 local terms energy: -747.778108 where: bonds (distance) C4'-P energy: -137.890 bonds (distance) P-C4' energy: -158.809 flat angles C4'-P-C4' energy: -164.449 flat angles P-C4'-P energy: -104.121 tors. eta vs tors. theta energy: -182.509 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: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -2276.694764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.694764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.197741 (E_RNA) where: Base-Base interactions energy: -1605.488 where: short stacking energy: -690.679 Base-Backbone interact. energy: -2.082 local terms energy: -678.627195 where: bonds (distance) C4'-P energy: -121.307 bonds (distance) P-C4' energy: -112.241 flat angles C4'-P-C4' energy: -160.582 flat angles P-C4'-P energy: -103.134 tors. eta vs tors. theta energy: -181.362 Dist. restrs. and SS energy: 9.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -2208.972151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.972151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.201300 (E_RNA) where: Base-Base interactions energy: -1551.329 where: short stacking energy: -687.186 Base-Backbone interact. energy: -3.303 local terms energy: -668.570056 where: bonds (distance) C4'-P energy: -127.294 bonds (distance) P-C4' energy: -132.722 flat angles C4'-P-C4' energy: -141.738 flat angles P-C4'-P energy: -85.493 tors. eta vs tors. theta energy: -181.323 Dist. restrs. and SS energy: 14.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -1996.872106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.872106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.711866 (E_RNA) where: Base-Base interactions energy: -1365.952 where: short stacking energy: -583.651 Base-Backbone interact. energy: -1.484 local terms energy: -653.276513 where: bonds (distance) C4'-P energy: -127.832 bonds (distance) P-C4' energy: -139.612 flat angles C4'-P-C4' energy: -144.016 flat angles P-C4'-P energy: -78.221 tors. eta vs tors. theta energy: -163.595 Dist. restrs. and SS energy: 23.840 (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: 142 Temperature: 1.157143 Total energy: -1949.761118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.761118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.457495 (E_RNA) where: Base-Base interactions energy: -1339.351 where: short stacking energy: -552.713 Base-Backbone interact. energy: -2.385 local terms energy: -629.722329 where: bonds (distance) C4'-P energy: -137.896 bonds (distance) P-C4' energy: -124.918 flat angles C4'-P-C4' energy: -135.995 flat angles P-C4'-P energy: -81.800 tors. eta vs tors. theta energy: -149.115 Dist. restrs. and SS energy: 21.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -1839.137727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.137727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.956222 (E_RNA) where: Base-Base interactions energy: -1276.171 where: short stacking energy: -541.875 Base-Backbone interact. energy: -3.279 local terms energy: -583.506782 where: bonds (distance) C4'-P energy: -103.817 bonds (distance) P-C4' energy: -110.265 flat angles C4'-P-C4' energy: -131.513 flat angles P-C4'-P energy: -82.379 tors. eta vs tors. theta energy: -155.533 Dist. restrs. and SS energy: 23.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -1764.558238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.558238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.336226 (E_RNA) where: Base-Base interactions energy: -1225.250 where: short stacking energy: -521.804 Base-Backbone interact. energy: -5.549 local terms energy: -551.536740 where: bonds (distance) C4'-P energy: -108.785 bonds (distance) P-C4' energy: -111.939 flat angles C4'-P-C4' energy: -139.361 flat angles P-C4'-P energy: -65.277 tors. eta vs tors. theta energy: -126.176 Dist. restrs. and SS energy: 17.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1388.063129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.063129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.796964 (E_RNA) where: Base-Base interactions energy: -980.357 where: short stacking energy: -429.084 Base-Backbone interact. energy: -1.208 local terms energy: -460.231611 where: bonds (distance) C4'-P energy: -86.876 bonds (distance) P-C4' energy: -108.463 flat angles C4'-P-C4' energy: -111.610 flat angles P-C4'-P energy: -63.898 tors. eta vs tors. theta energy: -89.385 Dist. restrs. and SS energy: 53.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2413.357828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.357828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.809454 (E_RNA) where: Base-Base interactions energy: -1669.834 where: short stacking energy: -712.306 Base-Backbone interact. energy: -3.032 local terms energy: -747.943242 where: bonds (distance) C4'-P energy: -141.596 bonds (distance) P-C4' energy: -157.137 flat angles C4'-P-C4' energy: -160.958 flat angles P-C4'-P energy: -108.257 tors. eta vs tors. theta energy: -179.995 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -2270.742637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.742637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.937258 (E_RNA) where: Base-Base interactions energy: -1561.333 where: short stacking energy: -667.703 Base-Backbone interact. energy: -1.437 local terms energy: -720.166801 where: bonds (distance) C4'-P energy: -142.751 bonds (distance) P-C4' energy: -144.242 flat angles C4'-P-C4' energy: -157.959 flat angles P-C4'-P energy: -99.725 tors. eta vs tors. theta energy: -175.490 Dist. restrs. and SS energy: 12.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -2174.410797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.410797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.636207 (E_RNA) where: Base-Base interactions energy: -1482.105 where: short stacking energy: -641.393 Base-Backbone interact. energy: 0.146 local terms energy: -704.677554 where: bonds (distance) C4'-P energy: -142.407 bonds (distance) P-C4' energy: -131.179 flat angles C4'-P-C4' energy: -149.578 flat angles P-C4'-P energy: -108.958 tors. eta vs tors. theta energy: -172.554 Dist. restrs. and SS energy: 12.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -1996.914263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.914263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.944539 (E_RNA) where: Base-Base interactions energy: -1380.695 where: short stacking energy: -580.302 Base-Backbone interact. energy: -2.992 local terms energy: -631.257524 where: bonds (distance) C4'-P energy: -116.651 bonds (distance) P-C4' energy: -128.692 flat angles C4'-P-C4' energy: -136.436 flat angles P-C4'-P energy: -99.555 tors. eta vs tors. theta energy: -149.924 Dist. restrs. and SS energy: 18.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -1950.515236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.515236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.290717 (E_RNA) where: Base-Base interactions energy: -1349.273 where: short stacking energy: -595.702 Base-Backbone interact. energy: -1.431 local terms energy: -620.586325 where: bonds (distance) C4'-P energy: -120.206 bonds (distance) P-C4' energy: -123.033 flat angles C4'-P-C4' energy: -142.874 flat angles P-C4'-P energy: -80.758 tors. eta vs tors. theta energy: -153.715 Dist. restrs. and SS energy: 20.775 (S_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: 143 Temperature: 1.221429 Total energy: -1827.472028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.472028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.115508 (E_RNA) where: Base-Base interactions energy: -1243.060 where: short stacking energy: -506.797 Base-Backbone interact. energy: -1.351 local terms energy: -602.705164 where: bonds (distance) C4'-P energy: -113.564 bonds (distance) P-C4' energy: -136.736 flat angles C4'-P-C4' energy: -134.922 flat angles P-C4'-P energy: -77.491 tors. eta vs tors. theta energy: -139.992 Dist. restrs. and SS energy: 19.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -1851.236674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.236674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.010953 (E_RNA) where: Base-Base interactions energy: -1266.334 where: short stacking energy: -546.652 Base-Backbone interact. energy: -2.323 local terms energy: -603.353909 where: bonds (distance) C4'-P energy: -84.112 bonds (distance) P-C4' energy: -130.567 flat angles C4'-P-C4' energy: -138.617 flat angles P-C4'-P energy: -95.908 tors. eta vs tors. theta energy: -154.150 Dist. restrs. and SS energy: 20.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1415.690853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.690853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.277253 (E_RNA) where: Base-Base interactions energy: -982.637 where: short stacking energy: -410.835 Base-Backbone interact. energy: 2.376 local terms energy: -489.016953 where: bonds (distance) C4'-P energy: -106.201 bonds (distance) P-C4' energy: -114.267 flat angles C4'-P-C4' energy: -142.657 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -84.520 Dist. restrs. and SS energy: 53.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2382.173770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.173770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.287244 (E_RNA) where: Base-Base interactions energy: -1652.596 where: short stacking energy: -676.077 Base-Backbone interact. energy: -5.665 local terms energy: -736.026818 where: bonds (distance) C4'-P energy: -140.420 bonds (distance) P-C4' energy: -146.983 flat angles C4'-P-C4' energy: -161.209 flat angles P-C4'-P energy: -111.470 tors. eta vs tors. theta energy: -175.943 Dist. restrs. and SS energy: 12.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -2255.010009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.010009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.358630 (E_RNA) where: Base-Base interactions energy: -1580.657 where: short stacking energy: -674.401 Base-Backbone interact. energy: 1.118 local terms energy: -684.819301 where: bonds (distance) C4'-P energy: -122.690 bonds (distance) P-C4' energy: -138.181 flat angles C4'-P-C4' energy: -162.229 flat angles P-C4'-P energy: -88.557 tors. eta vs tors. theta energy: -173.161 Dist. restrs. and SS energy: 9.349 (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: 2 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -2171.059548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.059548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.593318 (E_RNA) where: Base-Base interactions energy: -1512.338 where: short stacking energy: -629.199 Base-Backbone interact. energy: -0.670 local terms energy: -665.585442 where: bonds (distance) C4'-P energy: -119.605 bonds (distance) P-C4' energy: -130.312 flat angles C4'-P-C4' energy: -144.034 flat angles P-C4'-P energy: -109.503 tors. eta vs tors. theta energy: -162.131 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -2058.330507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.330507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.068522 (E_RNA) where: Base-Base interactions energy: -1429.641 where: short stacking energy: -610.107 Base-Backbone interact. energy: -2.189 local terms energy: -640.237842 where: bonds (distance) C4'-P energy: -107.369 bonds (distance) P-C4' energy: -138.351 flat angles C4'-P-C4' energy: -137.501 flat angles P-C4'-P energy: -93.021 tors. eta vs tors. theta energy: -163.995 Dist. restrs. and SS energy: 13.738 (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: 7 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -1939.626060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.626060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.327842 (E_RNA) where: Base-Base interactions energy: -1317.594 where: short stacking energy: -573.516 Base-Backbone interact. energy: -4.993 local terms energy: -646.740676 where: bonds (distance) C4'-P energy: -125.460 bonds (distance) P-C4' energy: -138.279 flat angles C4'-P-C4' energy: -148.247 flat angles P-C4'-P energy: -86.818 tors. eta vs tors. theta energy: -147.937 Dist. restrs. and SS energy: 29.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -1841.486694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.486694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.726388 (E_RNA) where: Base-Base interactions energy: -1290.538 where: short stacking energy: -536.523 Base-Backbone interact. energy: 0.381 local terms energy: -573.569441 where: bonds (distance) C4'-P energy: -97.354 bonds (distance) P-C4' energy: -133.843 flat angles C4'-P-C4' energy: -118.103 flat angles P-C4'-P energy: -81.262 tors. eta vs tors. theta energy: -143.007 Dist. restrs. and SS energy: 22.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -1797.660317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.660317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.486690 (E_RNA) where: Base-Base interactions energy: -1286.604 where: short stacking energy: -552.912 Base-Backbone interact. energy: -1.392 local terms energy: -533.490697 where: bonds (distance) C4'-P energy: -98.017 bonds (distance) P-C4' energy: -109.299 flat angles C4'-P-C4' energy: -109.346 flat angles P-C4'-P energy: -67.316 tors. eta vs tors. theta energy: -149.513 Dist. restrs. and SS energy: 23.826 (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: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1466.257236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.257236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.897189 (E_RNA) where: Base-Base interactions energy: -998.778 where: short stacking energy: -418.473 Base-Backbone interact. energy: -3.751 local terms energy: -492.368467 where: bonds (distance) C4'-P energy: -109.766 bonds (distance) P-C4' energy: -106.518 flat angles C4'-P-C4' energy: -108.642 flat angles P-C4'-P energy: -53.273 tors. eta vs tors. theta energy: -114.169 Dist. restrs. and SS energy: 28.640 (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: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2409.345433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.345433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.408992 (E_RNA) where: Base-Base interactions energy: -1678.408 where: short stacking energy: -692.523 Base-Backbone interact. energy: -3.789 local terms energy: -733.212451 where: bonds (distance) C4'-P energy: -138.156 bonds (distance) P-C4' energy: -142.983 flat angles C4'-P-C4' energy: -163.494 flat angles P-C4'-P energy: -100.966 tors. eta vs tors. theta energy: -187.613 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -2262.069509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.069509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.919421 (E_RNA) where: Base-Base interactions energy: -1551.166 where: short stacking energy: -680.980 Base-Backbone interact. energy: -0.812 local terms energy: -720.940772 where: bonds (distance) C4'-P energy: -131.909 bonds (distance) P-C4' energy: -148.084 flat angles C4'-P-C4' energy: -163.489 flat angles P-C4'-P energy: -95.484 tors. eta vs tors. theta energy: -181.975 Dist. restrs. and SS energy: 10.850 (S_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: 145 Temperature: 1.028571 Total energy: -2220.162792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.162792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.575589 (E_RNA) where: Base-Base interactions energy: -1567.703 where: short stacking energy: -662.357 Base-Backbone interact. energy: -1.827 local terms energy: -660.045543 where: bonds (distance) C4'-P energy: -119.582 bonds (distance) P-C4' energy: -146.707 flat angles C4'-P-C4' energy: -125.128 flat angles P-C4'-P energy: -100.404 tors. eta vs tors. theta energy: -168.224 Dist. restrs. and SS energy: 9.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -2061.778318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.778318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.748684 (E_RNA) where: Base-Base interactions energy: -1413.847 where: short stacking energy: -604.815 Base-Backbone interact. energy: -1.429 local terms energy: -659.472738 where: bonds (distance) C4'-P energy: -135.907 bonds (distance) P-C4' energy: -139.585 flat angles C4'-P-C4' energy: -133.519 flat angles P-C4'-P energy: -89.499 tors. eta vs tors. theta energy: -160.963 Dist. restrs. and SS energy: 12.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -1955.976800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.976800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.028651 (E_RNA) where: Base-Base interactions energy: -1368.991 where: short stacking energy: -604.105 Base-Backbone interact. energy: -4.293 local terms energy: -604.744749 where: bonds (distance) C4'-P energy: -124.371 bonds (distance) P-C4' energy: -107.263 flat angles C4'-P-C4' energy: -131.543 flat angles P-C4'-P energy: -75.647 tors. eta vs tors. theta energy: -165.921 Dist. restrs. and SS energy: 22.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -1892.118009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.118009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.679856 (E_RNA) where: Base-Base interactions energy: -1302.361 where: short stacking energy: -565.103 Base-Backbone interact. energy: -1.219 local terms energy: -615.100281 where: bonds (distance) C4'-P energy: -123.627 bonds (distance) P-C4' energy: -115.810 flat angles C4'-P-C4' energy: -136.947 flat angles P-C4'-P energy: -86.415 tors. eta vs tors. theta energy: -152.301 Dist. restrs. and SS energy: 26.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -1781.708696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.708696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.729266 (E_RNA) where: Base-Base interactions energy: -1258.577 where: short stacking energy: -529.588 Base-Backbone interact. energy: -5.377 local terms energy: -543.775782 where: bonds (distance) C4'-P energy: -114.213 bonds (distance) P-C4' energy: -116.422 flat angles C4'-P-C4' energy: -111.850 flat angles P-C4'-P energy: -60.718 tors. eta vs tors. theta energy: -140.573 Dist. restrs. and SS energy: 26.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1427.336737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.336737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.847842 (E_RNA) where: Base-Base interactions energy: -998.995 where: short stacking energy: -426.317 Base-Backbone interact. energy: 0.708 local terms energy: -469.561252 where: bonds (distance) C4'-P energy: -99.534 bonds (distance) P-C4' energy: -100.845 flat angles C4'-P-C4' energy: -91.108 flat angles P-C4'-P energy: -76.701 tors. eta vs tors. theta energy: -101.373 Dist. restrs. and SS energy: 40.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2400.671477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.671477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.073730 (E_RNA) where: Base-Base interactions energy: -1684.906 where: short stacking energy: -711.615 Base-Backbone interact. energy: -2.263 local terms energy: -720.903873 where: bonds (distance) C4'-P energy: -141.284 bonds (distance) P-C4' energy: -138.912 flat angles C4'-P-C4' energy: -159.478 flat angles P-C4'-P energy: -100.361 tors. eta vs tors. theta energy: -180.869 Dist. restrs. and SS energy: 7.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -2251.734546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.734546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.998921 (E_RNA) where: Base-Base interactions energy: -1532.923 where: short stacking energy: -664.676 Base-Backbone interact. energy: 0.933 local terms energy: -726.008947 where: bonds (distance) C4'-P energy: -136.081 bonds (distance) P-C4' energy: -147.566 flat angles C4'-P-C4' energy: -163.306 flat angles P-C4'-P energy: -104.177 tors. eta vs tors. theta energy: -174.879 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -2189.352728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.352728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.802548 (E_RNA) where: Base-Base interactions energy: -1519.217 where: short stacking energy: -631.204 Base-Backbone interact. energy: 0.001 local terms energy: -678.586471 where: bonds (distance) C4'-P energy: -138.039 bonds (distance) P-C4' energy: -141.540 flat angles C4'-P-C4' energy: -143.260 flat angles P-C4'-P energy: -92.546 tors. eta vs tors. theta energy: -163.201 Dist. restrs. and SS energy: 8.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -2091.582020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.582020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.849378 (E_RNA) where: Base-Base interactions energy: -1464.093 where: short stacking energy: -619.732 Base-Backbone interact. energy: -3.115 local terms energy: -638.641799 where: bonds (distance) C4'-P energy: -135.434 bonds (distance) P-C4' energy: -124.990 flat angles C4'-P-C4' energy: -131.094 flat angles P-C4'-P energy: -86.854 tors. eta vs tors. theta energy: -160.271 Dist. restrs. and SS energy: 14.267 (S_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: 146 Temperature: 1.157143 Total energy: -1971.865295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.865295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.752047 (E_RNA) where: Base-Base interactions energy: -1341.895 where: short stacking energy: -579.934 Base-Backbone interact. energy: 0.254 local terms energy: -659.110764 where: bonds (distance) C4'-P energy: -141.665 bonds (distance) P-C4' energy: -120.025 flat angles C4'-P-C4' energy: -142.521 flat angles P-C4'-P energy: -88.732 tors. eta vs tors. theta energy: -166.168 Dist. restrs. and SS energy: 28.887 (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: 4 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -1864.547796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.547796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.612153 (E_RNA) where: Base-Base interactions energy: -1283.327 where: short stacking energy: -555.179 Base-Backbone interact. energy: 3.093 local terms energy: -616.378370 where: bonds (distance) C4'-P energy: -112.898 bonds (distance) P-C4' energy: -129.111 flat angles C4'-P-C4' energy: -140.536 flat angles P-C4'-P energy: -80.490 tors. eta vs tors. theta energy: -153.343 Dist. restrs. and SS energy: 32.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -1636.785831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.785831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.860762 (E_RNA) where: Base-Base interactions energy: -1173.876 where: short stacking energy: -506.919 Base-Backbone interact. energy: -1.942 local terms energy: -487.042643 where: bonds (distance) C4'-P energy: -87.352 bonds (distance) P-C4' energy: -114.741 flat angles C4'-P-C4' energy: -103.399 flat angles P-C4'-P energy: -57.682 tors. eta vs tors. theta energy: -123.869 Dist. restrs. and SS energy: 26.075 (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: 5 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1378.910912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.910912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.073351 (E_RNA) where: Base-Base interactions energy: -991.869 where: short stacking energy: -428.203 Base-Backbone interact. energy: 3.211 local terms energy: -454.415351 where: bonds (distance) C4'-P energy: -113.647 bonds (distance) P-C4' energy: -91.653 flat angles C4'-P-C4' energy: -110.776 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -96.260 Dist. restrs. and SS energy: 64.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2416.645217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.645217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.146390 (E_RNA) where: Base-Base interactions energy: -1676.998 where: short stacking energy: -700.818 Base-Backbone interact. energy: 1.555 local terms energy: -749.702932 where: bonds (distance) C4'-P energy: -140.913 bonds (distance) P-C4' energy: -143.224 flat angles C4'-P-C4' energy: -175.027 flat angles P-C4'-P energy: -109.849 tors. eta vs tors. theta energy: -180.689 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -2280.401963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.401963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.530759 (E_RNA) where: Base-Base interactions energy: -1557.637 where: short stacking energy: -666.566 Base-Backbone interact. energy: -1.629 local terms energy: -727.264884 where: bonds (distance) C4'-P energy: -138.604 bonds (distance) P-C4' energy: -145.410 flat angles C4'-P-C4' energy: -160.532 flat angles P-C4'-P energy: -106.778 tors. eta vs tors. theta energy: -175.941 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -2253.264100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.264100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.635973 (E_RNA) where: Base-Base interactions energy: -1561.392 where: short stacking energy: -649.378 Base-Backbone interact. energy: 0.361 local terms energy: -697.604619 where: bonds (distance) C4'-P energy: -143.754 bonds (distance) P-C4' energy: -139.433 flat angles C4'-P-C4' energy: -154.161 flat angles P-C4'-P energy: -94.365 tors. eta vs tors. theta energy: -165.892 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -2108.886336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.886336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.137608 (E_RNA) where: Base-Base interactions energy: -1478.908 where: short stacking energy: -624.766 Base-Backbone interact. energy: -0.497 local terms energy: -642.732460 where: bonds (distance) C4'-P energy: -93.162 bonds (distance) P-C4' energy: -144.960 flat angles C4'-P-C4' energy: -152.837 flat angles P-C4'-P energy: -77.374 tors. eta vs tors. theta energy: -174.399 Dist. restrs. and SS energy: 13.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -1961.718347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.718347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.562480 (E_RNA) where: Base-Base interactions energy: -1367.071 where: short stacking energy: -593.417 Base-Backbone interact. energy: -1.438 local terms energy: -611.053864 where: bonds (distance) C4'-P energy: -113.345 bonds (distance) P-C4' energy: -119.120 flat angles C4'-P-C4' energy: -135.948 flat angles P-C4'-P energy: -78.770 tors. eta vs tors. theta energy: -163.871 Dist. restrs. and SS energy: 17.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -1887.547745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.547745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.369283 (E_RNA) where: Base-Base interactions energy: -1330.663 where: short stacking energy: -571.054 Base-Backbone interact. energy: -1.560 local terms energy: -583.145987 where: bonds (distance) C4'-P energy: -109.737 bonds (distance) P-C4' energy: -117.547 flat angles C4'-P-C4' energy: -129.050 flat angles P-C4'-P energy: -75.332 tors. eta vs tors. theta energy: -151.480 Dist. restrs. and SS energy: 27.822 (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: 3 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -1723.285434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.285434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.036455 (E_RNA) where: Base-Base interactions energy: -1210.417 where: short stacking energy: -518.246 Base-Backbone interact. energy: 1.415 local terms energy: -551.034740 where: bonds (distance) C4'-P energy: -107.242 bonds (distance) P-C4' energy: -121.994 flat angles C4'-P-C4' energy: -116.723 flat angles P-C4'-P energy: -67.305 tors. eta vs tors. theta energy: -137.771 Dist. restrs. and SS energy: 36.751 (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: 147 Temperature: 1.350000 Total energy: -1460.867404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.867404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.117295 (E_RNA) where: Base-Base interactions energy: -1040.443 where: short stacking energy: -438.844 Base-Backbone interact. energy: 4.099 local terms energy: -457.773617 where: bonds (distance) C4'-P energy: -96.458 bonds (distance) P-C4' energy: -116.736 flat angles C4'-P-C4' energy: -91.923 flat angles P-C4'-P energy: -62.121 tors. eta vs tors. theta energy: -90.537 Dist. restrs. and SS energy: 33.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2421.693535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.693535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.699378 (E_RNA) where: Base-Base interactions energy: -1675.447 where: short stacking energy: -697.805 Base-Backbone interact. energy: -1.894 local terms energy: -750.358316 where: bonds (distance) C4'-P energy: -158.675 bonds (distance) P-C4' energy: -149.877 flat angles C4'-P-C4' energy: -155.752 flat angles P-C4'-P energy: -100.720 tors. eta vs tors. theta energy: -185.335 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -2258.458126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.458126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.063374 (E_RNA) where: Base-Base interactions energy: -1557.958 where: short stacking energy: -663.646 Base-Backbone interact. energy: -3.631 local terms energy: -703.474634 where: bonds (distance) C4'-P energy: -132.553 bonds (distance) P-C4' energy: -132.356 flat angles C4'-P-C4' energy: -162.201 flat angles P-C4'-P energy: -95.712 tors. eta vs tors. theta energy: -180.653 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: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -2244.196519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.196519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.746008 (E_RNA) where: Base-Base interactions energy: -1582.714 where: short stacking energy: -667.240 Base-Backbone interact. energy: 3.739 local terms energy: -671.771102 where: bonds (distance) C4'-P energy: -119.870 bonds (distance) P-C4' energy: -134.952 flat angles C4'-P-C4' energy: -145.036 flat angles P-C4'-P energy: -93.859 tors. eta vs tors. theta energy: -178.053 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -2099.173809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.173809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.488987 (E_RNA) where: Base-Base interactions energy: -1459.801 where: short stacking energy: -628.481 Base-Backbone interact. energy: -2.417 local terms energy: -648.270537 where: bonds (distance) C4'-P energy: -126.949 bonds (distance) P-C4' energy: -140.826 flat angles C4'-P-C4' energy: -143.577 flat angles P-C4'-P energy: -71.705 tors. eta vs tors. theta energy: -165.214 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: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -1991.300954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.300954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.994369 (E_RNA) where: Base-Base interactions energy: -1369.958 where: short stacking energy: -583.781 Base-Backbone interact. energy: -2.920 local terms energy: -648.116473 where: bonds (distance) C4'-P energy: -127.159 bonds (distance) P-C4' energy: -131.184 flat angles C4'-P-C4' energy: -154.089 flat angles P-C4'-P energy: -77.236 tors. eta vs tors. theta energy: -158.448 Dist. restrs. and SS energy: 29.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -1835.703009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.703009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.041448 (E_RNA) where: Base-Base interactions energy: -1296.332 where: short stacking energy: -569.842 Base-Backbone interact. energy: -0.469 local terms energy: -567.240561 where: bonds (distance) C4'-P energy: -98.086 bonds (distance) P-C4' energy: -121.980 flat angles C4'-P-C4' energy: -118.563 flat angles P-C4'-P energy: -88.448 tors. eta vs tors. theta energy: -140.164 Dist. restrs. and SS energy: 28.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -1731.749421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.749421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.908797 (E_RNA) where: Base-Base interactions energy: -1204.096 where: short stacking energy: -532.582 Base-Backbone interact. energy: -2.455 local terms energy: -559.357622 where: bonds (distance) C4'-P energy: -140.160 bonds (distance) P-C4' energy: -105.705 flat angles C4'-P-C4' energy: -110.760 flat angles P-C4'-P energy: -73.436 tors. eta vs tors. theta energy: -129.296 Dist. restrs. and SS energy: 34.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1429.544393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.544393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.592690 (E_RNA) where: Base-Base interactions energy: -972.158 where: short stacking energy: -420.791 Base-Backbone interact. energy: -0.902 local terms energy: -512.532835 where: bonds (distance) C4'-P energy: -106.909 bonds (distance) P-C4' energy: -141.585 flat angles C4'-P-C4' energy: -120.704 flat angles P-C4'-P energy: -57.452 tors. eta vs tors. theta energy: -85.882 Dist. restrs. and SS energy: 56.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2410.815305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.815305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.720125 (E_RNA) where: Base-Base interactions energy: -1692.435 where: short stacking energy: -705.478 Base-Backbone interact. energy: 0.907 local terms energy: -725.191646 where: bonds (distance) C4'-P energy: -151.819 bonds (distance) P-C4' energy: -141.166 flat angles C4'-P-C4' energy: -156.466 flat angles P-C4'-P energy: -102.703 tors. eta vs tors. theta energy: -173.038 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: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -2254.369826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.369826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.260235 (E_RNA) where: Base-Base interactions energy: -1548.717 where: short stacking energy: -658.441 Base-Backbone interact. energy: -3.078 local terms energy: -707.464775 where: bonds (distance) C4'-P energy: -149.362 bonds (distance) P-C4' energy: -138.339 flat angles C4'-P-C4' energy: -150.829 flat angles P-C4'-P energy: -94.588 tors. eta vs tors. theta energy: -174.347 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -2192.448695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.448695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.298848 (E_RNA) where: Base-Base interactions energy: -1530.920 where: short stacking energy: -619.953 Base-Backbone interact. energy: -5.834 local terms energy: -664.544771 where: bonds (distance) C4'-P energy: -118.806 bonds (distance) P-C4' energy: -133.311 flat angles C4'-P-C4' energy: -144.102 flat angles P-C4'-P energy: -104.153 tors. eta vs tors. theta energy: -164.173 Dist. restrs. and SS energy: 8.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -2077.241708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.241708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.140270 (E_RNA) where: Base-Base interactions energy: -1463.493 where: short stacking energy: -603.847 Base-Backbone interact. energy: -1.364 local terms energy: -625.283848 where: bonds (distance) C4'-P energy: -116.400 bonds (distance) P-C4' energy: -132.610 flat angles C4'-P-C4' energy: -124.083 flat angles P-C4'-P energy: -81.787 tors. eta vs tors. theta energy: -170.405 Dist. restrs. and SS energy: 12.899 (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: 7 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -2000.145080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.145080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.012635 (E_RNA) where: Base-Base interactions energy: -1385.319 where: short stacking energy: -597.641 Base-Backbone interact. energy: 0.721 local terms energy: -631.414857 where: bonds (distance) C4'-P energy: -98.875 bonds (distance) P-C4' energy: -142.839 flat angles C4'-P-C4' energy: -150.067 flat angles P-C4'-P energy: -74.732 tors. eta vs tors. theta energy: -164.902 Dist. restrs. and SS energy: 15.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -1822.217444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.217444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.726299 (E_RNA) where: Base-Base interactions energy: -1265.916 where: short stacking energy: -547.684 Base-Backbone interact. energy: -3.957 local terms energy: -575.852810 where: bonds (distance) C4'-P energy: -115.231 bonds (distance) P-C4' energy: -97.975 flat angles C4'-P-C4' energy: -133.743 flat angles P-C4'-P energy: -84.394 tors. eta vs tors. theta energy: -144.510 Dist. restrs. and SS energy: 23.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -1737.442878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.442878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.282073 (E_RNA) where: Base-Base interactions energy: -1198.530 where: short stacking energy: -507.984 Base-Backbone interact. energy: 4.210 local terms energy: -568.962312 where: bonds (distance) C4'-P energy: -119.189 bonds (distance) P-C4' energy: -122.738 flat angles C4'-P-C4' energy: -121.322 flat angles P-C4'-P energy: -74.761 tors. eta vs tors. theta energy: -130.953 Dist. restrs. and SS energy: 25.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1409.182813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.182813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.921230 (E_RNA) where: Base-Base interactions energy: -977.111 where: short stacking energy: -409.594 Base-Backbone interact. energy: -1.276 local terms energy: -480.533919 where: bonds (distance) C4'-P energy: -103.717 bonds (distance) P-C4' energy: -114.553 flat angles C4'-P-C4' energy: -111.469 flat angles P-C4'-P energy: -66.447 tors. eta vs tors. theta energy: -84.348 Dist. restrs. and SS energy: 49.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2414.182275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.182275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.807120 (E_RNA) where: Base-Base interactions energy: -1667.231 where: short stacking energy: -700.299 Base-Backbone interact. energy: -2.036 local terms energy: -753.540476 where: bonds (distance) C4'-P energy: -158.068 bonds (distance) P-C4' energy: -148.115 flat angles C4'-P-C4' energy: -164.239 flat angles P-C4'-P energy: -103.057 tors. eta vs tors. theta energy: -180.062 Dist. restrs. and SS energy: 8.625 (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: 150 Temperature: 0.964286 Total energy: -2241.230861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.230861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.292214 (E_RNA) where: Base-Base interactions energy: -1536.409 where: short stacking energy: -641.492 Base-Backbone interact. energy: -2.727 local terms energy: -709.155716 where: bonds (distance) C4'-P energy: -142.066 bonds (distance) P-C4' energy: -136.546 flat angles C4'-P-C4' energy: -147.088 flat angles P-C4'-P energy: -109.657 tors. eta vs tors. theta energy: -173.799 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -2156.934277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.934277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.352565 (E_RNA) where: Base-Base interactions energy: -1524.726 where: short stacking energy: -631.331 Base-Backbone interact. energy: 0.301 local terms energy: -640.927145 where: bonds (distance) C4'-P energy: -132.729 bonds (distance) P-C4' energy: -130.008 flat angles C4'-P-C4' energy: -138.245 flat angles P-C4'-P energy: -77.046 tors. eta vs tors. theta energy: -162.900 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: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -2071.888453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.888453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.994524 (E_RNA) where: Base-Base interactions energy: -1443.315 where: short stacking energy: -603.266 Base-Backbone interact. energy: -2.776 local terms energy: -637.903394 where: bonds (distance) C4'-P energy: -145.685 bonds (distance) P-C4' energy: -117.231 flat angles C4'-P-C4' energy: -122.686 flat angles P-C4'-P energy: -90.531 tors. eta vs tors. theta energy: -161.771 Dist. restrs. and SS energy: 12.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -1991.296176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.296176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.706185 (E_RNA) where: Base-Base interactions energy: -1376.354 where: short stacking energy: -568.440 Base-Backbone interact. energy: 1.351 local terms energy: -631.702675 where: bonds (distance) C4'-P energy: -119.319 bonds (distance) P-C4' energy: -121.296 flat angles C4'-P-C4' energy: -136.124 flat angles P-C4'-P energy: -92.963 tors. eta vs tors. theta energy: -162.000 Dist. restrs. and SS energy: 15.410 (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: 4 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -1845.970155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.970155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.731290 (E_RNA) where: Base-Base interactions energy: -1288.776 where: short stacking energy: -540.339 Base-Backbone interact. energy: -0.075 local terms energy: -583.879702 where: bonds (distance) C4'-P energy: -103.573 bonds (distance) P-C4' energy: -121.949 flat angles C4'-P-C4' energy: -129.722 flat angles P-C4'-P energy: -85.875 tors. eta vs tors. theta energy: -142.761 Dist. restrs. and SS energy: 26.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -1785.072957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.072957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.693092 (E_RNA) where: Base-Base interactions energy: -1224.569 where: short stacking energy: -513.354 Base-Backbone interact. energy: 4.391 local terms energy: -590.515075 where: bonds (distance) C4'-P energy: -119.291 bonds (distance) P-C4' energy: -121.859 flat angles C4'-P-C4' energy: -124.292 flat angles P-C4'-P energy: -83.929 tors. eta vs tors. theta energy: -141.145 Dist. restrs. and SS energy: 25.620 (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: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1497.764158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.764158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.316680 (E_RNA) where: Base-Base interactions energy: -1049.504 where: short stacking energy: -445.439 Base-Backbone interact. energy: 6.361 local terms energy: -503.173978 where: bonds (distance) C4'-P energy: -108.860 bonds (distance) P-C4' energy: -135.132 flat angles C4'-P-C4' energy: -110.992 flat angles P-C4'-P energy: -64.287 tors. eta vs tors. theta energy: -83.903 Dist. restrs. and SS energy: 48.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2375.999915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.999915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.844162 (E_RNA) where: Base-Base interactions energy: -1673.722 where: short stacking energy: -688.267 Base-Backbone interact. energy: 6.903 local terms energy: -716.025523 where: bonds (distance) C4'-P energy: -132.647 bonds (distance) P-C4' energy: -146.004 flat angles C4'-P-C4' energy: -169.115 flat angles P-C4'-P energy: -87.940 tors. eta vs tors. theta energy: -180.320 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -2283.390930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.390930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.782821 (E_RNA) where: Base-Base interactions energy: -1581.996 where: short stacking energy: -673.218 Base-Backbone interact. energy: -0.709 local terms energy: -706.078079 where: bonds (distance) C4'-P energy: -139.025 bonds (distance) P-C4' energy: -144.304 flat angles C4'-P-C4' energy: -164.436 flat angles P-C4'-P energy: -90.266 tors. eta vs tors. theta energy: -168.047 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -2197.150502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.150502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.850397 (E_RNA) where: Base-Base interactions energy: -1516.241 where: short stacking energy: -657.543 Base-Backbone interact. energy: -1.132 local terms energy: -685.477401 where: bonds (distance) C4'-P energy: -120.979 bonds (distance) P-C4' energy: -158.562 flat angles C4'-P-C4' energy: -149.357 flat angles P-C4'-P energy: -89.224 tors. eta vs tors. theta energy: -167.355 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -2116.190078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.190078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.397393 (E_RNA) where: Base-Base interactions energy: -1450.473 where: short stacking energy: -646.674 Base-Backbone interact. energy: -2.027 local terms energy: -677.898200 where: bonds (distance) C4'-P energy: -134.770 bonds (distance) P-C4' energy: -127.771 flat angles C4'-P-C4' energy: -139.668 flat angles P-C4'-P energy: -99.881 tors. eta vs tors. theta energy: -175.808 Dist. restrs. and SS energy: 14.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -1931.536052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.536052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.876944 (E_RNA) where: Base-Base interactions energy: -1348.302 where: short stacking energy: -576.765 Base-Backbone interact. energy: 4.285 local terms energy: -603.859794 where: bonds (distance) C4'-P energy: -121.718 bonds (distance) P-C4' energy: -115.663 flat angles C4'-P-C4' energy: -125.025 flat angles P-C4'-P energy: -84.314 tors. eta vs tors. theta energy: -157.139 Dist. restrs. and SS energy: 16.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -1812.244992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.244992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.096027 (E_RNA) where: Base-Base interactions energy: -1258.366 where: short stacking energy: -520.232 Base-Backbone interact. energy: -1.400 local terms energy: -572.330024 where: bonds (distance) C4'-P energy: -110.694 bonds (distance) P-C4' energy: -128.558 flat angles C4'-P-C4' energy: -128.297 flat angles P-C4'-P energy: -61.217 tors. eta vs tors. theta energy: -143.564 Dist. restrs. and SS energy: 19.851 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -1760.114114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.114114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.648251 (E_RNA) where: Base-Base interactions energy: -1231.565 where: short stacking energy: -514.435 Base-Backbone interact. energy: 1.053 local terms energy: -559.136028 where: bonds (distance) C4'-P energy: -112.031 bonds (distance) P-C4' energy: -116.964 flat angles C4'-P-C4' energy: -130.279 flat angles P-C4'-P energy: -67.527 tors. eta vs tors. theta energy: -132.335 Dist. restrs. and SS energy: 29.534 (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: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1438.911462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.911462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.735319 (E_RNA) where: Base-Base interactions energy: -998.324 where: short stacking energy: -422.386 Base-Backbone interact. energy: 18.488 local terms energy: -503.900167 where: bonds (distance) C4'-P energy: -116.854 bonds (distance) P-C4' energy: -104.603 flat angles C4'-P-C4' energy: -115.915 flat angles P-C4'-P energy: -63.317 tors. eta vs tors. theta energy: -103.211 Dist. restrs. and SS energy: 44.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2399.633628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.633628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.869036 (E_RNA) where: Base-Base interactions energy: -1663.800 where: short stacking energy: -674.821 Base-Backbone interact. energy: -5.377 local terms energy: -737.692116 where: bonds (distance) C4'-P energy: -144.219 bonds (distance) P-C4' energy: -155.553 flat angles C4'-P-C4' energy: -165.104 flat angles P-C4'-P energy: -90.032 tors. eta vs tors. theta energy: -182.785 Dist. restrs. and SS energy: 7.235 (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: 152 Temperature: 0.964286 Total energy: -2287.472221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.472221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.721408 (E_RNA) where: Base-Base interactions energy: -1560.157 where: short stacking energy: -676.066 Base-Backbone interact. energy: 1.618 local terms energy: -737.182918 where: bonds (distance) C4'-P energy: -149.462 bonds (distance) P-C4' energy: -147.410 flat angles C4'-P-C4' energy: -160.197 flat angles P-C4'-P energy: -94.502 tors. eta vs tors. theta energy: -185.612 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -2168.143471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.143471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.642813 (E_RNA) where: Base-Base interactions energy: -1496.238 where: short stacking energy: -633.305 Base-Backbone interact. energy: 0.156 local terms energy: -680.561117 where: bonds (distance) C4'-P energy: -131.726 bonds (distance) P-C4' energy: -136.304 flat angles C4'-P-C4' energy: -161.260 flat angles P-C4'-P energy: -89.951 tors. eta vs tors. theta energy: -161.321 Dist. restrs. and SS energy: 8.499 (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: 6 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -2066.060396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.060396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.225835 (E_RNA) where: Base-Base interactions energy: -1462.170 where: short stacking energy: -614.500 Base-Backbone interact. energy: -1.827 local terms energy: -613.228798 where: bonds (distance) C4'-P energy: -112.035 bonds (distance) P-C4' energy: -123.063 flat angles C4'-P-C4' energy: -135.620 flat angles P-C4'-P energy: -83.255 tors. eta vs tors. theta energy: -159.255 Dist. restrs. and SS energy: 11.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -1926.292930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.292930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.909121 (E_RNA) where: Base-Base interactions energy: -1319.268 where: short stacking energy: -549.132 Base-Backbone interact. energy: -0.710 local terms energy: -622.931890 where: bonds (distance) C4'-P energy: -124.106 bonds (distance) P-C4' energy: -132.214 flat angles C4'-P-C4' energy: -142.080 flat angles P-C4'-P energy: -73.586 tors. eta vs tors. theta energy: -150.945 Dist. restrs. and SS energy: 16.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -1872.682027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.682027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.273230 (E_RNA) where: Base-Base interactions energy: -1263.864 where: short stacking energy: -561.271 Base-Backbone interact. energy: -2.535 local terms energy: -634.873844 where: bonds (distance) C4'-P energy: -127.251 bonds (distance) P-C4' energy: -117.893 flat angles C4'-P-C4' energy: -136.131 flat angles P-C4'-P energy: -98.631 tors. eta vs tors. theta energy: -154.967 Dist. restrs. and SS energy: 28.591 (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: 4 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -1740.399565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.399565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.080385 (E_RNA) where: Base-Base interactions energy: -1187.398 where: short stacking energy: -516.923 Base-Backbone interact. energy: 1.192 local terms energy: -580.874349 where: bonds (distance) C4'-P energy: -101.257 bonds (distance) P-C4' energy: -111.624 flat angles C4'-P-C4' energy: -140.984 flat angles P-C4'-P energy: -82.789 tors. eta vs tors. theta energy: -144.221 Dist. restrs. and SS energy: 26.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1349.787976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.787976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.363382 (E_RNA) where: Base-Base interactions energy: -921.693 where: short stacking energy: -376.059 Base-Backbone interact. energy: -3.631 local terms energy: -478.039949 where: bonds (distance) C4'-P energy: -116.972 bonds (distance) P-C4' energy: -118.498 flat angles C4'-P-C4' energy: -107.327 flat angles P-C4'-P energy: -56.830 tors. eta vs tors. theta energy: -78.413 Dist. restrs. and SS energy: 53.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2376.028921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.028921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.509752 (E_RNA) where: Base-Base interactions energy: -1663.719 where: short stacking energy: -719.340 Base-Backbone interact. energy: 0.502 local terms energy: -719.292601 where: bonds (distance) C4'-P energy: -141.965 bonds (distance) P-C4' energy: -149.361 flat angles C4'-P-C4' energy: -147.137 flat angles P-C4'-P energy: -101.484 tors. eta vs tors. theta energy: -179.345 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -2319.327692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.327692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.745353 (E_RNA) where: Base-Base interactions energy: -1593.313 where: short stacking energy: -691.047 Base-Backbone interact. energy: -0.238 local terms energy: -733.194888 where: bonds (distance) C4'-P energy: -137.069 bonds (distance) P-C4' energy: -145.013 flat angles C4'-P-C4' energy: -161.489 flat angles P-C4'-P energy: -105.545 tors. eta vs tors. theta energy: -184.079 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -2192.224676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.224676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.429192 (E_RNA) where: Base-Base interactions energy: -1520.925 where: short stacking energy: -639.782 Base-Backbone interact. energy: -3.600 local terms energy: -674.903698 where: bonds (distance) C4'-P energy: -126.396 bonds (distance) P-C4' energy: -145.399 flat angles C4'-P-C4' energy: -141.177 flat angles P-C4'-P energy: -87.310 tors. eta vs tors. theta energy: -174.623 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: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -2129.652479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.652479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.453789 (E_RNA) where: Base-Base interactions energy: -1481.857 where: short stacking energy: -631.049 Base-Backbone interact. energy: -1.224 local terms energy: -659.372941 where: bonds (distance) C4'-P energy: -129.899 bonds (distance) P-C4' energy: -147.519 flat angles C4'-P-C4' energy: -137.959 flat angles P-C4'-P energy: -84.306 tors. eta vs tors. theta energy: -159.690 Dist. restrs. and SS energy: 12.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -1969.953912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.953912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.708590 (E_RNA) where: Base-Base interactions energy: -1336.089 where: short stacking energy: -587.446 Base-Backbone interact. energy: -2.136 local terms energy: -648.483482 where: bonds (distance) C4'-P energy: -123.130 bonds (distance) P-C4' energy: -132.521 flat angles C4'-P-C4' energy: -138.043 flat angles P-C4'-P energy: -94.022 tors. eta vs tors. theta energy: -160.768 Dist. restrs. and SS energy: 16.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -1862.630038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.630038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.345579 (E_RNA) where: Base-Base interactions energy: -1269.989 where: short stacking energy: -548.332 Base-Backbone interact. energy: -3.764 local terms energy: -605.592492 where: bonds (distance) C4'-P energy: -120.984 bonds (distance) P-C4' energy: -120.982 flat angles C4'-P-C4' energy: -113.618 flat angles P-C4'-P energy: -85.495 tors. eta vs tors. theta energy: -164.514 Dist. restrs. and SS energy: 16.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -1723.404248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.404248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.484501 (E_RNA) where: Base-Base interactions energy: -1213.548 where: short stacking energy: -495.765 Base-Backbone interact. energy: 0.809 local terms energy: -531.746243 where: bonds (distance) C4'-P energy: -120.840 bonds (distance) P-C4' energy: -97.659 flat angles C4'-P-C4' energy: -117.143 flat angles P-C4'-P energy: -81.981 tors. eta vs tors. theta energy: -114.123 Dist. restrs. and SS energy: 21.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1399.945791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.945791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.051974 (E_RNA) where: Base-Base interactions energy: -985.399 where: short stacking energy: -422.163 Base-Backbone interact. energy: -0.671 local terms energy: -463.981955 where: bonds (distance) C4'-P energy: -110.311 bonds (distance) P-C4' energy: -114.185 flat angles C4'-P-C4' energy: -92.895 flat angles P-C4'-P energy: -58.078 tors. eta vs tors. theta energy: -88.514 Dist. restrs. and SS energy: 50.106 (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: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2403.643080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.643080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.533542 (E_RNA) where: Base-Base interactions energy: -1677.002 where: short stacking energy: -703.934 Base-Backbone interact. energy: -0.794 local terms energy: -729.737491 where: bonds (distance) C4'-P energy: -135.238 bonds (distance) P-C4' energy: -145.400 flat angles C4'-P-C4' energy: -168.167 flat angles P-C4'-P energy: -95.935 tors. eta vs tors. theta energy: -184.996 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -2293.525468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.525468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.752115 (E_RNA) where: Base-Base interactions energy: -1568.524 where: short stacking energy: -692.499 Base-Backbone interact. energy: 0.172 local terms energy: -733.401063 where: bonds (distance) C4'-P energy: -137.022 bonds (distance) P-C4' energy: -154.927 flat angles C4'-P-C4' energy: -160.471 flat angles P-C4'-P energy: -98.714 tors. eta vs tors. theta energy: -182.268 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -2192.720940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.720940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.799373 (E_RNA) where: Base-Base interactions energy: -1529.494 where: short stacking energy: -652.296 Base-Backbone interact. energy: -0.854 local terms energy: -669.451859 where: bonds (distance) C4'-P energy: -124.466 bonds (distance) P-C4' energy: -119.920 flat angles C4'-P-C4' energy: -154.080 flat angles P-C4'-P energy: -93.620 tors. eta vs tors. theta energy: -177.366 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -2101.552209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.552209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.204655 (E_RNA) where: Base-Base interactions energy: -1471.464 where: short stacking energy: -648.459 Base-Backbone interact. energy: -0.193 local terms energy: -643.547457 where: bonds (distance) C4'-P energy: -121.915 bonds (distance) P-C4' energy: -136.372 flat angles C4'-P-C4' energy: -129.622 flat angles P-C4'-P energy: -88.346 tors. eta vs tors. theta energy: -167.292 Dist. restrs. and SS energy: 13.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -1926.646796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.646796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.194740 (E_RNA) where: Base-Base interactions energy: -1314.427 where: short stacking energy: -542.627 Base-Backbone interact. energy: -3.730 local terms energy: -629.037706 where: bonds (distance) C4'-P energy: -125.844 bonds (distance) P-C4' energy: -132.010 flat angles C4'-P-C4' energy: -136.899 flat angles P-C4'-P energy: -75.346 tors. eta vs tors. theta energy: -158.938 Dist. restrs. and SS energy: 20.548 (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: 3 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -1812.302260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.302260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.169201 (E_RNA) where: Base-Base interactions energy: -1242.279 where: short stacking energy: -541.760 Base-Backbone interact. energy: -5.032 local terms energy: -591.858643 where: bonds (distance) C4'-P energy: -124.494 bonds (distance) P-C4' energy: -131.143 flat angles C4'-P-C4' energy: -109.693 flat angles P-C4'-P energy: -89.781 tors. eta vs tors. theta energy: -136.748 Dist. restrs. and SS energy: 26.867 (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: 4 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -1724.498846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.498846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.414905 (E_RNA) where: Base-Base interactions energy: -1216.184 where: short stacking energy: -497.297 Base-Backbone interact. energy: -3.212 local terms energy: -527.018189 where: bonds (distance) C4'-P energy: -95.899 bonds (distance) P-C4' energy: -115.833 flat angles C4'-P-C4' energy: -116.558 flat angles P-C4'-P energy: -63.205 tors. eta vs tors. theta energy: -135.523 Dist. restrs. and SS energy: 21.916 (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: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1453.769909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.769909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.998336 (E_RNA) where: Base-Base interactions energy: -1000.547 where: short stacking energy: -404.653 Base-Backbone interact. energy: -3.073 local terms energy: -490.378724 where: bonds (distance) C4'-P energy: -100.859 bonds (distance) P-C4' energy: -111.035 flat angles C4'-P-C4' energy: -117.626 flat angles P-C4'-P energy: -64.480 tors. eta vs tors. theta energy: -96.378 Dist. restrs. and SS energy: 40.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2396.853125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.853125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.506579 (E_RNA) where: Base-Base interactions energy: -1674.247 where: short stacking energy: -693.453 Base-Backbone interact. energy: -2.244 local terms energy: -726.015607 where: bonds (distance) C4'-P energy: -144.126 bonds (distance) P-C4' energy: -152.619 flat angles C4'-P-C4' energy: -155.349 flat angles P-C4'-P energy: -105.156 tors. eta vs tors. theta energy: -168.765 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -2316.225410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.225410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.262747 (E_RNA) where: Base-Base interactions energy: -1573.997 where: short stacking energy: -689.037 Base-Backbone interact. energy: -2.708 local terms energy: -746.557455 where: bonds (distance) C4'-P energy: -145.973 bonds (distance) P-C4' energy: -148.270 flat angles C4'-P-C4' energy: -155.642 flat angles P-C4'-P energy: -109.136 tors. eta vs tors. theta energy: -187.536 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -2194.000765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.000765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.204963 (E_RNA) where: Base-Base interactions energy: -1564.349 where: short stacking energy: -672.957 Base-Backbone interact. energy: 0.806 local terms energy: -639.661938 where: bonds (distance) C4'-P energy: -136.686 bonds (distance) P-C4' energy: -98.279 flat angles C4'-P-C4' energy: -144.345 flat angles P-C4'-P energy: -87.772 tors. eta vs tors. theta energy: -172.580 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -2116.004625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.004625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.525204 (E_RNA) where: Base-Base interactions energy: -1455.586 where: short stacking energy: -634.455 Base-Backbone interact. energy: -2.385 local terms energy: -673.554040 where: bonds (distance) C4'-P energy: -133.288 bonds (distance) P-C4' energy: -131.626 flat angles C4'-P-C4' energy: -140.164 flat angles P-C4'-P energy: -98.657 tors. eta vs tors. theta energy: -169.819 Dist. restrs. and SS energy: 15.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -1893.815974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.815974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.505205 (E_RNA) where: Base-Base interactions energy: -1289.302 where: short stacking energy: -536.370 Base-Backbone interact. energy: -0.732 local terms energy: -620.471484 where: bonds (distance) C4'-P energy: -113.303 bonds (distance) P-C4' energy: -121.948 flat angles C4'-P-C4' energy: -142.375 flat angles P-C4'-P energy: -92.319 tors. eta vs tors. theta energy: -150.525 Dist. restrs. and SS energy: 16.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -1805.345322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.345322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.872648 (E_RNA) where: Base-Base interactions energy: -1255.069 where: short stacking energy: -520.592 Base-Backbone interact. energy: -1.690 local terms energy: -567.113792 where: bonds (distance) C4'-P energy: -116.298 bonds (distance) P-C4' energy: -111.401 flat angles C4'-P-C4' energy: -138.438 flat angles P-C4'-P energy: -70.056 tors. eta vs tors. theta energy: -130.921 Dist. restrs. and SS energy: 18.527 (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: 3 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -1750.475479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.475479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.039482 (E_RNA) where: Base-Base interactions energy: -1227.031 where: short stacking energy: -534.024 Base-Backbone interact. energy: -0.741 local terms energy: -549.267354 where: bonds (distance) C4'-P energy: -101.099 bonds (distance) P-C4' energy: -109.664 flat angles C4'-P-C4' energy: -125.403 flat angles P-C4'-P energy: -89.493 tors. eta vs tors. theta energy: -123.608 Dist. restrs. and SS energy: 26.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1487.683901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.683901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.045293 (E_RNA) where: Base-Base interactions energy: -1009.632 where: short stacking energy: -434.830 Base-Backbone interact. energy: 3.323 local terms energy: -529.736332 where: bonds (distance) C4'-P energy: -111.606 bonds (distance) P-C4' energy: -117.472 flat angles C4'-P-C4' energy: -122.031 flat angles P-C4'-P energy: -72.344 tors. eta vs tors. theta energy: -106.284 Dist. restrs. and SS energy: 48.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2417.329903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.329903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.827193 (E_RNA) where: Base-Base interactions energy: -1663.191 where: short stacking energy: -710.814 Base-Backbone interact. energy: -3.695 local terms energy: -756.940671 where: bonds (distance) C4'-P energy: -150.637 bonds (distance) P-C4' energy: -161.355 flat angles C4'-P-C4' energy: -165.231 flat angles P-C4'-P energy: -105.186 tors. eta vs tors. theta energy: -174.531 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -2286.333227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.333227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.731276 (E_RNA) where: Base-Base interactions energy: -1571.452 where: short stacking energy: -685.069 Base-Backbone interact. energy: -0.526 local terms energy: -722.753057 where: bonds (distance) C4'-P energy: -131.334 bonds (distance) P-C4' energy: -151.006 flat angles C4'-P-C4' energy: -162.503 flat angles P-C4'-P energy: -97.809 tors. eta vs tors. theta energy: -180.100 Dist. restrs. and SS energy: 8.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -2217.085516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.085516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.548217 (E_RNA) where: Base-Base interactions energy: -1545.498 where: short stacking energy: -662.579 Base-Backbone interact. energy: -5.505 local terms energy: -672.545217 where: bonds (distance) C4'-P energy: -121.343 bonds (distance) P-C4' energy: -136.006 flat angles C4'-P-C4' energy: -139.382 flat angles P-C4'-P energy: -97.728 tors. eta vs tors. theta energy: -178.086 Dist. restrs. and SS energy: 6.463 (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: 6 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -2080.914313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.914313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.365028 (E_RNA) where: Base-Base interactions energy: -1429.932 where: short stacking energy: -615.353 Base-Backbone interact. energy: -3.264 local terms energy: -663.168823 where: bonds (distance) C4'-P energy: -128.749 bonds (distance) P-C4' energy: -136.090 flat angles C4'-P-C4' energy: -132.850 flat angles P-C4'-P energy: -93.426 tors. eta vs tors. theta energy: -172.053 Dist. restrs. and SS energy: 15.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -1953.246641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.246641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.057798 (E_RNA) where: Base-Base interactions energy: -1350.977 where: short stacking energy: -577.468 Base-Backbone interact. energy: 1.428 local terms energy: -620.508823 where: bonds (distance) C4'-P energy: -113.369 bonds (distance) P-C4' energy: -121.065 flat angles C4'-P-C4' energy: -131.301 flat angles P-C4'-P energy: -98.856 tors. eta vs tors. theta energy: -155.917 Dist. restrs. and SS energy: 16.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -1777.419877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.419877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.903538 (E_RNA) where: Base-Base interactions energy: -1233.889 where: short stacking energy: -513.567 Base-Backbone interact. energy: -2.178 local terms energy: -559.836830 where: bonds (distance) C4'-P energy: -108.345 bonds (distance) P-C4' energy: -133.259 flat angles C4'-P-C4' energy: -115.882 flat angles P-C4'-P energy: -68.902 tors. eta vs tors. theta energy: -133.449 Dist. restrs. and SS energy: 18.484 (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: 3 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -1735.816612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.816612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.494343 (E_RNA) where: Base-Base interactions energy: -1213.659 where: short stacking energy: -517.445 Base-Backbone interact. energy: -2.997 local terms energy: -544.837844 where: bonds (distance) C4'-P energy: -129.374 bonds (distance) P-C4' energy: -111.408 flat angles C4'-P-C4' energy: -116.504 flat angles P-C4'-P energy: -59.235 tors. eta vs tors. theta energy: -128.317 Dist. restrs. and SS energy: 25.678 (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: 156 Temperature: 1.350000 Total energy: -1426.123563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.123563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.218945 (E_RNA) where: Base-Base interactions energy: -971.426 where: short stacking energy: -418.399 Base-Backbone interact. energy: 4.569 local terms energy: -500.362170 where: bonds (distance) C4'-P energy: -99.860 bonds (distance) P-C4' energy: -108.597 flat angles C4'-P-C4' energy: -128.218 flat angles P-C4'-P energy: -65.731 tors. eta vs tors. theta energy: -97.957 Dist. restrs. and SS energy: 41.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2419.667829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.667829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.033454 (E_RNA) where: Base-Base interactions energy: -1685.660 where: short stacking energy: -690.907 Base-Backbone interact. energy: -2.655 local terms energy: -739.717864 where: bonds (distance) C4'-P energy: -143.874 bonds (distance) P-C4' energy: -152.875 flat angles C4'-P-C4' energy: -170.326 flat angles P-C4'-P energy: -98.322 tors. eta vs tors. theta energy: -174.321 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -2289.020287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.020287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.046504 (E_RNA) where: Base-Base interactions energy: -1539.737 where: short stacking energy: -674.864 Base-Backbone interact. energy: -1.982 local terms energy: -756.327404 where: bonds (distance) C4'-P energy: -144.503 bonds (distance) P-C4' energy: -145.773 flat angles C4'-P-C4' energy: -162.962 flat angles P-C4'-P energy: -115.861 tors. eta vs tors. theta energy: -187.229 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -2257.828469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.828469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.987929 (E_RNA) where: Base-Base interactions energy: -1564.978 where: short stacking energy: -650.930 Base-Backbone interact. energy: -2.974 local terms energy: -696.035920 where: bonds (distance) C4'-P energy: -142.467 bonds (distance) P-C4' energy: -128.407 flat angles C4'-P-C4' energy: -139.407 flat angles P-C4'-P energy: -106.222 tors. eta vs tors. theta energy: -179.532 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: 6 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -2047.691875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.691875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.620163 (E_RNA) where: Base-Base interactions energy: -1426.156 where: short stacking energy: -617.829 Base-Backbone interact. energy: 3.803 local terms energy: -638.267233 where: bonds (distance) C4'-P energy: -120.012 bonds (distance) P-C4' energy: -125.507 flat angles C4'-P-C4' energy: -137.641 flat angles P-C4'-P energy: -86.204 tors. eta vs tors. theta energy: -168.903 Dist. restrs. and SS energy: 12.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -2006.432030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.432030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.151397 (E_RNA) where: Base-Base interactions energy: -1390.810 where: short stacking energy: -593.106 Base-Backbone interact. energy: 3.125 local terms energy: -639.466138 where: bonds (distance) C4'-P energy: -130.981 bonds (distance) P-C4' energy: -128.182 flat angles C4'-P-C4' energy: -139.447 flat angles P-C4'-P energy: -77.072 tors. eta vs tors. theta energy: -163.784 Dist. restrs. and SS energy: 20.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -1842.776620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.776620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.982891 (E_RNA) where: Base-Base interactions energy: -1282.928 where: short stacking energy: -518.655 Base-Backbone interact. energy: -2.972 local terms energy: -578.082465 where: bonds (distance) C4'-P energy: -123.114 bonds (distance) P-C4' energy: -124.912 flat angles C4'-P-C4' energy: -110.467 flat angles P-C4'-P energy: -78.285 tors. eta vs tors. theta energy: -141.305 Dist. restrs. and SS energy: 21.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -1746.413339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.413339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.122299 (E_RNA) where: Base-Base interactions energy: -1225.847 where: short stacking energy: -487.529 Base-Backbone interact. energy: -2.262 local terms energy: -541.013161 where: bonds (distance) C4'-P energy: -83.135 bonds (distance) P-C4' energy: -126.440 flat angles C4'-P-C4' energy: -135.541 flat angles P-C4'-P energy: -62.038 tors. eta vs tors. theta energy: -133.859 Dist. restrs. and SS energy: 22.709 (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: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1457.578622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.578622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.143506 (E_RNA) where: Base-Base interactions energy: -987.798 where: short stacking energy: -437.291 Base-Backbone interact. energy: -0.768 local terms energy: -527.577721 where: bonds (distance) C4'-P energy: -117.109 bonds (distance) P-C4' energy: -124.061 flat angles C4'-P-C4' energy: -111.905 flat angles P-C4'-P energy: -70.649 tors. eta vs tors. theta energy: -103.854 Dist. restrs. and SS energy: 58.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2408.502075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.502075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.825575 (E_RNA) where: Base-Base interactions energy: -1694.409 where: short stacking energy: -722.396 Base-Backbone interact. energy: 1.968 local terms energy: -723.384787 where: bonds (distance) C4'-P energy: -132.704 bonds (distance) P-C4' energy: -141.367 flat angles C4'-P-C4' energy: -167.703 flat angles P-C4'-P energy: -96.864 tors. eta vs tors. theta energy: -184.747 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -2264.999083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.999083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.175823 (E_RNA) where: Base-Base interactions energy: -1560.656 where: short stacking energy: -663.536 Base-Backbone interact. energy: 4.283 local terms energy: -716.802146 where: bonds (distance) C4'-P energy: -143.227 bonds (distance) P-C4' energy: -141.991 flat angles C4'-P-C4' energy: -158.812 flat angles P-C4'-P energy: -101.251 tors. eta vs tors. theta energy: -171.522 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -2251.064815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.064815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.678460 (E_RNA) where: Base-Base interactions energy: -1571.231 where: short stacking energy: -633.359 Base-Backbone interact. energy: -3.425 local terms energy: -681.021586 where: bonds (distance) C4'-P energy: -120.579 bonds (distance) P-C4' energy: -133.208 flat angles C4'-P-C4' energy: -152.861 flat angles P-C4'-P energy: -91.091 tors. eta vs tors. theta energy: -183.283 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -2060.390324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.390324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.650469 (E_RNA) where: Base-Base interactions energy: -1436.808 where: short stacking energy: -604.631 Base-Backbone interact. energy: 0.517 local terms energy: -637.359891 where: bonds (distance) C4'-P energy: -115.266 bonds (distance) P-C4' energy: -131.960 flat angles C4'-P-C4' energy: -149.521 flat angles P-C4'-P energy: -78.145 tors. eta vs tors. theta energy: -162.468 Dist. restrs. and SS energy: 13.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -2016.216894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.216894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.998241 (E_RNA) where: Base-Base interactions energy: -1393.840 where: short stacking energy: -613.314 Base-Backbone interact. energy: -0.889 local terms energy: -643.268450 where: bonds (distance) C4'-P energy: -127.969 bonds (distance) P-C4' energy: -129.951 flat angles C4'-P-C4' energy: -134.824 flat angles P-C4'-P energy: -81.362 tors. eta vs tors. theta energy: -169.162 Dist. restrs. and SS energy: 21.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -1897.495767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.495767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.749294 (E_RNA) where: Base-Base interactions energy: -1337.655 where: short stacking energy: -559.507 Base-Backbone interact. energy: 1.880 local terms energy: -578.973407 where: bonds (distance) C4'-P energy: -110.914 bonds (distance) P-C4' energy: -108.931 flat angles C4'-P-C4' energy: -130.470 flat angles P-C4'-P energy: -81.063 tors. eta vs tors. theta energy: -147.595 Dist. restrs. and SS energy: 17.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -1820.699989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.699989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.194082 (E_RNA) where: Base-Base interactions energy: -1277.129 where: short stacking energy: -543.945 Base-Backbone interact. energy: -3.153 local terms energy: -558.911784 where: bonds (distance) C4'-P energy: -121.078 bonds (distance) P-C4' energy: -109.369 flat angles C4'-P-C4' energy: -116.380 flat angles P-C4'-P energy: -77.147 tors. eta vs tors. theta energy: -134.937 Dist. restrs. and SS energy: 18.494 (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: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1475.132821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.132821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.887429 (E_RNA) where: Base-Base interactions energy: -1025.444 where: short stacking energy: -419.594 Base-Backbone interact. energy: -0.187 local terms energy: -497.255686 where: bonds (distance) C4'-P energy: -100.580 bonds (distance) P-C4' energy: -103.842 flat angles C4'-P-C4' energy: -126.698 flat angles P-C4'-P energy: -70.822 tors. eta vs tors. theta energy: -95.313 Dist. restrs. and SS energy: 47.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2424.915816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.915816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.243164 (E_RNA) where: Base-Base interactions energy: -1705.607 where: short stacking energy: -728.090 Base-Backbone interact. energy: -3.198 local terms energy: -724.438141 where: bonds (distance) C4'-P energy: -128.263 bonds (distance) P-C4' energy: -142.154 flat angles C4'-P-C4' energy: -159.499 flat angles P-C4'-P energy: -111.512 tors. eta vs tors. theta energy: -183.010 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -2313.603385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.603385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.447475 (E_RNA) where: Base-Base interactions energy: -1593.763 where: short stacking energy: -676.596 Base-Backbone interact. energy: -0.296 local terms energy: -725.388706 where: bonds (distance) C4'-P energy: -141.770 bonds (distance) P-C4' energy: -130.864 flat angles C4'-P-C4' energy: -158.535 flat angles P-C4'-P energy: -109.161 tors. eta vs tors. theta energy: -185.059 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -2265.198851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.198851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.416991 (E_RNA) where: Base-Base interactions energy: -1550.448 where: short stacking energy: -642.252 Base-Backbone interact. energy: -4.435 local terms energy: -718.533902 where: bonds (distance) C4'-P energy: -137.455 bonds (distance) P-C4' energy: -151.411 flat angles C4'-P-C4' energy: -150.670 flat angles P-C4'-P energy: -100.337 tors. eta vs tors. theta energy: -178.661 Dist. restrs. and SS energy: 8.218 (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: 6 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -2130.659078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.659078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.435154 (E_RNA) where: Base-Base interactions energy: -1476.312 where: short stacking energy: -641.963 Base-Backbone interact. energy: -2.063 local terms energy: -671.059856 where: bonds (distance) C4'-P energy: -138.780 bonds (distance) P-C4' energy: -129.775 flat angles C4'-P-C4' energy: -143.687 flat angles P-C4'-P energy: -90.321 tors. eta vs tors. theta energy: -168.496 Dist. restrs. and SS energy: 18.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -2001.889797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.889797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.004463 (E_RNA) where: Base-Base interactions energy: -1385.120 where: short stacking energy: -582.849 Base-Backbone interact. energy: -2.266 local terms energy: -625.618100 where: bonds (distance) C4'-P energy: -115.097 bonds (distance) P-C4' energy: -134.607 flat angles C4'-P-C4' energy: -127.660 flat angles P-C4'-P energy: -94.274 tors. eta vs tors. theta energy: -153.981 Dist. restrs. and SS energy: 11.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -1846.515753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.515753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.248038 (E_RNA) where: Base-Base interactions energy: -1311.039 where: short stacking energy: -558.220 Base-Backbone interact. energy: -1.354 local terms energy: -551.855626 where: bonds (distance) C4'-P energy: -111.750 bonds (distance) P-C4' energy: -101.452 flat angles C4'-P-C4' energy: -128.222 flat angles P-C4'-P energy: -62.146 tors. eta vs tors. theta energy: -148.286 Dist. restrs. and SS energy: 17.732 (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: 3 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -1755.934314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.934314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.303311 (E_RNA) where: Base-Base interactions energy: -1224.232 where: short stacking energy: -503.981 Base-Backbone interact. energy: -2.595 local terms energy: -564.476165 where: bonds (distance) C4'-P energy: -118.557 bonds (distance) P-C4' energy: -125.260 flat angles C4'-P-C4' energy: -121.139 flat angles P-C4'-P energy: -74.819 tors. eta vs tors. theta energy: -124.701 Dist. restrs. and SS energy: 35.369 (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: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1453.563425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.563425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.929799 (E_RNA) where: Base-Base interactions energy: -993.711 where: short stacking energy: -419.178 Base-Backbone interact. energy: 6.253 local terms energy: -532.471873 where: bonds (distance) C4'-P energy: -90.929 bonds (distance) P-C4' energy: -135.538 flat angles C4'-P-C4' energy: -125.663 flat angles P-C4'-P energy: -67.878 tors. eta vs tors. theta energy: -112.464 Dist. restrs. and SS energy: 66.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2411.815870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.815870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.488290 (E_RNA) where: Base-Base interactions energy: -1698.604 where: short stacking energy: -723.063 Base-Backbone interact. energy: 1.882 local terms energy: -721.766438 where: bonds (distance) C4'-P energy: -137.241 bonds (distance) P-C4' energy: -142.650 flat angles C4'-P-C4' energy: -154.359 flat angles P-C4'-P energy: -104.930 tors. eta vs tors. theta energy: -182.586 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -2345.722348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.722348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.006164 (E_RNA) where: Base-Base interactions energy: -1618.059 where: short stacking energy: -676.311 Base-Backbone interact. energy: -3.613 local terms energy: -732.333679 where: bonds (distance) C4'-P energy: -138.817 bonds (distance) P-C4' energy: -131.762 flat angles C4'-P-C4' energy: -163.890 flat angles P-C4'-P energy: -108.037 tors. eta vs tors. theta energy: -189.828 Dist. restrs. and SS energy: 8.284 (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: 8 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -2215.162466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.162466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.468412 (E_RNA) where: Base-Base interactions energy: -1519.273 where: short stacking energy: -642.086 Base-Backbone interact. energy: -6.359 local terms energy: -699.837061 where: bonds (distance) C4'-P energy: -139.025 bonds (distance) P-C4' energy: -140.747 flat angles C4'-P-C4' energy: -159.513 flat angles P-C4'-P energy: -94.437 tors. eta vs tors. theta energy: -166.115 Dist. restrs. and SS energy: 10.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -2096.259387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.259387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.241621 (E_RNA) where: Base-Base interactions energy: -1473.581 where: short stacking energy: -625.458 Base-Backbone interact. energy: 0.462 local terms energy: -634.123278 where: bonds (distance) C4'-P energy: -134.431 bonds (distance) P-C4' energy: -130.432 flat angles C4'-P-C4' energy: -129.546 flat angles P-C4'-P energy: -81.075 tors. eta vs tors. theta energy: -158.639 Dist. restrs. and SS energy: 10.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -1995.937322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.937322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.390581 (E_RNA) where: Base-Base interactions energy: -1392.043 where: short stacking energy: -571.096 Base-Backbone interact. energy: -1.728 local terms energy: -621.619655 where: bonds (distance) C4'-P energy: -101.456 bonds (distance) P-C4' energy: -122.095 flat angles C4'-P-C4' energy: -137.541 flat angles P-C4'-P energy: -91.833 tors. eta vs tors. theta energy: -168.695 Dist. restrs. and SS energy: 19.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -1824.300855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.300855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.388738 (E_RNA) where: Base-Base interactions energy: -1246.142 where: short stacking energy: -520.667 Base-Backbone interact. energy: -1.896 local terms energy: -600.350631 where: bonds (distance) C4'-P energy: -132.251 bonds (distance) P-C4' energy: -133.820 flat angles C4'-P-C4' energy: -132.759 flat angles P-C4'-P energy: -63.674 tors. eta vs tors. theta energy: -137.847 Dist. restrs. and SS energy: 24.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -1682.992130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.992130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.559746 (E_RNA) where: Base-Base interactions energy: -1209.830 where: short stacking energy: -518.279 Base-Backbone interact. energy: -2.187 local terms energy: -504.543129 where: bonds (distance) C4'-P energy: -106.271 bonds (distance) P-C4' energy: -95.008 flat angles C4'-P-C4' energy: -118.810 flat angles P-C4'-P energy: -54.733 tors. eta vs tors. theta energy: -129.723 Dist. restrs. and SS energy: 33.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1477.036182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.036182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.000700 (E_RNA) where: Base-Base interactions energy: -993.102 where: short stacking energy: -421.582 Base-Backbone interact. energy: -0.999 local terms energy: -533.899600 where: bonds (distance) C4'-P energy: -125.109 bonds (distance) P-C4' energy: -116.313 flat angles C4'-P-C4' energy: -119.135 flat angles P-C4'-P energy: -58.826 tors. eta vs tors. theta energy: -114.517 Dist. restrs. and SS energy: 50.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2409.905497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.905497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.867288 (E_RNA) where: Base-Base interactions energy: -1694.515 where: short stacking energy: -682.638 Base-Backbone interact. energy: -2.926 local terms energy: -722.426323 where: bonds (distance) C4'-P energy: -148.358 bonds (distance) P-C4' energy: -143.146 flat angles C4'-P-C4' energy: -158.999 flat angles P-C4'-P energy: -99.826 tors. eta vs tors. theta energy: -172.097 Dist. restrs. and SS energy: 9.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -2368.874306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.874306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.740619 (E_RNA) where: Base-Base interactions energy: -1645.509 where: short stacking energy: -690.806 Base-Backbone interact. energy: -4.958 local terms energy: -727.273639 where: bonds (distance) C4'-P energy: -147.591 bonds (distance) P-C4' energy: -143.091 flat angles C4'-P-C4' energy: -146.319 flat angles P-C4'-P energy: -101.539 tors. eta vs tors. theta energy: -188.735 Dist. restrs. and SS energy: 8.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -2223.151832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.151832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.209756 (E_RNA) where: Base-Base interactions energy: -1551.833 where: short stacking energy: -640.271 Base-Backbone interact. energy: 0.318 local terms energy: -678.695245 where: bonds (distance) C4'-P energy: -127.945 bonds (distance) P-C4' energy: -119.781 flat angles C4'-P-C4' energy: -160.410 flat angles P-C4'-P energy: -101.432 tors. eta vs tors. theta energy: -169.128 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -2088.841864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.841864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.936349 (E_RNA) where: Base-Base interactions energy: -1464.887 where: short stacking energy: -601.307 Base-Backbone interact. energy: -1.493 local terms energy: -632.556014 where: bonds (distance) C4'-P energy: -127.453 bonds (distance) P-C4' energy: -122.094 flat angles C4'-P-C4' energy: -133.220 flat angles P-C4'-P energy: -84.601 tors. eta vs tors. theta energy: -165.188 Dist. restrs. and SS energy: 10.094 (S_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: 161 Temperature: 1.157143 Total energy: -1988.163361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.163361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.326140 (E_RNA) where: Base-Base interactions energy: -1360.899 where: short stacking energy: -595.798 Base-Backbone interact. energy: -1.409 local terms energy: -645.018751 where: bonds (distance) C4'-P energy: -133.204 bonds (distance) P-C4' energy: -115.256 flat angles C4'-P-C4' energy: -142.049 flat angles P-C4'-P energy: -89.415 tors. eta vs tors. theta energy: -165.094 Dist. restrs. and SS energy: 19.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -1873.351543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.351543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.898990 (E_RNA) where: Base-Base interactions energy: -1290.164 where: short stacking energy: -556.691 Base-Backbone interact. energy: -0.645 local terms energy: -602.090773 where: bonds (distance) C4'-P energy: -127.842 bonds (distance) P-C4' energy: -122.299 flat angles C4'-P-C4' energy: -127.473 flat angles P-C4'-P energy: -88.525 tors. eta vs tors. theta energy: -135.951 Dist. restrs. and SS energy: 19.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -1752.065721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.065721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.816853 (E_RNA) where: Base-Base interactions energy: -1187.402 where: short stacking energy: -504.530 Base-Backbone interact. energy: -3.292 local terms energy: -582.122582 where: bonds (distance) C4'-P energy: -119.926 bonds (distance) P-C4' energy: -115.059 flat angles C4'-P-C4' energy: -136.044 flat angles P-C4'-P energy: -75.925 tors. eta vs tors. theta energy: -135.169 Dist. restrs. and SS energy: 20.751 (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: 161 Temperature: 1.350000 Total energy: -1524.200257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.200257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.090067 (E_RNA) where: Base-Base interactions energy: -1066.758 where: short stacking energy: -460.983 Base-Backbone interact. energy: -2.260 local terms energy: -494.071652 where: bonds (distance) C4'-P energy: -82.263 bonds (distance) P-C4' energy: -116.007 flat angles C4'-P-C4' energy: -117.735 flat angles P-C4'-P energy: -60.315 tors. eta vs tors. theta energy: -117.753 Dist. restrs. and SS energy: 38.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2423.067924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.067924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.460583 (E_RNA) where: Base-Base interactions energy: -1692.880 where: short stacking energy: -701.647 Base-Backbone interact. energy: -1.558 local terms energy: -736.022681 where: bonds (distance) C4'-P energy: -162.730 bonds (distance) P-C4' energy: -149.205 flat angles C4'-P-C4' energy: -151.766 flat angles P-C4'-P energy: -92.872 tors. eta vs tors. theta energy: -179.450 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -2307.169283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.169283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.784996 (E_RNA) where: Base-Base interactions energy: -1573.367 where: short stacking energy: -685.889 Base-Backbone interact. energy: -0.480 local terms energy: -742.937969 where: bonds (distance) C4'-P energy: -138.845 bonds (distance) P-C4' energy: -145.162 flat angles C4'-P-C4' energy: -160.711 flat angles P-C4'-P energy: -105.923 tors. eta vs tors. theta energy: -192.296 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: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -2216.035165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.035165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.915479 (E_RNA) where: Base-Base interactions energy: -1541.254 where: short stacking energy: -639.674 Base-Backbone interact. energy: -4.647 local terms energy: -678.014620 where: bonds (distance) C4'-P energy: -137.698 bonds (distance) P-C4' energy: -119.630 flat angles C4'-P-C4' energy: -149.321 flat angles P-C4'-P energy: -99.611 tors. eta vs tors. theta energy: -171.754 Dist. restrs. and SS energy: 7.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -2126.634696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.634696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.888058 (E_RNA) where: Base-Base interactions energy: -1486.864 where: short stacking energy: -652.670 Base-Backbone interact. energy: 6.106 local terms energy: -654.130715 where: bonds (distance) C4'-P energy: -125.390 bonds (distance) P-C4' energy: -122.292 flat angles C4'-P-C4' energy: -140.165 flat angles P-C4'-P energy: -89.849 tors. eta vs tors. theta energy: -176.434 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: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -1967.691793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.691793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.381581 (E_RNA) where: Base-Base interactions energy: -1352.879 where: short stacking energy: -589.353 Base-Backbone interact. energy: -1.511 local terms energy: -634.992164 where: bonds (distance) C4'-P energy: -132.564 bonds (distance) P-C4' energy: -116.667 flat angles C4'-P-C4' energy: -134.063 flat angles P-C4'-P energy: -84.373 tors. eta vs tors. theta energy: -167.325 Dist. restrs. and SS energy: 21.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -1867.404512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.404512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.654272 (E_RNA) where: Base-Base interactions energy: -1309.220 where: short stacking energy: -546.863 Base-Backbone interact. energy: -1.297 local terms energy: -569.136872 where: bonds (distance) C4'-P energy: -124.863 bonds (distance) P-C4' energy: -101.289 flat angles C4'-P-C4' energy: -131.088 flat angles P-C4'-P energy: -79.277 tors. eta vs tors. theta energy: -132.619 Dist. restrs. and SS energy: 12.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -1704.352138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.352138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.273502 (E_RNA) where: Base-Base interactions energy: -1194.141 where: short stacking energy: -513.520 Base-Backbone interact. energy: -1.885 local terms energy: -535.248099 where: bonds (distance) C4'-P energy: -106.673 bonds (distance) P-C4' energy: -112.381 flat angles C4'-P-C4' energy: -121.084 flat angles P-C4'-P energy: -61.285 tors. eta vs tors. theta energy: -133.825 Dist. restrs. and SS energy: 26.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1544.907800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.907800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.951635 (E_RNA) where: Base-Base interactions energy: -1076.759 where: short stacking energy: -465.224 Base-Backbone interact. energy: 0.421 local terms energy: -515.613223 where: bonds (distance) C4'-P energy: -110.173 bonds (distance) P-C4' energy: -106.982 flat angles C4'-P-C4' energy: -107.606 flat angles P-C4'-P energy: -74.969 tors. eta vs tors. theta energy: -115.884 Dist. restrs. and SS energy: 47.044 (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: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2466.149895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.149895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.490536 (E_RNA) where: Base-Base interactions energy: -1729.781 where: short stacking energy: -733.206 Base-Backbone interact. energy: -2.440 local terms energy: -744.268796 where: bonds (distance) C4'-P energy: -144.836 bonds (distance) P-C4' energy: -148.501 flat angles C4'-P-C4' energy: -171.612 flat angles P-C4'-P energy: -92.191 tors. eta vs tors. theta energy: -187.129 Dist. restrs. and SS energy: 10.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -2309.083864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.083864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.925605 (E_RNA) where: Base-Base interactions energy: -1608.999 where: short stacking energy: -680.630 Base-Backbone interact. energy: -3.754 local terms energy: -706.172929 where: bonds (distance) C4'-P energy: -133.669 bonds (distance) P-C4' energy: -131.727 flat angles C4'-P-C4' energy: -150.746 flat angles P-C4'-P energy: -101.166 tors. eta vs tors. theta energy: -188.865 Dist. restrs. and SS energy: 9.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -2242.014304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.014304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.611696 (E_RNA) where: Base-Base interactions energy: -1526.799 where: short stacking energy: -653.527 Base-Backbone interact. energy: -4.241 local terms energy: -719.571776 where: bonds (distance) C4'-P energy: -144.095 bonds (distance) P-C4' energy: -141.997 flat angles C4'-P-C4' energy: -158.151 flat angles P-C4'-P energy: -101.431 tors. eta vs tors. theta energy: -173.898 Dist. restrs. and SS energy: 8.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -2127.474672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.474672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.002210 (E_RNA) where: Base-Base interactions energy: -1487.985 where: short stacking energy: -645.427 Base-Backbone interact. energy: -2.124 local terms energy: -644.893512 where: bonds (distance) C4'-P energy: -131.151 bonds (distance) P-C4' energy: -116.053 flat angles C4'-P-C4' energy: -134.668 flat angles P-C4'-P energy: -90.860 tors. eta vs tors. theta energy: -172.162 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -1991.312127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.312127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.565111 (E_RNA) where: Base-Base interactions energy: -1369.344 where: short stacking energy: -583.543 Base-Backbone interact. energy: -2.051 local terms energy: -642.170487 where: bonds (distance) C4'-P energy: -115.302 bonds (distance) P-C4' energy: -140.509 flat angles C4'-P-C4' energy: -156.064 flat angles P-C4'-P energy: -64.733 tors. eta vs tors. theta energy: -165.562 Dist. restrs. and SS energy: 22.253 (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: 163 Temperature: 1.221429 Total energy: -1882.133853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.133853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.657232 (E_RNA) where: Base-Base interactions energy: -1304.789 where: short stacking energy: -524.298 Base-Backbone interact. energy: 4.048 local terms energy: -590.916062 where: bonds (distance) C4'-P energy: -128.122 bonds (distance) P-C4' energy: -130.858 flat angles C4'-P-C4' energy: -117.965 flat angles P-C4'-P energy: -78.512 tors. eta vs tors. theta energy: -135.458 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: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -1736.143255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.143255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.251898 (E_RNA) where: Base-Base interactions energy: -1173.355 where: short stacking energy: -501.710 Base-Backbone interact. energy: 3.157 local terms energy: -600.053002 where: bonds (distance) C4'-P energy: -116.138 bonds (distance) P-C4' energy: -133.585 flat angles C4'-P-C4' energy: -132.057 flat angles P-C4'-P energy: -84.934 tors. eta vs tors. theta energy: -133.339 Dist. restrs. and SS energy: 34.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1515.406613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.406613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.236310 (E_RNA) where: Base-Base interactions energy: -1054.434 where: short stacking energy: -441.604 Base-Backbone interact. energy: 0.667 local terms energy: -500.469400 where: bonds (distance) C4'-P energy: -116.632 bonds (distance) P-C4' energy: -113.290 flat angles C4'-P-C4' energy: -109.268 flat angles P-C4'-P energy: -52.946 tors. eta vs tors. theta energy: -108.333 Dist. restrs. and SS energy: 38.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2417.000617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.000617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.342044 (E_RNA) where: Base-Base interactions energy: -1690.849 where: short stacking energy: -718.761 Base-Backbone interact. energy: -0.789 local terms energy: -734.703566 where: bonds (distance) C4'-P energy: -128.743 bonds (distance) P-C4' energy: -153.614 flat angles C4'-P-C4' energy: -169.271 flat angles P-C4'-P energy: -95.936 tors. eta vs tors. theta energy: -187.140 Dist. restrs. and SS energy: 9.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -2356.697611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.697611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.555128 (E_RNA) where: Base-Base interactions energy: -1638.234 where: short stacking energy: -670.996 Base-Backbone interact. energy: -4.851 local terms energy: -724.470188 where: bonds (distance) C4'-P energy: -144.153 bonds (distance) P-C4' energy: -132.381 flat angles C4'-P-C4' energy: -157.010 flat angles P-C4'-P energy: -104.949 tors. eta vs tors. theta energy: -185.977 Dist. restrs. and SS energy: 10.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -2246.380118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.380118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.955616 (E_RNA) where: Base-Base interactions energy: -1562.578 where: short stacking energy: -677.224 Base-Backbone interact. energy: 0.060 local terms energy: -691.437143 where: bonds (distance) C4'-P energy: -125.991 bonds (distance) P-C4' energy: -131.508 flat angles C4'-P-C4' energy: -152.406 flat angles P-C4'-P energy: -105.727 tors. eta vs tors. theta energy: -175.805 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -2092.516258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.516258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.308318 (E_RNA) where: Base-Base interactions energy: -1464.429 where: short stacking energy: -626.031 Base-Backbone interact. energy: -1.742 local terms energy: -640.136967 where: bonds (distance) C4'-P energy: -116.607 bonds (distance) P-C4' energy: -124.472 flat angles C4'-P-C4' energy: -135.871 flat angles P-C4'-P energy: -96.942 tors. eta vs tors. theta energy: -166.245 Dist. restrs. and SS energy: 13.792 (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: 7 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -1982.819134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.819134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.514059 (E_RNA) where: Base-Base interactions energy: -1365.809 where: short stacking energy: -608.077 Base-Backbone interact. energy: -1.831 local terms energy: -634.874146 where: bonds (distance) C4'-P energy: -126.469 bonds (distance) P-C4' energy: -113.962 flat angles C4'-P-C4' energy: -129.854 flat angles P-C4'-P energy: -98.307 tors. eta vs tors. theta energy: -166.282 Dist. restrs. and SS energy: 19.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -1907.243923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.243923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.473132 (E_RNA) where: Base-Base interactions energy: -1323.882 where: short stacking energy: -552.868 Base-Backbone interact. energy: -1.415 local terms energy: -590.176255 where: bonds (distance) C4'-P energy: -112.310 bonds (distance) P-C4' energy: -109.586 flat angles C4'-P-C4' energy: -131.429 flat angles P-C4'-P energy: -86.082 tors. eta vs tors. theta energy: -150.768 Dist. restrs. and SS energy: 8.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -1709.349316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.349316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.059993 (E_RNA) where: Base-Base interactions energy: -1170.730 where: short stacking energy: -514.832 Base-Backbone interact. energy: -2.000 local terms energy: -562.329277 where: bonds (distance) C4'-P energy: -101.260 bonds (distance) P-C4' energy: -114.951 flat angles C4'-P-C4' energy: -131.443 flat angles P-C4'-P energy: -77.320 tors. eta vs tors. theta energy: -137.356 Dist. restrs. and SS energy: 25.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1530.702631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.702631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.261314 (E_RNA) where: Base-Base interactions energy: -1070.525 where: short stacking energy: -464.169 Base-Backbone interact. energy: 3.747 local terms energy: -515.482705 where: bonds (distance) C4'-P energy: -98.937 bonds (distance) P-C4' energy: -109.867 flat angles C4'-P-C4' energy: -112.867 flat angles P-C4'-P energy: -76.386 tors. eta vs tors. theta energy: -117.426 Dist. restrs. and SS energy: 51.559 (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: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2413.138019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.138019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.960275 (E_RNA) where: Base-Base interactions energy: -1694.038 where: short stacking energy: -688.952 Base-Backbone interact. energy: -2.796 local terms energy: -721.126815 where: bonds (distance) C4'-P energy: -142.078 bonds (distance) P-C4' energy: -157.591 flat angles C4'-P-C4' energy: -147.022 flat angles P-C4'-P energy: -97.078 tors. eta vs tors. theta energy: -177.358 Dist. restrs. and SS energy: 4.822 (S_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: 165 Temperature: 0.964286 Total energy: -2338.999505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.999505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.037302 (E_RNA) where: Base-Base interactions energy: -1606.604 where: short stacking energy: -683.258 Base-Backbone interact. energy: -2.480 local terms energy: -740.952577 where: bonds (distance) C4'-P energy: -139.289 bonds (distance) P-C4' energy: -148.928 flat angles C4'-P-C4' energy: -145.538 flat angles P-C4'-P energy: -107.127 tors. eta vs tors. theta energy: -200.071 Dist. restrs. and SS energy: 11.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -2221.817316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.817316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.565645 (E_RNA) where: Base-Base interactions energy: -1521.400 where: short stacking energy: -661.526 Base-Backbone interact. energy: -4.131 local terms energy: -707.035207 where: bonds (distance) C4'-P energy: -143.196 bonds (distance) P-C4' energy: -126.584 flat angles C4'-P-C4' energy: -171.473 flat angles P-C4'-P energy: -90.642 tors. eta vs tors. theta energy: -175.140 Dist. restrs. and SS energy: 10.748 (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: 6 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -2116.416276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.416276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.667486 (E_RNA) where: Base-Base interactions energy: -1468.338 where: short stacking energy: -639.474 Base-Backbone interact. energy: 0.320 local terms energy: -663.649874 where: bonds (distance) C4'-P energy: -127.954 bonds (distance) P-C4' energy: -104.939 flat angles C4'-P-C4' energy: -148.784 flat angles P-C4'-P energy: -105.491 tors. eta vs tors. theta energy: -176.482 Dist. restrs. and SS energy: 15.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -1963.773282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.773282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.738020 (E_RNA) where: Base-Base interactions energy: -1360.186 where: short stacking energy: -555.494 Base-Backbone interact. energy: -1.142 local terms energy: -623.410270 where: bonds (distance) C4'-P energy: -123.661 bonds (distance) P-C4' energy: -130.536 flat angles C4'-P-C4' energy: -137.975 flat angles P-C4'-P energy: -84.608 tors. eta vs tors. theta energy: -146.629 Dist. restrs. and SS energy: 20.965 (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: 165 Temperature: 1.221429 Total energy: -1935.771865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.771865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.615646 (E_RNA) where: Base-Base interactions energy: -1330.562 where: short stacking energy: -554.280 Base-Backbone interact. energy: -3.010 local terms energy: -615.044165 where: bonds (distance) C4'-P energy: -102.203 bonds (distance) P-C4' energy: -128.170 flat angles C4'-P-C4' energy: -136.999 flat angles P-C4'-P energy: -81.825 tors. eta vs tors. theta energy: -165.847 Dist. restrs. and SS energy: 12.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -1728.284871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.284871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.601877 (E_RNA) where: Base-Base interactions energy: -1172.640 where: short stacking energy: -494.879 Base-Backbone interact. energy: -0.619 local terms energy: -582.342151 where: bonds (distance) C4'-P energy: -110.265 bonds (distance) P-C4' energy: -129.717 flat angles C4'-P-C4' energy: -133.222 flat angles P-C4'-P energy: -74.508 tors. eta vs tors. theta energy: -134.631 Dist. restrs. and SS energy: 27.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1480.262892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.262892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.017420 (E_RNA) where: Base-Base interactions energy: -1039.075 where: short stacking energy: -413.925 Base-Backbone interact. energy: -2.950 local terms energy: -485.991734 where: bonds (distance) C4'-P energy: -117.416 bonds (distance) P-C4' energy: -103.693 flat angles C4'-P-C4' energy: -98.823 flat angles P-C4'-P energy: -81.731 tors. eta vs tors. theta energy: -84.329 Dist. restrs. and SS energy: 47.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2441.926213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.926213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.031726 (E_RNA) where: Base-Base interactions energy: -1702.017 where: short stacking energy: -703.696 Base-Backbone interact. energy: -2.785 local terms energy: -743.229228 where: bonds (distance) C4'-P energy: -141.256 bonds (distance) P-C4' energy: -154.873 flat angles C4'-P-C4' energy: -157.425 flat angles P-C4'-P energy: -109.590 tors. eta vs tors. theta energy: -180.085 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -2326.541282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.541282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.544996 (E_RNA) where: Base-Base interactions energy: -1611.631 where: short stacking energy: -677.640 Base-Backbone interact. energy: -4.049 local terms energy: -715.865571 where: bonds (distance) C4'-P energy: -134.397 bonds (distance) P-C4' energy: -149.590 flat angles C4'-P-C4' energy: -141.357 flat angles P-C4'-P energy: -95.154 tors. eta vs tors. theta energy: -195.368 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -2242.318237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.318237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.477292 (E_RNA) where: Base-Base interactions energy: -1564.283 where: short stacking energy: -658.717 Base-Backbone interact. energy: -1.737 local terms energy: -690.457554 where: bonds (distance) C4'-P energy: -127.921 bonds (distance) P-C4' energy: -124.642 flat angles C4'-P-C4' energy: -165.799 flat angles P-C4'-P energy: -91.443 tors. eta vs tors. theta energy: -180.653 Dist. restrs. and SS energy: 14.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -2150.758478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.758478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.420437 (E_RNA) where: Base-Base interactions energy: -1471.053 where: short stacking energy: -650.564 Base-Backbone interact. energy: -0.115 local terms energy: -695.252595 where: bonds (distance) C4'-P energy: -142.292 bonds (distance) P-C4' energy: -137.534 flat angles C4'-P-C4' energy: -147.284 flat angles P-C4'-P energy: -94.544 tors. eta vs tors. theta energy: -173.599 Dist. restrs. and SS energy: 15.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -2023.570421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.570421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.016913 (E_RNA) where: Base-Base interactions energy: -1390.370 where: short stacking energy: -605.369 Base-Backbone interact. energy: -1.843 local terms energy: -656.804019 where: bonds (distance) C4'-P energy: -131.824 bonds (distance) P-C4' energy: -131.763 flat angles C4'-P-C4' energy: -148.201 flat angles P-C4'-P energy: -74.247 tors. eta vs tors. theta energy: -170.768 Dist. restrs. and SS energy: 25.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -1967.205687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.205687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.083063 (E_RNA) where: Base-Base interactions energy: -1354.014 where: short stacking energy: -554.501 Base-Backbone interact. energy: -0.260 local terms energy: -624.809844 where: bonds (distance) C4'-P energy: -122.537 bonds (distance) P-C4' energy: -117.938 flat angles C4'-P-C4' energy: -125.595 flat angles P-C4'-P energy: -93.577 tors. eta vs tors. theta energy: -165.161 Dist. restrs. and SS energy: 11.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -1726.007835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.007835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.496496 (E_RNA) where: Base-Base interactions energy: -1193.998 where: short stacking energy: -514.737 Base-Backbone interact. energy: 0.915 local terms energy: -562.413733 where: bonds (distance) C4'-P energy: -121.465 bonds (distance) P-C4' energy: -128.266 flat angles C4'-P-C4' energy: -126.757 flat angles P-C4'-P energy: -56.082 tors. eta vs tors. theta energy: -129.844 Dist. restrs. and SS energy: 29.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1529.911514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.911514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.914708 (E_RNA) where: Base-Base interactions energy: -1041.409 where: short stacking energy: -445.523 Base-Backbone interact. energy: -0.356 local terms energy: -535.149622 where: bonds (distance) C4'-P energy: -123.295 bonds (distance) P-C4' energy: -114.992 flat angles C4'-P-C4' energy: -117.659 flat angles P-C4'-P energy: -80.282 tors. eta vs tors. theta energy: -98.921 Dist. restrs. and SS energy: 47.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2419.741334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.741334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.383583 (E_RNA) where: Base-Base interactions energy: -1709.445 where: short stacking energy: -708.515 Base-Backbone interact. energy: -1.443 local terms energy: -714.496052 where: bonds (distance) C4'-P energy: -149.989 bonds (distance) P-C4' energy: -141.581 flat angles C4'-P-C4' energy: -149.691 flat angles P-C4'-P energy: -93.132 tors. eta vs tors. theta energy: -180.102 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -2365.841731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.841731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.544867 (E_RNA) where: Base-Base interactions energy: -1643.304 where: short stacking energy: -707.559 Base-Backbone interact. energy: 3.129 local terms energy: -734.369320 where: bonds (distance) C4'-P energy: -156.817 bonds (distance) P-C4' energy: -119.362 flat angles C4'-P-C4' energy: -163.997 flat angles P-C4'-P energy: -99.672 tors. eta vs tors. theta energy: -194.521 Dist. restrs. and SS energy: 8.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -2199.857876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.857876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.498954 (E_RNA) where: Base-Base interactions energy: -1495.892 where: short stacking energy: -638.854 Base-Backbone interact. energy: -1.083 local terms energy: -714.524896 where: bonds (distance) C4'-P energy: -146.747 bonds (distance) P-C4' energy: -141.592 flat angles C4'-P-C4' energy: -159.776 flat angles P-C4'-P energy: -101.407 tors. eta vs tors. theta energy: -165.003 Dist. restrs. and SS energy: 11.641 (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: 6 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -2095.110493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.110493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.053789 (E_RNA) where: Base-Base interactions energy: -1471.923 where: short stacking energy: -627.633 Base-Backbone interact. energy: -2.298 local terms energy: -632.832112 where: bonds (distance) C4'-P energy: -119.074 bonds (distance) P-C4' energy: -125.720 flat angles C4'-P-C4' energy: -147.201 flat angles P-C4'-P energy: -83.956 tors. eta vs tors. theta energy: -156.882 Dist. restrs. and SS energy: 11.943 (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: 7 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -2037.277598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.277598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.798343 (E_RNA) where: Base-Base interactions energy: -1412.038 where: short stacking energy: -571.527 Base-Backbone interact. energy: -1.460 local terms energy: -639.299836 where: bonds (distance) C4'-P energy: -130.835 bonds (distance) P-C4' energy: -130.011 flat angles C4'-P-C4' energy: -132.742 flat angles P-C4'-P energy: -76.044 tors. eta vs tors. theta energy: -169.668 Dist. restrs. and SS energy: 15.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -1958.454403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.454403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.628818 (E_RNA) where: Base-Base interactions energy: -1335.919 where: short stacking energy: -571.596 Base-Backbone interact. energy: -2.684 local terms energy: -629.026087 where: bonds (distance) C4'-P energy: -128.562 bonds (distance) P-C4' energy: -129.755 flat angles C4'-P-C4' energy: -124.750 flat angles P-C4'-P energy: -97.410 tors. eta vs tors. theta energy: -148.548 Dist. restrs. and SS energy: 9.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -1757.605405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.605405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.835912 (E_RNA) where: Base-Base interactions energy: -1227.163 where: short stacking energy: -513.175 Base-Backbone interact. energy: -1.243 local terms energy: -555.429194 where: bonds (distance) C4'-P energy: -103.883 bonds (distance) P-C4' energy: -118.992 flat angles C4'-P-C4' energy: -123.612 flat angles P-C4'-P energy: -60.144 tors. eta vs tors. theta energy: -148.798 Dist. restrs. and SS energy: 26.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1540.424280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.424280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.267576 (E_RNA) where: Base-Base interactions energy: -1073.855 where: short stacking energy: -455.001 Base-Backbone interact. energy: -1.920 local terms energy: -505.493085 where: bonds (distance) C4'-P energy: -79.726 bonds (distance) P-C4' energy: -121.568 flat angles C4'-P-C4' energy: -112.822 flat angles P-C4'-P energy: -74.765 tors. eta vs tors. theta energy: -116.612 Dist. restrs. and SS energy: 40.843 (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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2458.983949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.983949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.295884 (E_RNA) where: Base-Base interactions energy: -1709.206 where: short stacking energy: -718.545 Base-Backbone interact. energy: -2.881 local terms energy: -751.209591 where: bonds (distance) C4'-P energy: -160.694 bonds (distance) P-C4' energy: -150.372 flat angles C4'-P-C4' energy: -157.089 flat angles P-C4'-P energy: -103.397 tors. eta vs tors. theta energy: -179.657 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -2320.762036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.762036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.630492 (E_RNA) where: Base-Base interactions energy: -1587.587 where: short stacking energy: -671.584 Base-Backbone interact. energy: -3.937 local terms energy: -737.105954 where: bonds (distance) C4'-P energy: -143.812 bonds (distance) P-C4' energy: -136.875 flat angles C4'-P-C4' energy: -151.319 flat angles P-C4'-P energy: -109.025 tors. eta vs tors. theta energy: -196.075 Dist. restrs. and SS energy: 7.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -2218.317197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.317197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.350575 (E_RNA) where: Base-Base interactions energy: -1532.614 where: short stacking energy: -655.201 Base-Backbone interact. energy: -0.491 local terms energy: -699.245969 where: bonds (distance) C4'-P energy: -129.608 bonds (distance) P-C4' energy: -133.457 flat angles C4'-P-C4' energy: -158.400 flat angles P-C4'-P energy: -100.898 tors. eta vs tors. theta energy: -176.883 Dist. restrs. and SS energy: 14.033 (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: 6 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -2131.481889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.481889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.801036 (E_RNA) where: Base-Base interactions energy: -1493.528 where: short stacking energy: -662.366 Base-Backbone interact. energy: -2.293 local terms energy: -650.980012 where: bonds (distance) C4'-P energy: -134.410 bonds (distance) P-C4' energy: -114.901 flat angles C4'-P-C4' energy: -125.187 flat angles P-C4'-P energy: -98.585 tors. eta vs tors. theta energy: -177.897 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: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -1979.289484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.289484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.710862 (E_RNA) where: Base-Base interactions energy: -1355.208 where: short stacking energy: -604.814 Base-Backbone interact. energy: -0.443 local terms energy: -649.060155 where: bonds (distance) C4'-P energy: -128.776 bonds (distance) P-C4' energy: -120.936 flat angles C4'-P-C4' energy: -148.279 flat angles P-C4'-P energy: -96.449 tors. eta vs tors. theta energy: -154.620 Dist. restrs. and SS energy: 25.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -1928.711152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.711152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.809915 (E_RNA) where: Base-Base interactions energy: -1355.111 where: short stacking energy: -558.848 Base-Backbone interact. energy: -1.054 local terms energy: -581.644889 where: bonds (distance) C4'-P energy: -118.961 bonds (distance) P-C4' energy: -118.417 flat angles C4'-P-C4' energy: -121.842 flat angles P-C4'-P energy: -71.902 tors. eta vs tors. theta energy: -150.522 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -1736.495426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.495426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.809484 (E_RNA) where: Base-Base interactions energy: -1198.279 where: short stacking energy: -483.034 Base-Backbone interact. energy: -1.290 local terms energy: -558.240714 where: bonds (distance) C4'-P energy: -118.342 bonds (distance) P-C4' energy: -118.773 flat angles C4'-P-C4' energy: -111.957 flat angles P-C4'-P energy: -77.746 tors. eta vs tors. theta energy: -131.423 Dist. restrs. and SS energy: 21.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1495.223479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.223479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.641243 (E_RNA) where: Base-Base interactions energy: -1036.518 where: short stacking energy: -452.369 Base-Backbone interact. energy: 1.376 local terms energy: -512.499294 where: bonds (distance) C4'-P energy: -93.400 bonds (distance) P-C4' energy: -113.385 flat angles C4'-P-C4' energy: -125.039 flat angles P-C4'-P energy: -74.201 tors. eta vs tors. theta energy: -106.475 Dist. restrs. and SS energy: 52.418 (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: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2473.552973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.552973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.323034 (E_RNA) where: Base-Base interactions energy: -1714.006 where: short stacking energy: -747.788 Base-Backbone interact. energy: -6.284 local terms energy: -760.033117 where: bonds (distance) C4'-P energy: -154.326 bonds (distance) P-C4' energy: -150.804 flat angles C4'-P-C4' energy: -158.376 flat angles P-C4'-P energy: -115.843 tors. eta vs tors. theta energy: -180.683 Dist. restrs. and SS energy: 6.770 (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: 2 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -2342.388361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.388361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.906642 (E_RNA) where: Base-Base interactions energy: -1627.163 where: short stacking energy: -689.311 Base-Backbone interact. energy: -0.704 local terms energy: -721.040065 where: bonds (distance) C4'-P energy: -141.554 bonds (distance) P-C4' energy: -141.877 flat angles C4'-P-C4' energy: -150.090 flat angles P-C4'-P energy: -94.330 tors. eta vs tors. theta energy: -193.188 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -2210.911231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.911231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.720349 (E_RNA) where: Base-Base interactions energy: -1514.791 where: short stacking energy: -643.993 Base-Backbone interact. energy: 1.908 local terms energy: -708.837081 where: bonds (distance) C4'-P energy: -155.304 bonds (distance) P-C4' energy: -122.268 flat angles C4'-P-C4' energy: -152.726 flat angles P-C4'-P energy: -96.164 tors. eta vs tors. theta energy: -182.376 Dist. restrs. and SS energy: 10.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -2149.929278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.929278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.001153 (E_RNA) where: Base-Base interactions energy: -1474.189 where: short stacking energy: -630.312 Base-Backbone interact. energy: -4.041 local terms energy: -686.770305 where: bonds (distance) C4'-P energy: -139.083 bonds (distance) P-C4' energy: -118.580 flat angles C4'-P-C4' energy: -151.586 flat angles P-C4'-P energy: -95.953 tors. eta vs tors. theta energy: -181.568 Dist. restrs. and SS energy: 15.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -1980.156713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.156713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.677930 (E_RNA) where: Base-Base interactions energy: -1339.547 where: short stacking energy: -565.341 Base-Backbone interact. energy: 0.183 local terms energy: -658.313844 where: bonds (distance) C4'-P energy: -114.836 bonds (distance) P-C4' energy: -150.524 flat angles C4'-P-C4' energy: -149.632 flat angles P-C4'-P energy: -92.240 tors. eta vs tors. theta energy: -151.081 Dist. restrs. and SS energy: 17.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -1891.808939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.808939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.370358 (E_RNA) where: Base-Base interactions energy: -1317.582 where: short stacking energy: -566.920 Base-Backbone interact. energy: -1.443 local terms energy: -590.344586 where: bonds (distance) C4'-P energy: -121.687 bonds (distance) P-C4' energy: -123.964 flat angles C4'-P-C4' energy: -119.113 flat angles P-C4'-P energy: -85.063 tors. eta vs tors. theta energy: -140.517 Dist. restrs. and SS energy: 17.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -1723.486136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.486136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.512101 (E_RNA) where: Base-Base interactions energy: -1152.535 where: short stacking energy: -478.397 Base-Backbone interact. energy: -2.537 local terms energy: -600.440371 where: bonds (distance) C4'-P energy: -108.397 bonds (distance) P-C4' energy: -147.806 flat angles C4'-P-C4' energy: -133.295 flat angles P-C4'-P energy: -78.568 tors. eta vs tors. theta energy: -132.375 Dist. restrs. and SS energy: 32.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1467.622156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.622156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.605667 (E_RNA) where: Base-Base interactions energy: -1048.610 where: short stacking energy: -437.141 Base-Backbone interact. energy: -1.283 local terms energy: -464.712339 where: bonds (distance) C4'-P energy: -90.190 bonds (distance) P-C4' energy: -96.962 flat angles C4'-P-C4' energy: -119.388 flat angles P-C4'-P energy: -49.695 tors. eta vs tors. theta energy: -108.478 Dist. restrs. and SS energy: 46.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2448.704802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.704802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.145344 (E_RNA) where: Base-Base interactions energy: -1695.352 where: short stacking energy: -701.746 Base-Backbone interact. energy: -4.039 local terms energy: -753.754321 where: bonds (distance) C4'-P energy: -143.111 bonds (distance) P-C4' energy: -144.430 flat angles C4'-P-C4' energy: -167.877 flat angles P-C4'-P energy: -112.698 tors. eta vs tors. theta energy: -185.639 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: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -2354.202546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.202546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.284146 (E_RNA) where: Base-Base interactions energy: -1649.816 where: short stacking energy: -722.344 Base-Backbone interact. energy: -3.744 local terms energy: -709.724262 where: bonds (distance) C4'-P energy: -144.949 bonds (distance) P-C4' energy: -138.600 flat angles C4'-P-C4' energy: -141.840 flat angles P-C4'-P energy: -91.990 tors. eta vs tors. theta energy: -192.345 Dist. restrs. and SS energy: 9.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -2234.927229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.927229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.674160 (E_RNA) where: Base-Base interactions energy: -1542.056 where: short stacking energy: -671.719 Base-Backbone interact. energy: -5.922 local terms energy: -696.696221 where: bonds (distance) C4'-P energy: -135.076 bonds (distance) P-C4' energy: -137.050 flat angles C4'-P-C4' energy: -147.261 flat angles P-C4'-P energy: -94.969 tors. eta vs tors. theta energy: -182.340 Dist. restrs. and SS energy: 9.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -2140.312205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.312205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.980638 (E_RNA) where: Base-Base interactions energy: -1462.137 where: short stacking energy: -605.557 Base-Backbone interact. energy: -6.554 local terms energy: -683.289754 where: bonds (distance) C4'-P energy: -127.561 bonds (distance) P-C4' energy: -137.222 flat angles C4'-P-C4' energy: -154.270 flat angles P-C4'-P energy: -98.410 tors. eta vs tors. theta energy: -165.826 Dist. restrs. and SS energy: 11.668 (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: 4 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -1975.959256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.959256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.389591 (E_RNA) where: Base-Base interactions energy: -1346.259 where: short stacking energy: -590.207 Base-Backbone interact. energy: 1.478 local terms energy: -644.608549 where: bonds (distance) C4'-P energy: -114.188 bonds (distance) P-C4' energy: -131.302 flat angles C4'-P-C4' energy: -148.853 flat angles P-C4'-P energy: -83.735 tors. eta vs tors. theta energy: -166.530 Dist. restrs. and SS energy: 13.430 (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: 7 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -1918.496158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.496158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.943411 (E_RNA) where: Base-Base interactions energy: -1345.764 where: short stacking energy: -561.307 Base-Backbone interact. energy: -3.633 local terms energy: -588.546318 where: bonds (distance) C4'-P energy: -111.012 bonds (distance) P-C4' energy: -125.239 flat angles C4'-P-C4' energy: -129.178 flat angles P-C4'-P energy: -72.871 tors. eta vs tors. theta energy: -150.247 Dist. restrs. and SS energy: 19.447 (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: 3 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -1728.184826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.184826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.985377 (E_RNA) where: Base-Base interactions energy: -1193.753 where: short stacking energy: -491.020 Base-Backbone interact. energy: 4.916 local terms energy: -565.148075 where: bonds (distance) C4'-P energy: -118.761 bonds (distance) P-C4' energy: -100.876 flat angles C4'-P-C4' energy: -126.999 flat angles P-C4'-P energy: -81.583 tors. eta vs tors. theta energy: -136.929 Dist. restrs. and SS energy: 25.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1442.682652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.682652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.613400 (E_RNA) where: Base-Base interactions energy: -1013.770 where: short stacking energy: -447.422 Base-Backbone interact. energy: 3.061 local terms energy: -492.905056 where: bonds (distance) C4'-P energy: -104.810 bonds (distance) P-C4' energy: -100.361 flat angles C4'-P-C4' energy: -106.363 flat angles P-C4'-P energy: -73.368 tors. eta vs tors. theta energy: -108.002 Dist. restrs. and SS energy: 60.931 (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: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2449.413238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.413238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.530912 (E_RNA) where: Base-Base interactions energy: -1713.002 where: short stacking energy: -732.771 Base-Backbone interact. energy: -3.836 local terms energy: -737.692758 where: bonds (distance) C4'-P energy: -154.158 bonds (distance) P-C4' energy: -144.433 flat angles C4'-P-C4' energy: -157.791 flat angles P-C4'-P energy: -86.591 tors. eta vs tors. theta energy: -194.719 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: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -2336.634048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.634048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.781515 (E_RNA) where: Base-Base interactions energy: -1651.067 where: short stacking energy: -704.179 Base-Backbone interact. energy: 4.541 local terms energy: -698.256194 where: bonds (distance) C4'-P energy: -138.909 bonds (distance) P-C4' energy: -134.391 flat angles C4'-P-C4' energy: -151.821 flat angles P-C4'-P energy: -94.830 tors. eta vs tors. theta energy: -178.305 Dist. restrs. and SS energy: 8.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -2218.225482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.225482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.302807 (E_RNA) where: Base-Base interactions energy: -1521.168 where: short stacking energy: -653.948 Base-Backbone interact. energy: -2.846 local terms energy: -708.288155 where: bonds (distance) C4'-P energy: -133.769 bonds (distance) P-C4' energy: -152.483 flat angles C4'-P-C4' energy: -144.489 flat angles P-C4'-P energy: -89.471 tors. eta vs tors. theta energy: -188.076 Dist. restrs. and SS energy: 14.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -2190.215653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.215653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.622127 (E_RNA) where: Base-Base interactions energy: -1507.942 where: short stacking energy: -647.501 Base-Backbone interact. energy: -1.662 local terms energy: -693.018373 where: bonds (distance) C4'-P energy: -152.597 bonds (distance) P-C4' energy: -135.868 flat angles C4'-P-C4' energy: -146.253 flat angles P-C4'-P energy: -97.652 tors. eta vs tors. theta energy: -160.648 Dist. restrs. and SS energy: 12.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -1985.231465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.231465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.947633 (E_RNA) where: Base-Base interactions energy: -1385.824 where: short stacking energy: -620.374 Base-Backbone interact. energy: -3.617 local terms energy: -614.506618 where: bonds (distance) C4'-P energy: -104.292 bonds (distance) P-C4' energy: -113.482 flat angles C4'-P-C4' energy: -139.861 flat angles P-C4'-P energy: -90.270 tors. eta vs tors. theta energy: -166.602 Dist. restrs. and SS energy: 18.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -1915.818244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.818244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.857760 (E_RNA) where: Base-Base interactions energy: -1351.681 where: short stacking energy: -562.344 Base-Backbone interact. energy: 1.925 local terms energy: -583.101658 where: bonds (distance) C4'-P energy: -124.959 bonds (distance) P-C4' energy: -120.556 flat angles C4'-P-C4' energy: -133.911 flat angles P-C4'-P energy: -58.021 tors. eta vs tors. theta energy: -145.655 Dist. restrs. and SS energy: 17.040 (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: 3 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -1743.405136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.405136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.848878 (E_RNA) where: Base-Base interactions energy: -1189.189 where: short stacking energy: -508.843 Base-Backbone interact. energy: -3.496 local terms energy: -582.163724 where: bonds (distance) C4'-P energy: -133.565 bonds (distance) P-C4' energy: -122.535 flat angles C4'-P-C4' energy: -116.400 flat angles P-C4'-P energy: -69.223 tors. eta vs tors. theta energy: -140.440 Dist. restrs. and SS energy: 31.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1588.516305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.516305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.832960 (E_RNA) where: Base-Base interactions energy: -1105.568 where: short stacking energy: -504.115 Base-Backbone interact. energy: -0.295 local terms energy: -525.970204 where: bonds (distance) C4'-P energy: -96.796 bonds (distance) P-C4' energy: -111.393 flat angles C4'-P-C4' energy: -132.614 flat angles P-C4'-P energy: -63.468 tors. eta vs tors. theta energy: -121.699 Dist. restrs. and SS energy: 43.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2467.736103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.736103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.149000 (E_RNA) where: Base-Base interactions energy: -1716.497 where: short stacking energy: -720.479 Base-Backbone interact. energy: -2.273 local terms energy: -752.379773 where: bonds (distance) C4'-P energy: -138.479 bonds (distance) P-C4' energy: -158.830 flat angles C4'-P-C4' energy: -165.935 flat angles P-C4'-P energy: -104.055 tors. eta vs tors. theta energy: -185.081 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: 2 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -2368.774802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.774802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.604627 (E_RNA) where: Base-Base interactions energy: -1634.064 where: short stacking energy: -697.874 Base-Backbone interact. energy: -2.293 local terms energy: -737.247709 where: bonds (distance) C4'-P energy: -131.646 bonds (distance) P-C4' energy: -150.503 flat angles C4'-P-C4' energy: -148.903 flat angles P-C4'-P energy: -116.196 tors. eta vs tors. theta energy: -189.999 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -2191.977632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.977632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.273568 (E_RNA) where: Base-Base interactions energy: -1514.807 where: short stacking energy: -637.216 Base-Backbone interact. energy: 1.685 local terms energy: -691.151838 where: bonds (distance) C4'-P energy: -126.695 bonds (distance) P-C4' energy: -131.721 flat angles C4'-P-C4' energy: -164.469 flat angles P-C4'-P energy: -101.229 tors. eta vs tors. theta energy: -167.037 Dist. restrs. and SS energy: 12.296 (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: 6 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -2178.699032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.699032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.094321 (E_RNA) where: Base-Base interactions energy: -1537.058 where: short stacking energy: -691.215 Base-Backbone interact. energy: -4.345 local terms energy: -648.691492 where: bonds (distance) C4'-P energy: -111.728 bonds (distance) P-C4' energy: -135.872 flat angles C4'-P-C4' energy: -136.190 flat angles P-C4'-P energy: -72.346 tors. eta vs tors. theta energy: -192.555 Dist. restrs. and SS energy: 11.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -2037.161371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.161371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.812301 (E_RNA) where: Base-Base interactions energy: -1423.906 where: short stacking energy: -615.459 Base-Backbone interact. energy: -1.694 local terms energy: -622.212379 where: bonds (distance) C4'-P energy: -117.718 bonds (distance) P-C4' energy: -116.000 flat angles C4'-P-C4' energy: -125.958 flat angles P-C4'-P energy: -84.641 tors. eta vs tors. theta energy: -177.896 Dist. restrs. and SS energy: 10.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -1954.527323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.527323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.107476 (E_RNA) where: Base-Base interactions energy: -1340.382 where: short stacking energy: -577.917 Base-Backbone interact. energy: -0.713 local terms energy: -631.012266 where: bonds (distance) C4'-P energy: -115.395 bonds (distance) P-C4' energy: -116.527 flat angles C4'-P-C4' energy: -133.281 flat angles P-C4'-P energy: -90.536 tors. eta vs tors. theta energy: -175.273 Dist. restrs. and SS energy: 17.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -1773.605707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.605707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.534318 (E_RNA) where: Base-Base interactions energy: -1236.194 where: short stacking energy: -571.609 Base-Backbone interact. energy: 4.164 local terms energy: -580.504203 where: bonds (distance) C4'-P energy: -112.535 bonds (distance) P-C4' energy: -112.017 flat angles C4'-P-C4' energy: -122.972 flat angles P-C4'-P energy: -73.031 tors. eta vs tors. theta energy: -159.949 Dist. restrs. and SS energy: 38.929 (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: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1541.182633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.182633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.063886 (E_RNA) where: Base-Base interactions energy: -1057.428 where: short stacking energy: -475.957 Base-Backbone interact. energy: -2.766 local terms energy: -531.870062 where: bonds (distance) C4'-P energy: -111.263 bonds (distance) P-C4' energy: -135.187 flat angles C4'-P-C4' energy: -119.453 flat angles P-C4'-P energy: -49.719 tors. eta vs tors. theta energy: -116.248 Dist. restrs. and SS energy: 50.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2465.666216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.666216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.039776 (E_RNA) where: Base-Base interactions energy: -1740.729 where: short stacking energy: -750.250 Base-Backbone interact. energy: -4.208 local terms energy: -725.103197 where: bonds (distance) C4'-P energy: -134.186 bonds (distance) P-C4' energy: -150.174 flat angles C4'-P-C4' energy: -148.658 flat angles P-C4'-P energy: -104.367 tors. eta vs tors. theta energy: -187.718 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: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -2367.139040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.139040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.654331 (E_RNA) where: Base-Base interactions energy: -1615.988 where: short stacking energy: -709.682 Base-Backbone interact. energy: -4.123 local terms energy: -753.543251 where: bonds (distance) C4'-P energy: -146.662 bonds (distance) P-C4' energy: -147.137 flat angles C4'-P-C4' energy: -152.631 flat angles P-C4'-P energy: -104.159 tors. eta vs tors. theta energy: -202.953 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -2213.513476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.513476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.170530 (E_RNA) where: Base-Base interactions energy: -1551.198 where: short stacking energy: -652.945 Base-Backbone interact. energy: -0.692 local terms energy: -670.280155 where: bonds (distance) C4'-P energy: -137.314 bonds (distance) P-C4' energy: -120.223 flat angles C4'-P-C4' energy: -146.056 flat angles P-C4'-P energy: -95.614 tors. eta vs tors. theta energy: -171.073 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -2147.385543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.385543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.520334 (E_RNA) where: Base-Base interactions energy: -1472.939 where: short stacking energy: -640.625 Base-Backbone interact. energy: 0.446 local terms energy: -687.027431 where: bonds (distance) C4'-P energy: -134.449 bonds (distance) P-C4' energy: -142.518 flat angles C4'-P-C4' energy: -154.502 flat angles P-C4'-P energy: -90.590 tors. eta vs tors. theta energy: -164.968 Dist. restrs. and SS energy: 12.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -1997.398849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.398849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.067176 (E_RNA) where: Base-Base interactions energy: -1350.797 where: short stacking energy: -589.095 Base-Backbone interact. energy: -3.939 local terms energy: -658.331826 where: bonds (distance) C4'-P energy: -121.331 bonds (distance) P-C4' energy: -125.019 flat angles C4'-P-C4' energy: -165.346 flat angles P-C4'-P energy: -86.240 tors. eta vs tors. theta energy: -160.395 Dist. restrs. and SS energy: 15.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -1941.419158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.419158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.455659 (E_RNA) where: Base-Base interactions energy: -1313.039 where: short stacking energy: -544.271 Base-Backbone interact. energy: -3.172 local terms energy: -642.244844 where: bonds (distance) C4'-P energy: -125.095 bonds (distance) P-C4' energy: -139.066 flat angles C4'-P-C4' energy: -139.221 flat angles P-C4'-P energy: -92.693 tors. eta vs tors. theta energy: -146.170 Dist. restrs. and SS energy: 17.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -1801.551158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.551158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.148449 (E_RNA) where: Base-Base interactions energy: -1246.585 where: short stacking energy: -518.853 Base-Backbone interact. energy: 0.246 local terms energy: -574.809325 where: bonds (distance) C4'-P energy: -105.371 bonds (distance) P-C4' energy: -121.689 flat angles C4'-P-C4' energy: -119.938 flat angles P-C4'-P energy: -85.431 tors. eta vs tors. theta energy: -142.380 Dist. restrs. and SS energy: 19.597 (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: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1548.968123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.968123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.937869 (E_RNA) where: Base-Base interactions energy: -1071.806 where: short stacking energy: -495.010 Base-Backbone interact. energy: -3.187 local terms energy: -528.945225 where: bonds (distance) C4'-P energy: -120.279 bonds (distance) P-C4' energy: -102.765 flat angles C4'-P-C4' energy: -122.600 flat angles P-C4'-P energy: -60.365 tors. eta vs tors. theta energy: -122.936 Dist. restrs. and SS energy: 54.970 (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: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2456.510115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.510115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.770789 (E_RNA) where: Base-Base interactions energy: -1700.010 where: short stacking energy: -703.721 Base-Backbone interact. energy: -1.798 local terms energy: -757.963500 where: bonds (distance) C4'-P energy: -146.796 bonds (distance) P-C4' energy: -154.613 flat angles C4'-P-C4' energy: -157.195 flat angles P-C4'-P energy: -108.251 tors. eta vs tors. theta energy: -191.110 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -2353.748975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.748975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.251647 (E_RNA) where: Base-Base interactions energy: -1648.438 where: short stacking energy: -708.782 Base-Backbone interact. energy: -0.449 local terms energy: -712.364878 where: bonds (distance) C4'-P energy: -153.343 bonds (distance) P-C4' energy: -129.005 flat angles C4'-P-C4' energy: -148.572 flat angles P-C4'-P energy: -85.315 tors. eta vs tors. theta energy: -196.130 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -2190.688554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.688554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.278164 (E_RNA) where: Base-Base interactions energy: -1501.955 where: short stacking energy: -644.067 Base-Backbone interact. energy: -1.907 local terms energy: -693.415445 where: bonds (distance) C4'-P energy: -135.839 bonds (distance) P-C4' energy: -139.812 flat angles C4'-P-C4' energy: -151.150 flat angles P-C4'-P energy: -98.053 tors. eta vs tors. theta energy: -168.562 Dist. restrs. and SS energy: 6.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -2177.544738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.544738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.501927 (E_RNA) where: Base-Base interactions energy: -1524.875 where: short stacking energy: -649.224 Base-Backbone interact. energy: 1.277 local terms energy: -669.904564 where: bonds (distance) C4'-P energy: -135.057 bonds (distance) P-C4' energy: -135.928 flat angles C4'-P-C4' energy: -149.427 flat angles P-C4'-P energy: -79.190 tors. eta vs tors. theta energy: -170.303 Dist. restrs. and SS energy: 15.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -2059.832147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.832147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.276373 (E_RNA) where: Base-Base interactions energy: -1445.614 where: short stacking energy: -619.191 Base-Backbone interact. energy: -4.368 local terms energy: -621.294787 where: bonds (distance) C4'-P energy: -109.117 bonds (distance) P-C4' energy: -116.830 flat angles C4'-P-C4' energy: -126.183 flat angles P-C4'-P energy: -104.003 tors. eta vs tors. theta energy: -165.162 Dist. restrs. and SS energy: 11.444 (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: 7 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -1915.535965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.535965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.383757 (E_RNA) where: Base-Base interactions energy: -1313.471 where: short stacking energy: -532.262 Base-Backbone interact. energy: -1.610 local terms energy: -615.302761 where: bonds (distance) C4'-P energy: -121.740 bonds (distance) P-C4' energy: -131.762 flat angles C4'-P-C4' energy: -143.267 flat angles P-C4'-P energy: -78.273 tors. eta vs tors. theta energy: -140.260 Dist. restrs. and SS energy: 14.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -1809.621463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.621463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.354858 (E_RNA) where: Base-Base interactions energy: -1277.419 where: short stacking energy: -527.671 Base-Backbone interact. energy: -2.815 local terms energy: -547.120930 where: bonds (distance) C4'-P energy: -103.456 bonds (distance) P-C4' energy: -104.197 flat angles C4'-P-C4' energy: -116.037 flat angles P-C4'-P energy: -70.906 tors. eta vs tors. theta energy: -152.524 Dist. restrs. and SS energy: 17.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1426.906570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.906570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.057698 (E_RNA) where: Base-Base interactions energy: -996.678 where: short stacking energy: -431.363 Base-Backbone interact. energy: -0.872 local terms energy: -482.507698 where: bonds (distance) C4'-P energy: -104.544 bonds (distance) P-C4' energy: -106.693 flat angles C4'-P-C4' energy: -108.741 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -117.746 Dist. restrs. and SS energy: 53.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2443.742702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.742702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.625877 (E_RNA) where: Base-Base interactions energy: -1697.281 where: short stacking energy: -718.601 Base-Backbone interact. energy: -3.897 local terms energy: -746.448472 where: bonds (distance) C4'-P energy: -146.232 bonds (distance) P-C4' energy: -144.221 flat angles C4'-P-C4' energy: -155.795 flat angles P-C4'-P energy: -108.209 tors. eta vs tors. theta energy: -191.991 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: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -2377.072650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.072650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.845362 (E_RNA) where: Base-Base interactions energy: -1637.167 where: short stacking energy: -698.114 Base-Backbone interact. energy: -1.939 local terms energy: -744.740017 where: bonds (distance) C4'-P energy: -138.140 bonds (distance) P-C4' energy: -159.094 flat angles C4'-P-C4' energy: -145.080 flat angles P-C4'-P energy: -108.257 tors. eta vs tors. theta energy: -194.170 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: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -2220.159176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.159176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.067850 (E_RNA) where: Base-Base interactions energy: -1516.639 where: short stacking energy: -642.015 Base-Backbone interact. energy: -3.113 local terms energy: -707.316037 where: bonds (distance) C4'-P energy: -140.368 bonds (distance) P-C4' energy: -152.001 flat angles C4'-P-C4' energy: -142.066 flat angles P-C4'-P energy: -99.717 tors. eta vs tors. theta energy: -173.165 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -2105.825762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.825762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.701427 (E_RNA) where: Base-Base interactions energy: -1441.028 where: short stacking energy: -642.255 Base-Backbone interact. energy: -0.870 local terms energy: -680.802578 where: bonds (distance) C4'-P energy: -138.363 bonds (distance) P-C4' energy: -116.864 flat angles C4'-P-C4' energy: -141.482 flat angles P-C4'-P energy: -92.750 tors. eta vs tors. theta energy: -191.344 Dist. restrs. and SS energy: 16.876 (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: 4 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -2004.872924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.872924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.920990 (E_RNA) where: Base-Base interactions energy: -1376.116 where: short stacking energy: -556.382 Base-Backbone interact. energy: -3.014 local terms energy: -638.790059 where: bonds (distance) C4'-P energy: -126.271 bonds (distance) P-C4' energy: -131.227 flat angles C4'-P-C4' energy: -137.789 flat angles P-C4'-P energy: -90.675 tors. eta vs tors. theta energy: -152.828 Dist. restrs. and SS energy: 13.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -1883.504443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.504443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.821216 (E_RNA) where: Base-Base interactions energy: -1295.346 where: short stacking energy: -543.252 Base-Backbone interact. energy: -3.476 local terms energy: -608.998765 where: bonds (distance) C4'-P energy: -125.465 bonds (distance) P-C4' energy: -123.596 flat angles C4'-P-C4' energy: -131.613 flat angles P-C4'-P energy: -76.842 tors. eta vs tors. theta energy: -151.482 Dist. restrs. and SS energy: 24.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -1818.985643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.985643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.975245 (E_RNA) where: Base-Base interactions energy: -1268.390 where: short stacking energy: -554.186 Base-Backbone interact. energy: -0.717 local terms energy: -569.867990 where: bonds (distance) C4'-P energy: -105.785 bonds (distance) P-C4' energy: -126.060 flat angles C4'-P-C4' energy: -131.909 flat angles P-C4'-P energy: -64.582 tors. eta vs tors. theta energy: -141.532 Dist. restrs. and SS energy: 19.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1428.802112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.802112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.952335 (E_RNA) where: Base-Base interactions energy: -988.633 where: short stacking energy: -416.394 Base-Backbone interact. energy: -3.005 local terms energy: -494.314246 where: bonds (distance) C4'-P energy: -101.406 bonds (distance) P-C4' energy: -100.793 flat angles C4'-P-C4' energy: -121.603 flat angles P-C4'-P energy: -68.313 tors. eta vs tors. theta energy: -102.199 Dist. restrs. and SS energy: 57.150 (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: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2449.516403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.516403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.833247 (E_RNA) where: Base-Base interactions energy: -1700.459 where: short stacking energy: -708.026 Base-Backbone interact. energy: -1.734 local terms energy: -750.639408 where: bonds (distance) C4'-P energy: -155.915 bonds (distance) P-C4' energy: -144.319 flat angles C4'-P-C4' energy: -155.257 flat angles P-C4'-P energy: -103.155 tors. eta vs tors. theta energy: -191.993 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -2330.650364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.650364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.939468 (E_RNA) where: Base-Base interactions energy: -1587.635 where: short stacking energy: -678.168 Base-Backbone interact. energy: -3.121 local terms energy: -748.183731 where: bonds (distance) C4'-P energy: -151.848 bonds (distance) P-C4' energy: -145.752 flat angles C4'-P-C4' energy: -161.089 flat angles P-C4'-P energy: -104.187 tors. eta vs tors. theta energy: -185.307 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -2207.541877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.541877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.562559 (E_RNA) where: Base-Base interactions energy: -1535.711 where: short stacking energy: -690.658 Base-Backbone interact. energy: 1.827 local terms energy: -693.678167 where: bonds (distance) C4'-P energy: -133.777 bonds (distance) P-C4' energy: -134.955 flat angles C4'-P-C4' energy: -145.441 flat angles P-C4'-P energy: -93.487 tors. eta vs tors. theta energy: -186.019 Dist. restrs. and SS energy: 20.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -2150.812616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.812616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.854951 (E_RNA) where: Base-Base interactions energy: -1491.007 where: short stacking energy: -644.884 Base-Backbone interact. energy: 1.546 local terms energy: -670.393672 where: bonds (distance) C4'-P energy: -135.851 bonds (distance) P-C4' energy: -120.479 flat angles C4'-P-C4' energy: -146.493 flat angles P-C4'-P energy: -100.125 tors. eta vs tors. theta energy: -167.446 Dist. restrs. and SS energy: 9.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -2007.209849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.209849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.008949 (E_RNA) where: Base-Base interactions energy: -1391.200 where: short stacking energy: -582.400 Base-Backbone interact. energy: -3.979 local terms energy: -625.829776 where: bonds (distance) C4'-P energy: -126.635 bonds (distance) P-C4' energy: -125.987 flat angles C4'-P-C4' energy: -136.907 flat angles P-C4'-P energy: -88.376 tors. eta vs tors. theta energy: -147.924 Dist. restrs. and SS energy: 13.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -1901.963461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.963461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.124022 (E_RNA) where: Base-Base interactions energy: -1317.115 where: short stacking energy: -551.679 Base-Backbone interact. energy: -2.860 local terms energy: -605.149422 where: bonds (distance) C4'-P energy: -125.771 bonds (distance) P-C4' energy: -120.443 flat angles C4'-P-C4' energy: -125.688 flat angles P-C4'-P energy: -89.717 tors. eta vs tors. theta energy: -143.530 Dist. restrs. and SS energy: 23.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -1787.014531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.014531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.418252 (E_RNA) where: Base-Base interactions energy: -1223.271 where: short stacking energy: -514.676 Base-Backbone interact. energy: -2.530 local terms energy: -584.616454 where: bonds (distance) C4'-P energy: -102.343 bonds (distance) P-C4' energy: -115.893 flat angles C4'-P-C4' energy: -140.545 flat angles P-C4'-P energy: -81.610 tors. eta vs tors. theta energy: -144.225 Dist. restrs. and SS energy: 23.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1367.992889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.992889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.149974 (E_RNA) where: Base-Base interactions energy: -921.323 where: short stacking energy: -415.559 Base-Backbone interact. energy: 0.283 local terms energy: -511.109726 where: bonds (distance) C4'-P energy: -120.536 bonds (distance) P-C4' energy: -128.277 flat angles C4'-P-C4' energy: -109.925 flat angles P-C4'-P energy: -53.887 tors. eta vs tors. theta energy: -98.484 Dist. restrs. and SS energy: 64.157 (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: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2470.449515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.449515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.479939 (E_RNA) where: Base-Base interactions energy: -1725.461 where: short stacking energy: -723.503 Base-Backbone interact. energy: -3.603 local terms energy: -748.415242 where: bonds (distance) C4'-P energy: -149.488 bonds (distance) P-C4' energy: -140.256 flat angles C4'-P-C4' energy: -170.618 flat angles P-C4'-P energy: -100.384 tors. eta vs tors. theta energy: -187.669 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -2363.773320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.773320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.251886 (E_RNA) where: Base-Base interactions energy: -1654.181 where: short stacking energy: -710.626 Base-Backbone interact. energy: -2.503 local terms energy: -719.567854 where: bonds (distance) C4'-P energy: -137.751 bonds (distance) P-C4' energy: -133.887 flat angles C4'-P-C4' energy: -154.688 flat angles P-C4'-P energy: -103.314 tors. eta vs tors. theta energy: -189.928 Dist. restrs. and SS energy: 12.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -2193.287655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.287655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.055186 (E_RNA) where: Base-Base interactions energy: -1509.955 where: short stacking energy: -670.774 Base-Backbone interact. energy: -2.577 local terms energy: -697.523777 where: bonds (distance) C4'-P energy: -133.938 bonds (distance) P-C4' energy: -152.754 flat angles C4'-P-C4' energy: -158.132 flat angles P-C4'-P energy: -78.186 tors. eta vs tors. theta energy: -174.514 Dist. restrs. and SS energy: 16.768 (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: 8 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -2142.711816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.711816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.379146 (E_RNA) where: Base-Base interactions energy: -1479.195 where: short stacking energy: -616.819 Base-Backbone interact. energy: -3.968 local terms energy: -669.216782 where: bonds (distance) C4'-P energy: -126.077 bonds (distance) P-C4' energy: -120.434 flat angles C4'-P-C4' energy: -149.227 flat angles P-C4'-P energy: -103.574 tors. eta vs tors. theta energy: -169.905 Dist. restrs. and SS energy: 9.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -2015.313351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.313351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.047452 (E_RNA) where: Base-Base interactions energy: -1374.212 where: short stacking energy: -571.820 Base-Backbone interact. energy: -3.911 local terms energy: -654.924408 where: bonds (distance) C4'-P energy: -128.851 bonds (distance) P-C4' energy: -139.609 flat angles C4'-P-C4' energy: -154.869 flat angles P-C4'-P energy: -77.419 tors. eta vs tors. theta energy: -154.176 Dist. restrs. and SS energy: 17.734 (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: 7 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -1875.158221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.158221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.430105 (E_RNA) where: Base-Base interactions energy: -1296.988 where: short stacking energy: -557.242 Base-Backbone interact. energy: 0.196 local terms energy: -602.638060 where: bonds (distance) C4'-P energy: -108.621 bonds (distance) P-C4' energy: -124.497 flat angles C4'-P-C4' energy: -149.791 flat angles P-C4'-P energy: -64.137 tors. eta vs tors. theta energy: -155.592 Dist. restrs. and SS energy: 24.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -1789.791655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.791655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.453281 (E_RNA) where: Base-Base interactions energy: -1240.140 where: short stacking energy: -517.327 Base-Backbone interact. energy: 2.125 local terms energy: -575.438089 where: bonds (distance) C4'-P energy: -107.016 bonds (distance) P-C4' energy: -127.100 flat angles C4'-P-C4' energy: -115.063 flat angles P-C4'-P energy: -88.225 tors. eta vs tors. theta energy: -138.035 Dist. restrs. and SS energy: 23.662 (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: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1442.448000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.448000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.250155 (E_RNA) where: Base-Base interactions energy: -973.880 where: short stacking energy: -419.070 Base-Backbone interact. energy: -2.756 local terms energy: -527.614260 where: bonds (distance) C4'-P energy: -119.689 bonds (distance) P-C4' energy: -111.663 flat angles C4'-P-C4' energy: -106.366 flat angles P-C4'-P energy: -84.651 tors. eta vs tors. theta energy: -105.245 Dist. restrs. and SS energy: 61.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2439.888137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.888137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.597520 (E_RNA) where: Base-Base interactions energy: -1687.169 where: short stacking energy: -728.117 Base-Backbone interact. energy: 0.769 local terms energy: -759.197853 where: bonds (distance) C4'-P energy: -152.192 bonds (distance) P-C4' energy: -142.193 flat angles C4'-P-C4' energy: -153.704 flat angles P-C4'-P energy: -108.860 tors. eta vs tors. theta energy: -202.250 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -2369.410992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.410992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.275558 (E_RNA) where: Base-Base interactions energy: -1640.953 where: short stacking energy: -692.531 Base-Backbone interact. energy: -4.084 local terms energy: -733.239339 where: bonds (distance) C4'-P energy: -129.417 bonds (distance) P-C4' energy: -144.443 flat angles C4'-P-C4' energy: -151.069 flat angles P-C4'-P energy: -109.877 tors. eta vs tors. theta energy: -198.433 Dist. restrs. and SS energy: 8.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -2227.643586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.643586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.698646 (E_RNA) where: Base-Base interactions energy: -1549.135 where: short stacking energy: -699.371 Base-Backbone interact. energy: -3.774 local terms energy: -694.789543 where: bonds (distance) C4'-P energy: -128.370 bonds (distance) P-C4' energy: -131.603 flat angles C4'-P-C4' energy: -153.384 flat angles P-C4'-P energy: -93.036 tors. eta vs tors. theta energy: -188.396 Dist. restrs. and SS energy: 20.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -2104.934492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.934492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.891013 (E_RNA) where: Base-Base interactions energy: -1455.412 where: short stacking energy: -641.834 Base-Backbone interact. energy: -0.647 local terms energy: -661.831768 where: bonds (distance) C4'-P energy: -111.526 bonds (distance) P-C4' energy: -125.606 flat angles C4'-P-C4' energy: -155.139 flat angles P-C4'-P energy: -85.262 tors. eta vs tors. theta energy: -184.299 Dist. restrs. and SS energy: 12.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -2033.812473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.812473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.779503 (E_RNA) where: Base-Base interactions energy: -1394.465 where: short stacking energy: -584.008 Base-Backbone interact. energy: -0.745 local terms energy: -651.569448 where: bonds (distance) C4'-P energy: -118.116 bonds (distance) P-C4' energy: -138.432 flat angles C4'-P-C4' energy: -140.831 flat angles P-C4'-P energy: -98.333 tors. eta vs tors. theta energy: -155.857 Dist. restrs. and SS energy: 12.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -1907.406250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.406250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.216955 (E_RNA) where: Base-Base interactions energy: -1323.267 where: short stacking energy: -561.783 Base-Backbone interact. energy: -1.197 local terms energy: -604.753177 where: bonds (distance) C4'-P energy: -116.904 bonds (distance) P-C4' energy: -111.509 flat angles C4'-P-C4' energy: -147.965 flat angles P-C4'-P energy: -73.266 tors. eta vs tors. theta energy: -155.109 Dist. restrs. and SS energy: 21.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -1744.171923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.171923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.235829 (E_RNA) where: Base-Base interactions energy: -1193.360 where: short stacking energy: -514.345 Base-Backbone interact. energy: -3.956 local terms energy: -570.919071 where: bonds (distance) C4'-P energy: -117.907 bonds (distance) P-C4' energy: -133.774 flat angles C4'-P-C4' energy: -113.816 flat angles P-C4'-P energy: -65.710 tors. eta vs tors. theta energy: -139.711 Dist. restrs. and SS energy: 24.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1437.824609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.824609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.665837 (E_RNA) where: Base-Base interactions energy: -1017.265 where: short stacking energy: -449.713 Base-Backbone interact. energy: -2.163 local terms energy: -475.237423 where: bonds (distance) C4'-P energy: -110.306 bonds (distance) P-C4' energy: -115.047 flat angles C4'-P-C4' energy: -95.683 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -120.859 Dist. restrs. and SS energy: 56.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2471.896209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.896209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.214832 (E_RNA) where: Base-Base interactions energy: -1732.280 where: short stacking energy: -759.218 Base-Backbone interact. energy: 1.397 local terms energy: -745.331399 where: bonds (distance) C4'-P energy: -127.657 bonds (distance) P-C4' energy: -152.335 flat angles C4'-P-C4' energy: -169.752 flat angles P-C4'-P energy: -97.965 tors. eta vs tors. theta energy: -197.621 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: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -2369.496804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.496804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.305908 (E_RNA) where: Base-Base interactions energy: -1662.103 where: short stacking energy: -706.105 Base-Backbone interact. energy: -5.555 local terms energy: -710.647598 where: bonds (distance) C4'-P energy: -133.922 bonds (distance) P-C4' energy: -130.381 flat angles C4'-P-C4' energy: -153.835 flat angles P-C4'-P energy: -99.066 tors. eta vs tors. theta energy: -193.443 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: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -2260.615815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.615815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.451681 (E_RNA) where: Base-Base interactions energy: -1573.123 where: short stacking energy: -683.470 Base-Backbone interact. energy: -3.830 local terms energy: -704.498664 where: bonds (distance) C4'-P energy: -129.500 bonds (distance) P-C4' energy: -130.208 flat angles C4'-P-C4' energy: -153.923 flat angles P-C4'-P energy: -103.361 tors. eta vs tors. theta energy: -187.507 Dist. restrs. and SS energy: 20.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -2076.315612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.315612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.448003 (E_RNA) where: Base-Base interactions energy: -1437.301 where: short stacking energy: -602.532 Base-Backbone interact. energy: -0.840 local terms energy: -649.307383 where: bonds (distance) C4'-P energy: -135.259 bonds (distance) P-C4' energy: -117.036 flat angles C4'-P-C4' energy: -144.373 flat angles P-C4'-P energy: -87.906 tors. eta vs tors. theta energy: -164.733 Dist. restrs. and SS energy: 11.132 (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: 8 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -2014.625127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.625127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.802460 (E_RNA) where: Base-Base interactions energy: -1375.323 where: short stacking energy: -582.335 Base-Backbone interact. energy: -3.758 local terms energy: -647.721059 where: bonds (distance) C4'-P energy: -120.699 bonds (distance) P-C4' energy: -131.049 flat angles C4'-P-C4' energy: -144.068 flat angles P-C4'-P energy: -77.862 tors. eta vs tors. theta energy: -174.043 Dist. restrs. and SS energy: 12.177 (S_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: 179 Temperature: 1.221429 Total energy: -1897.400294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.400294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.967677 (E_RNA) where: Base-Base interactions energy: -1281.474 where: short stacking energy: -540.605 Base-Backbone interact. energy: -0.885 local terms energy: -631.608368 where: bonds (distance) C4'-P energy: -121.581 bonds (distance) P-C4' energy: -115.737 flat angles C4'-P-C4' energy: -139.700 flat angles P-C4'-P energy: -96.669 tors. eta vs tors. theta energy: -157.921 Dist. restrs. and SS energy: 16.567 (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: 3 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -1767.912560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.912560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.269432 (E_RNA) where: Base-Base interactions energy: -1188.565 where: short stacking energy: -500.305 Base-Backbone interact. energy: -2.684 local terms energy: -598.020943 where: bonds (distance) C4'-P energy: -129.735 bonds (distance) P-C4' energy: -131.990 flat angles C4'-P-C4' energy: -123.170 flat angles P-C4'-P energy: -68.071 tors. eta vs tors. theta energy: -145.055 Dist. restrs. and SS energy: 21.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1482.102771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.102771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.428749 (E_RNA) where: Base-Base interactions energy: -1010.055 where: short stacking energy: -456.260 Base-Backbone interact. energy: 3.606 local terms energy: -546.980630 where: bonds (distance) C4'-P energy: -98.922 bonds (distance) P-C4' energy: -138.438 flat angles C4'-P-C4' energy: -122.166 flat angles P-C4'-P energy: -64.749 tors. eta vs tors. theta energy: -122.706 Dist. restrs. and SS energy: 71.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2452.462736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.462736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.340143 (E_RNA) where: Base-Base interactions energy: -1706.429 where: short stacking energy: -736.573 Base-Backbone interact. energy: -2.873 local terms energy: -748.037695 where: bonds (distance) C4'-P energy: -150.537 bonds (distance) P-C4' energy: -147.416 flat angles C4'-P-C4' energy: -163.702 flat angles P-C4'-P energy: -94.703 tors. eta vs tors. theta energy: -191.680 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -2349.302463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.302463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.065610 (E_RNA) where: Base-Base interactions energy: -1632.608 where: short stacking energy: -683.210 Base-Backbone interact. energy: -4.690 local terms energy: -722.766980 where: bonds (distance) C4'-P energy: -134.263 bonds (distance) P-C4' energy: -149.834 flat angles C4'-P-C4' energy: -141.154 flat angles P-C4'-P energy: -106.595 tors. eta vs tors. theta energy: -190.920 Dist. restrs. and SS energy: 10.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -2234.386019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.386019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.032643 (E_RNA) where: Base-Base interactions energy: -1534.512 where: short stacking energy: -686.189 Base-Backbone interact. energy: -2.727 local terms energy: -718.794209 where: bonds (distance) C4'-P energy: -140.834 bonds (distance) P-C4' energy: -143.010 flat angles C4'-P-C4' energy: -151.614 flat angles P-C4'-P energy: -94.076 tors. eta vs tors. theta energy: -189.261 Dist. restrs. and SS energy: 21.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -2093.190211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.190211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.820162 (E_RNA) where: Base-Base interactions energy: -1429.319 where: short stacking energy: -601.869 Base-Backbone interact. energy: -2.501 local terms energy: -669.999659 where: bonds (distance) C4'-P energy: -135.394 bonds (distance) P-C4' energy: -122.535 flat angles C4'-P-C4' energy: -142.537 flat angles P-C4'-P energy: -102.188 tors. eta vs tors. theta energy: -167.345 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -2036.244090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.244090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.383410 (E_RNA) where: Base-Base interactions energy: -1402.776 where: short stacking energy: -620.522 Base-Backbone interact. energy: -2.801 local terms energy: -646.806447 where: bonds (distance) C4'-P energy: -133.276 bonds (distance) P-C4' energy: -122.869 flat angles C4'-P-C4' energy: -147.693 flat angles P-C4'-P energy: -78.979 tors. eta vs tors. theta energy: -163.990 Dist. restrs. and SS energy: 16.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -1936.526194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.526194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.305834 (E_RNA) where: Base-Base interactions energy: -1360.154 where: short stacking energy: -579.010 Base-Backbone interact. energy: -0.941 local terms energy: -611.210554 where: bonds (distance) C4'-P energy: -101.271 bonds (distance) P-C4' energy: -134.028 flat angles C4'-P-C4' energy: -132.438 flat angles P-C4'-P energy: -72.929 tors. eta vs tors. theta energy: -170.543 Dist. restrs. and SS energy: 35.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -1736.936982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.936982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.907591 (E_RNA) where: Base-Base interactions energy: -1207.434 where: short stacking energy: -509.853 Base-Backbone interact. energy: -0.647 local terms energy: -553.826360 where: bonds (distance) C4'-P energy: -120.700 bonds (distance) P-C4' energy: -120.315 flat angles C4'-P-C4' energy: -106.933 flat angles P-C4'-P energy: -74.063 tors. eta vs tors. theta energy: -131.815 Dist. restrs. and SS energy: 24.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1453.364226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.364226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.686470 (E_RNA) where: Base-Base interactions energy: -995.101 where: short stacking energy: -438.999 Base-Backbone interact. energy: -1.625 local terms energy: -518.961102 where: bonds (distance) C4'-P energy: -106.707 bonds (distance) P-C4' energy: -129.358 flat angles C4'-P-C4' energy: -103.168 flat angles P-C4'-P energy: -62.931 tors. eta vs tors. theta energy: -116.797 Dist. restrs. and SS energy: 62.322 (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: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2470.390924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.390924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.729463 (E_RNA) where: Base-Base interactions energy: -1733.679 where: short stacking energy: -752.173 Base-Backbone interact. energy: -2.488 local terms energy: -737.562106 where: bonds (distance) C4'-P energy: -142.851 bonds (distance) P-C4' energy: -143.277 flat angles C4'-P-C4' energy: -154.766 flat angles P-C4'-P energy: -99.717 tors. eta vs tors. theta energy: -196.952 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: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -2342.666232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.666232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.681696 (E_RNA) where: Base-Base interactions energy: -1628.179 where: short stacking energy: -679.598 Base-Backbone interact. energy: 0.823 local terms energy: -725.325736 where: bonds (distance) C4'-P energy: -135.071 bonds (distance) P-C4' energy: -138.547 flat angles C4'-P-C4' energy: -154.547 flat angles P-C4'-P energy: -105.996 tors. eta vs tors. theta energy: -191.165 Dist. restrs. and SS energy: 10.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -2222.003870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.003870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.791814 (E_RNA) where: Base-Base interactions energy: -1536.903 where: short stacking energy: -683.455 Base-Backbone interact. energy: 0.512 local terms energy: -701.400562 where: bonds (distance) C4'-P energy: -134.885 bonds (distance) P-C4' energy: -125.541 flat angles C4'-P-C4' energy: -158.341 flat angles P-C4'-P energy: -94.984 tors. eta vs tors. theta energy: -187.650 Dist. restrs. and SS energy: 15.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -2140.589018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.589018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.151958 (E_RNA) where: Base-Base interactions energy: -1449.512 where: short stacking energy: -618.333 Base-Backbone interact. energy: -0.744 local terms energy: -697.896293 where: bonds (distance) C4'-P energy: -139.468 bonds (distance) P-C4' energy: -121.708 flat angles C4'-P-C4' energy: -151.118 flat angles P-C4'-P energy: -107.319 tors. eta vs tors. theta energy: -178.284 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -2013.586972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.586972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.800573 (E_RNA) where: Base-Base interactions energy: -1398.531 where: short stacking energy: -595.647 Base-Backbone interact. energy: -4.154 local terms energy: -628.115724 where: bonds (distance) C4'-P energy: -120.827 bonds (distance) P-C4' energy: -126.459 flat angles C4'-P-C4' energy: -143.019 flat angles P-C4'-P energy: -82.364 tors. eta vs tors. theta energy: -155.447 Dist. restrs. and SS energy: 17.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -1942.946203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.946203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.134682 (E_RNA) where: Base-Base interactions energy: -1302.532 where: short stacking energy: -555.193 Base-Backbone interact. energy: -2.175 local terms energy: -661.427234 where: bonds (distance) C4'-P energy: -125.469 bonds (distance) P-C4' energy: -131.692 flat angles C4'-P-C4' energy: -145.675 flat angles P-C4'-P energy: -98.646 tors. eta vs tors. theta energy: -159.946 Dist. restrs. and SS energy: 23.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -1733.885595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.885595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.329691 (E_RNA) where: Base-Base interactions energy: -1224.302 where: short stacking energy: -540.730 Base-Backbone interact. energy: 0.630 local terms energy: -541.657682 where: bonds (distance) C4'-P energy: -103.344 bonds (distance) P-C4' energy: -128.052 flat angles C4'-P-C4' energy: -115.863 flat angles P-C4'-P energy: -51.533 tors. eta vs tors. theta energy: -142.865 Dist. restrs. and SS energy: 31.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1469.017495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.017495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.438562 (E_RNA) where: Base-Base interactions energy: -1000.232 where: short stacking energy: -414.832 Base-Backbone interact. energy: 4.587 local terms energy: -529.792746 where: bonds (distance) C4'-P energy: -101.942 bonds (distance) P-C4' energy: -113.411 flat angles C4'-P-C4' energy: -125.461 flat angles P-C4'-P energy: -77.635 tors. eta vs tors. theta energy: -111.343 Dist. restrs. and SS energy: 56.421 (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: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2480.049695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.049695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.579821 (E_RNA) where: Base-Base interactions energy: -1741.905 where: short stacking energy: -760.653 Base-Backbone interact. energy: 2.015 local terms energy: -743.689519 where: bonds (distance) C4'-P energy: -146.613 bonds (distance) P-C4' energy: -142.321 flat angles C4'-P-C4' energy: -158.335 flat angles P-C4'-P energy: -106.399 tors. eta vs tors. theta energy: -190.022 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: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -2371.769481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.769481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.826735 (E_RNA) where: Base-Base interactions energy: -1651.621 where: short stacking energy: -715.855 Base-Backbone interact. energy: -3.505 local terms energy: -724.701483 where: bonds (distance) C4'-P energy: -130.933 bonds (distance) P-C4' energy: -147.997 flat angles C4'-P-C4' energy: -151.745 flat angles P-C4'-P energy: -93.416 tors. eta vs tors. theta energy: -200.609 Dist. restrs. and SS energy: 8.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -2175.449586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.449586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.147526 (E_RNA) where: Base-Base interactions energy: -1484.303 where: short stacking energy: -647.892 Base-Backbone interact. energy: -1.753 local terms energy: -702.091202 where: bonds (distance) C4'-P energy: -138.025 bonds (distance) P-C4' energy: -150.338 flat angles C4'-P-C4' energy: -143.821 flat angles P-C4'-P energy: -92.229 tors. eta vs tors. theta energy: -177.678 Dist. restrs. and SS energy: 12.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -2145.488037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.488037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.774385 (E_RNA) where: Base-Base interactions energy: -1498.373 where: short stacking energy: -631.080 Base-Backbone interact. energy: -5.188 local terms energy: -653.212527 where: bonds (distance) C4'-P energy: -135.120 bonds (distance) P-C4' energy: -128.265 flat angles C4'-P-C4' energy: -132.922 flat angles P-C4'-P energy: -85.376 tors. eta vs tors. theta energy: -171.528 Dist. restrs. and SS energy: 11.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -2001.408698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.408698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.505312 (E_RNA) where: Base-Base interactions energy: -1360.934 where: short stacking energy: -614.975 Base-Backbone interact. energy: -3.410 local terms energy: -655.161803 where: bonds (distance) C4'-P energy: -121.676 bonds (distance) P-C4' energy: -143.234 flat angles C4'-P-C4' energy: -149.331 flat angles P-C4'-P energy: -73.189 tors. eta vs tors. theta energy: -167.733 Dist. restrs. and SS energy: 18.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -1911.066779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.066779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.334357 (E_RNA) where: Base-Base interactions energy: -1311.803 where: short stacking energy: -571.867 Base-Backbone interact. energy: 2.805 local terms energy: -623.336895 where: bonds (distance) C4'-P energy: -119.234 bonds (distance) P-C4' energy: -118.664 flat angles C4'-P-C4' energy: -144.247 flat angles P-C4'-P energy: -84.759 tors. eta vs tors. theta energy: -156.434 Dist. restrs. and SS energy: 21.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -1724.688657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.688657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.164808 (E_RNA) where: Base-Base interactions energy: -1181.281 where: short stacking energy: -497.873 Base-Backbone interact. energy: 1.040 local terms energy: -577.923514 where: bonds (distance) C4'-P energy: -128.492 bonds (distance) P-C4' energy: -128.305 flat angles C4'-P-C4' energy: -123.244 flat angles P-C4'-P energy: -65.817 tors. eta vs tors. theta energy: -132.066 Dist. restrs. and SS energy: 33.476 (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: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1437.043291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.043291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.492996 (E_RNA) where: Base-Base interactions energy: -1000.508 where: short stacking energy: -402.722 Base-Backbone interact. energy: -1.432 local terms energy: -489.552825 where: bonds (distance) C4'-P energy: -102.764 bonds (distance) P-C4' energy: -124.981 flat angles C4'-P-C4' energy: -111.980 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -106.933 Dist. restrs. and SS energy: 54.450 (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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2502.295510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.295510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.818926 (E_RNA) where: Base-Base interactions energy: -1757.732 where: short stacking energy: -743.201 Base-Backbone interact. energy: 0.611 local terms energy: -751.698585 where: bonds (distance) C4'-P energy: -134.021 bonds (distance) P-C4' energy: -157.009 flat angles C4'-P-C4' energy: -156.690 flat angles P-C4'-P energy: -113.485 tors. eta vs tors. theta energy: -190.494 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -2392.614110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.614110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.257809 (E_RNA) where: Base-Base interactions energy: -1644.955 where: short stacking energy: -714.189 Base-Backbone interact. energy: -3.959 local terms energy: -754.344446 where: bonds (distance) C4'-P energy: -150.761 bonds (distance) P-C4' energy: -142.690 flat angles C4'-P-C4' energy: -161.255 flat angles P-C4'-P energy: -95.154 tors. eta vs tors. theta energy: -204.484 Dist. restrs. and SS energy: 10.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -2253.433228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.433228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.825570 (E_RNA) where: Base-Base interactions energy: -1533.907 where: short stacking energy: -674.066 Base-Backbone interact. energy: -0.152 local terms energy: -729.766451 where: bonds (distance) C4'-P energy: -131.748 bonds (distance) P-C4' energy: -147.069 flat angles C4'-P-C4' energy: -154.985 flat angles P-C4'-P energy: -103.849 tors. eta vs tors. theta energy: -192.116 Dist. restrs. and SS energy: 10.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -2117.639844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.639844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.490711 (E_RNA) where: Base-Base interactions energy: -1479.046 where: short stacking energy: -642.632 Base-Backbone interact. energy: -4.682 local terms energy: -648.762968 where: bonds (distance) C4'-P energy: -135.531 bonds (distance) P-C4' energy: -129.252 flat angles C4'-P-C4' energy: -131.951 flat angles P-C4'-P energy: -85.375 tors. eta vs tors. theta energy: -166.654 Dist. restrs. and SS energy: 14.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -1945.091801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.091801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.812962 (E_RNA) where: Base-Base interactions energy: -1366.474 where: short stacking energy: -582.219 Base-Backbone interact. energy: -1.093 local terms energy: -594.246032 where: bonds (distance) C4'-P energy: -122.330 bonds (distance) P-C4' energy: -106.626 flat angles C4'-P-C4' energy: -135.922 flat angles P-C4'-P energy: -70.837 tors. eta vs tors. theta energy: -158.531 Dist. restrs. and SS energy: 16.721 (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: 7 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -1937.521606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.521606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.479926 (E_RNA) where: Base-Base interactions energy: -1346.743 where: short stacking energy: -573.962 Base-Backbone interact. energy: -0.110 local terms energy: -612.626951 where: bonds (distance) C4'-P energy: -110.047 bonds (distance) P-C4' energy: -125.184 flat angles C4'-P-C4' energy: -129.743 flat angles P-C4'-P energy: -82.003 tors. eta vs tors. theta energy: -165.651 Dist. restrs. and SS energy: 21.958 (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: 3 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -1759.768270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.768270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.555263 (E_RNA) where: Base-Base interactions energy: -1240.878 where: short stacking energy: -536.865 Base-Backbone interact. energy: -2.337 local terms energy: -542.339717 where: bonds (distance) C4'-P energy: -104.660 bonds (distance) P-C4' energy: -105.642 flat angles C4'-P-C4' energy: -139.685 flat angles P-C4'-P energy: -60.427 tors. eta vs tors. theta energy: -131.925 Dist. restrs. and SS energy: 25.787 (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: 183 Temperature: 1.350000 Total energy: -1470.497801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.497801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.861658 (E_RNA) where: Base-Base interactions energy: -1026.605 where: short stacking energy: -432.164 Base-Backbone interact. energy: -1.909 local terms energy: -484.348557 where: bonds (distance) C4'-P energy: -96.912 bonds (distance) P-C4' energy: -108.439 flat angles C4'-P-C4' energy: -116.051 flat angles P-C4'-P energy: -66.229 tors. eta vs tors. theta energy: -96.717 Dist. restrs. and SS energy: 42.364 (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: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2476.369979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.369979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.226733 (E_RNA) where: Base-Base interactions energy: -1730.975 where: short stacking energy: -732.526 Base-Backbone interact. energy: -1.824 local terms energy: -750.427807 where: bonds (distance) C4'-P energy: -130.200 bonds (distance) P-C4' energy: -153.143 flat angles C4'-P-C4' energy: -171.657 flat angles P-C4'-P energy: -102.548 tors. eta vs tors. theta energy: -192.880 Dist. restrs. and SS energy: 6.857 (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: 184 Temperature: 0.964286 Total energy: -2365.320718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.320718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.913375 (E_RNA) where: Base-Base interactions energy: -1639.335 where: short stacking energy: -699.584 Base-Backbone interact. energy: -3.252 local terms energy: -731.326422 where: bonds (distance) C4'-P energy: -150.729 bonds (distance) P-C4' energy: -138.584 flat angles C4'-P-C4' energy: -153.550 flat angles P-C4'-P energy: -100.286 tors. eta vs tors. theta energy: -188.177 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -2261.542485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.542485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.310778 (E_RNA) where: Base-Base interactions energy: -1547.598 where: short stacking energy: -679.142 Base-Backbone interact. energy: -1.552 local terms energy: -721.161631 where: bonds (distance) C4'-P energy: -142.283 bonds (distance) P-C4' energy: -141.515 flat angles C4'-P-C4' energy: -160.302 flat angles P-C4'-P energy: -86.921 tors. eta vs tors. theta energy: -190.141 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -2110.128807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.128807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.088055 (E_RNA) where: Base-Base interactions energy: -1457.843 where: short stacking energy: -639.598 Base-Backbone interact. energy: -2.523 local terms energy: -669.722315 where: bonds (distance) C4'-P energy: -127.265 bonds (distance) P-C4' energy: -134.750 flat angles C4'-P-C4' energy: -152.508 flat angles P-C4'-P energy: -81.758 tors. eta vs tors. theta energy: -173.441 Dist. restrs. and SS energy: 19.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -2012.743810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.743810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.186930 (E_RNA) where: Base-Base interactions energy: -1400.927 where: short stacking energy: -596.495 Base-Backbone interact. energy: -1.755 local terms energy: -623.504870 where: bonds (distance) C4'-P energy: -124.692 bonds (distance) P-C4' energy: -143.948 flat angles C4'-P-C4' energy: -122.653 flat angles P-C4'-P energy: -74.270 tors. eta vs tors. theta energy: -157.942 Dist. restrs. and SS energy: 13.443 (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: 7 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -1886.364810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.364810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.634122 (E_RNA) where: Base-Base interactions energy: -1299.678 where: short stacking energy: -596.879 Base-Backbone interact. energy: -4.360 local terms energy: -611.596536 where: bonds (distance) C4'-P energy: -107.722 bonds (distance) P-C4' energy: -116.841 flat angles C4'-P-C4' energy: -131.776 flat angles P-C4'-P energy: -88.435 tors. eta vs tors. theta energy: -166.822 Dist. restrs. and SS energy: 29.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -1750.452930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.452930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.421025 (E_RNA) where: Base-Base interactions energy: -1211.723 where: short stacking energy: -475.042 Base-Backbone interact. energy: 2.737 local terms energy: -564.434456 where: bonds (distance) C4'-P energy: -117.205 bonds (distance) P-C4' energy: -125.622 flat angles C4'-P-C4' energy: -124.978 flat angles P-C4'-P energy: -77.030 tors. eta vs tors. theta energy: -119.600 Dist. restrs. and SS energy: 22.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1617.790507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.790507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.622698 (E_RNA) where: Base-Base interactions energy: -1124.094 where: short stacking energy: -475.996 Base-Backbone interact. energy: -2.658 local terms energy: -527.870233 where: bonds (distance) C4'-P energy: -121.878 bonds (distance) P-C4' energy: -105.211 flat angles C4'-P-C4' energy: -113.288 flat angles P-C4'-P energy: -69.445 tors. eta vs tors. theta energy: -118.048 Dist. restrs. and SS energy: 36.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2460.877885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.877885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.921032 (E_RNA) where: Base-Base interactions energy: -1738.899 where: short stacking energy: -736.050 Base-Backbone interact. energy: -5.493 local terms energy: -720.528687 where: bonds (distance) C4'-P energy: -141.808 bonds (distance) P-C4' energy: -135.982 flat angles C4'-P-C4' energy: -152.423 flat angles P-C4'-P energy: -104.973 tors. eta vs tors. theta energy: -185.343 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: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -2361.570359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.570359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.387453 (E_RNA) where: Base-Base interactions energy: -1627.947 where: short stacking energy: -678.323 Base-Backbone interact. energy: 0.710 local terms energy: -740.150409 where: bonds (distance) C4'-P energy: -137.197 bonds (distance) P-C4' energy: -145.887 flat angles C4'-P-C4' energy: -158.161 flat angles P-C4'-P energy: -98.720 tors. eta vs tors. theta energy: -200.185 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -2245.509127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.509127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.604847 (E_RNA) where: Base-Base interactions energy: -1560.270 where: short stacking energy: -669.836 Base-Backbone interact. energy: -3.377 local terms energy: -691.957171 where: bonds (distance) C4'-P energy: -130.934 bonds (distance) P-C4' energy: -129.662 flat angles C4'-P-C4' energy: -147.126 flat angles P-C4'-P energy: -97.272 tors. eta vs tors. theta energy: -186.963 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -2086.977933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.977933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.220596 (E_RNA) where: Base-Base interactions energy: -1446.649 where: short stacking energy: -632.051 Base-Backbone interact. energy: 2.233 local terms energy: -663.804682 where: bonds (distance) C4'-P energy: -138.382 bonds (distance) P-C4' energy: -129.703 flat angles C4'-P-C4' energy: -135.525 flat angles P-C4'-P energy: -94.698 tors. eta vs tors. theta energy: -165.497 Dist. restrs. and SS energy: 21.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -2051.022559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.022559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.931796 (E_RNA) where: Base-Base interactions energy: -1423.336 where: short stacking energy: -605.501 Base-Backbone interact. energy: -2.022 local terms energy: -645.573819 where: bonds (distance) C4'-P energy: -122.255 bonds (distance) P-C4' energy: -148.138 flat angles C4'-P-C4' energy: -124.366 flat angles P-C4'-P energy: -93.581 tors. eta vs tors. theta energy: -157.233 Dist. restrs. and SS energy: 19.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -1940.278771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.278771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.715688 (E_RNA) where: Base-Base interactions energy: -1347.076 where: short stacking energy: -601.295 Base-Backbone interact. energy: 0.034 local terms energy: -631.673083 where: bonds (distance) C4'-P energy: -115.519 bonds (distance) P-C4' energy: -125.862 flat angles C4'-P-C4' energy: -125.360 flat angles P-C4'-P energy: -98.407 tors. eta vs tors. theta energy: -166.526 Dist. restrs. and SS energy: 38.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -1706.894012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.894012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.402689 (E_RNA) where: Base-Base interactions energy: -1211.361 where: short stacking energy: -488.404 Base-Backbone interact. energy: -2.716 local terms energy: -525.325768 where: bonds (distance) C4'-P energy: -96.852 bonds (distance) P-C4' energy: -116.593 flat angles C4'-P-C4' energy: -111.180 flat angles P-C4'-P energy: -75.220 tors. eta vs tors. theta energy: -125.480 Dist. restrs. and SS energy: 32.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1508.646249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.646249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.017171 (E_RNA) where: Base-Base interactions energy: -1044.670 where: short stacking energy: -451.878 Base-Backbone interact. energy: 0.600 local terms energy: -506.946772 where: bonds (distance) C4'-P energy: -85.902 bonds (distance) P-C4' energy: -120.688 flat angles C4'-P-C4' energy: -133.672 flat angles P-C4'-P energy: -63.656 tors. eta vs tors. theta energy: -103.029 Dist. restrs. and SS energy: 42.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2474.484169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.484169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.297804 (E_RNA) where: Base-Base interactions energy: -1719.183 where: short stacking energy: -747.731 Base-Backbone interact. energy: -6.045 local terms energy: -756.069197 where: bonds (distance) C4'-P energy: -142.192 bonds (distance) P-C4' energy: -145.817 flat angles C4'-P-C4' energy: -155.099 flat angles P-C4'-P energy: -121.701 tors. eta vs tors. theta energy: -191.260 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -2333.545981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.545981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.447063 (E_RNA) where: Base-Base interactions energy: -1591.568 where: short stacking energy: -665.277 Base-Backbone interact. energy: -2.452 local terms energy: -746.427357 where: bonds (distance) C4'-P energy: -142.591 bonds (distance) P-C4' energy: -145.804 flat angles C4'-P-C4' energy: -162.590 flat angles P-C4'-P energy: -102.265 tors. eta vs tors. theta energy: -193.177 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -2229.636020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.636020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.643634 (E_RNA) where: Base-Base interactions energy: -1531.300 where: short stacking energy: -673.240 Base-Backbone interact. energy: 0.413 local terms energy: -711.756473 where: bonds (distance) C4'-P energy: -128.559 bonds (distance) P-C4' energy: -131.694 flat angles C4'-P-C4' energy: -159.817 flat angles P-C4'-P energy: -97.039 tors. eta vs tors. theta energy: -194.647 Dist. restrs. and SS energy: 13.008 (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: 6 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -2076.948698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.948698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.853846 (E_RNA) where: Base-Base interactions energy: -1434.988 where: short stacking energy: -619.217 Base-Backbone interact. energy: 5.559 local terms energy: -665.424806 where: bonds (distance) C4'-P energy: -132.265 bonds (distance) P-C4' energy: -136.518 flat angles C4'-P-C4' energy: -148.840 flat angles P-C4'-P energy: -86.968 tors. eta vs tors. theta energy: -160.834 Dist. restrs. and SS energy: 17.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -2040.118349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.118349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.355257 (E_RNA) where: Base-Base interactions energy: -1435.378 where: short stacking energy: -615.793 Base-Backbone interact. energy: 7.317 local terms energy: -629.294170 where: bonds (distance) C4'-P energy: -107.663 bonds (distance) P-C4' energy: -142.435 flat angles C4'-P-C4' energy: -144.810 flat angles P-C4'-P energy: -78.391 tors. eta vs tors. theta energy: -155.995 Dist. restrs. and SS energy: 17.237 (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: 7 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -1857.590034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.590034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.373347 (E_RNA) where: Base-Base interactions energy: -1301.792 where: short stacking energy: -543.874 Base-Backbone interact. energy: -0.885 local terms energy: -579.695835 where: bonds (distance) C4'-P energy: -118.684 bonds (distance) P-C4' energy: -130.425 flat angles C4'-P-C4' energy: -106.154 flat angles P-C4'-P energy: -82.200 tors. eta vs tors. theta energy: -142.232 Dist. restrs. and SS energy: 24.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -1691.872856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.872856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.290951 (E_RNA) where: Base-Base interactions energy: -1177.507 where: short stacking energy: -503.596 Base-Backbone interact. energy: -1.133 local terms energy: -531.651564 where: bonds (distance) C4'-P energy: -99.738 bonds (distance) P-C4' energy: -118.621 flat angles C4'-P-C4' energy: -117.962 flat angles P-C4'-P energy: -68.883 tors. eta vs tors. theta energy: -126.446 Dist. restrs. and SS energy: 18.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1539.535657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.535657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.686806 (E_RNA) where: Base-Base interactions energy: -1098.069 where: short stacking energy: -491.989 Base-Backbone interact. energy: 3.097 local terms energy: -478.714847 where: bonds (distance) C4'-P energy: -97.561 bonds (distance) P-C4' energy: -112.053 flat angles C4'-P-C4' energy: -94.056 flat angles P-C4'-P energy: -55.067 tors. eta vs tors. theta energy: -119.978 Dist. restrs. and SS energy: 34.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2445.943558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.943558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.965743 (E_RNA) where: Base-Base interactions energy: -1697.262 where: short stacking energy: -731.287 Base-Backbone interact. energy: -4.352 local terms energy: -750.352074 where: bonds (distance) C4'-P energy: -155.681 bonds (distance) P-C4' energy: -146.656 flat angles C4'-P-C4' energy: -153.119 flat angles P-C4'-P energy: -106.525 tors. eta vs tors. theta energy: -188.372 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -2350.502469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.502469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.877498 (E_RNA) where: Base-Base interactions energy: -1618.777 where: short stacking energy: -689.665 Base-Backbone interact. energy: -5.999 local terms energy: -734.101207 where: bonds (distance) C4'-P energy: -145.181 bonds (distance) P-C4' energy: -134.175 flat angles C4'-P-C4' energy: -151.680 flat angles P-C4'-P energy: -100.695 tors. eta vs tors. theta energy: -202.370 Dist. restrs. and SS energy: 8.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -2249.209475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.209475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.545143 (E_RNA) where: Base-Base interactions energy: -1585.012 where: short stacking energy: -691.109 Base-Backbone interact. energy: 3.089 local terms energy: -678.622147 where: bonds (distance) C4'-P energy: -109.296 bonds (distance) P-C4' energy: -117.711 flat angles C4'-P-C4' energy: -159.573 flat angles P-C4'-P energy: -102.849 tors. eta vs tors. theta energy: -189.193 Dist. restrs. and SS energy: 11.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -2091.023551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.023551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.579666 (E_RNA) where: Base-Base interactions energy: -1436.555 where: short stacking energy: -624.864 Base-Backbone interact. energy: -2.003 local terms energy: -671.022185 where: bonds (distance) C4'-P energy: -135.991 bonds (distance) P-C4' energy: -133.215 flat angles C4'-P-C4' energy: -132.170 flat angles P-C4'-P energy: -87.899 tors. eta vs tors. theta energy: -181.747 Dist. restrs. and SS energy: 18.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -2010.986337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.986337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.166087 (E_RNA) where: Base-Base interactions energy: -1393.403 where: short stacking energy: -607.140 Base-Backbone interact. energy: -0.082 local terms energy: -635.681675 where: bonds (distance) C4'-P energy: -123.316 bonds (distance) P-C4' energy: -131.116 flat angles C4'-P-C4' energy: -146.708 flat angles P-C4'-P energy: -88.303 tors. eta vs tors. theta energy: -146.239 Dist. restrs. and SS energy: 18.180 (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: 7 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -1823.828636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.828636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.698001 (E_RNA) where: Base-Base interactions energy: -1229.464 where: short stacking energy: -534.614 Base-Backbone interact. energy: -1.545 local terms energy: -619.688964 where: bonds (distance) C4'-P energy: -129.194 bonds (distance) P-C4' energy: -118.359 flat angles C4'-P-C4' energy: -138.412 flat angles P-C4'-P energy: -83.321 tors. eta vs tors. theta energy: -150.403 Dist. restrs. and SS energy: 26.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -1712.616647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.616647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.954267 (E_RNA) where: Base-Base interactions energy: -1245.422 where: short stacking energy: -505.565 Base-Backbone interact. energy: -2.691 local terms energy: -485.841821 where: bonds (distance) C4'-P energy: -83.117 bonds (distance) P-C4' energy: -115.117 flat angles C4'-P-C4' energy: -111.210 flat angles P-C4'-P energy: -60.111 tors. eta vs tors. theta energy: -116.286 Dist. restrs. and SS energy: 21.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1532.222752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.222752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.854427 (E_RNA) where: Base-Base interactions energy: -1042.854 where: short stacking energy: -416.886 Base-Backbone interact. energy: -0.191 local terms energy: -530.809595 where: bonds (distance) C4'-P energy: -119.046 bonds (distance) P-C4' energy: -124.761 flat angles C4'-P-C4' energy: -105.945 flat angles P-C4'-P energy: -74.638 tors. eta vs tors. theta energy: -106.420 Dist. restrs. and SS energy: 41.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2465.351753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.351753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.255987 (E_RNA) where: Base-Base interactions energy: -1727.301 where: short stacking energy: -748.779 Base-Backbone interact. energy: 0.745 local terms energy: -743.700630 where: bonds (distance) C4'-P energy: -129.493 bonds (distance) P-C4' energy: -134.246 flat angles C4'-P-C4' energy: -157.527 flat angles P-C4'-P energy: -119.244 tors. eta vs tors. theta energy: -203.191 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: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -2331.694796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.694796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.551289 (E_RNA) where: Base-Base interactions energy: -1618.203 where: short stacking energy: -697.545 Base-Backbone interact. energy: -4.340 local terms energy: -715.008614 where: bonds (distance) C4'-P energy: -120.306 bonds (distance) P-C4' energy: -146.155 flat angles C4'-P-C4' energy: -153.749 flat angles P-C4'-P energy: -93.735 tors. eta vs tors. theta energy: -201.063 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -2271.282586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.282586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.869701 (E_RNA) where: Base-Base interactions energy: -1549.604 where: short stacking energy: -687.980 Base-Backbone interact. energy: -1.657 local terms energy: -731.608833 where: bonds (distance) C4'-P energy: -139.849 bonds (distance) P-C4' energy: -160.195 flat angles C4'-P-C4' energy: -148.854 flat angles P-C4'-P energy: -99.712 tors. eta vs tors. theta energy: -182.999 Dist. restrs. and SS energy: 11.587 (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: 6 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -2092.516535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.516535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.257940 (E_RNA) where: Base-Base interactions energy: -1439.664 where: short stacking energy: -623.724 Base-Backbone interact. energy: -1.448 local terms energy: -678.145963 where: bonds (distance) C4'-P energy: -135.156 bonds (distance) P-C4' energy: -132.284 flat angles C4'-P-C4' energy: -126.774 flat angles P-C4'-P energy: -98.849 tors. eta vs tors. theta energy: -185.083 Dist. restrs. and SS energy: 26.741 (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: 8 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -2037.860204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.860204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.573120 (E_RNA) where: Base-Base interactions energy: -1415.253 where: short stacking energy: -597.191 Base-Backbone interact. energy: -4.769 local terms energy: -631.550767 where: bonds (distance) C4'-P energy: -132.163 bonds (distance) P-C4' energy: -123.795 flat angles C4'-P-C4' energy: -135.601 flat angles P-C4'-P energy: -73.702 tors. eta vs tors. theta energy: -166.290 Dist. restrs. and SS energy: 13.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -1983.894948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.894948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.884347 (E_RNA) where: Base-Base interactions energy: -1363.923 where: short stacking energy: -594.918 Base-Backbone interact. energy: -0.554 local terms energy: -641.406787 where: bonds (distance) C4'-P energy: -131.016 bonds (distance) P-C4' energy: -124.017 flat angles C4'-P-C4' energy: -120.140 flat angles P-C4'-P energy: -100.432 tors. eta vs tors. theta energy: -165.801 Dist. restrs. and SS energy: 21.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -1651.454214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.454214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.066245 (E_RNA) where: Base-Base interactions energy: -1137.725 where: short stacking energy: -457.025 Base-Backbone interact. energy: -2.950 local terms energy: -545.391610 where: bonds (distance) C4'-P energy: -103.991 bonds (distance) P-C4' energy: -111.660 flat angles C4'-P-C4' energy: -126.418 flat angles P-C4'-P energy: -81.139 tors. eta vs tors. theta energy: -122.183 Dist. restrs. and SS energy: 34.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1524.534596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.534596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.375584 (E_RNA) where: Base-Base interactions energy: -1045.647 where: short stacking energy: -442.591 Base-Backbone interact. energy: -3.127 local terms energy: -511.602081 where: bonds (distance) C4'-P energy: -120.884 bonds (distance) P-C4' energy: -96.720 flat angles C4'-P-C4' energy: -115.903 flat angles P-C4'-P energy: -82.221 tors. eta vs tors. theta energy: -95.874 Dist. restrs. and SS energy: 35.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2485.774022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.774022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.213102 (E_RNA) where: Base-Base interactions energy: -1727.338 where: short stacking energy: -743.007 Base-Backbone interact. energy: -3.985 local terms energy: -759.889710 where: bonds (distance) C4'-P energy: -138.954 bonds (distance) P-C4' energy: -140.673 flat angles C4'-P-C4' energy: -159.127 flat angles P-C4'-P energy: -115.515 tors. eta vs tors. theta energy: -205.621 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -2337.777990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.777990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.923915 (E_RNA) where: Base-Base interactions energy: -1597.673 where: short stacking energy: -680.991 Base-Backbone interact. energy: -3.906 local terms energy: -744.345620 where: bonds (distance) C4'-P energy: -139.388 bonds (distance) P-C4' energy: -147.172 flat angles C4'-P-C4' energy: -148.034 flat angles P-C4'-P energy: -115.378 tors. eta vs tors. theta energy: -194.374 Dist. restrs. and SS energy: 8.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -2237.742890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.742890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.872573 (E_RNA) where: Base-Base interactions energy: -1509.598 where: short stacking energy: -670.737 Base-Backbone interact. energy: -2.361 local terms energy: -733.913754 where: bonds (distance) C4'-P energy: -131.005 bonds (distance) P-C4' energy: -150.312 flat angles C4'-P-C4' energy: -158.953 flat angles P-C4'-P energy: -101.821 tors. eta vs tors. theta energy: -191.821 Dist. restrs. and SS energy: 8.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -2148.294706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.294706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.558204 (E_RNA) where: Base-Base interactions energy: -1497.957 where: short stacking energy: -673.580 Base-Backbone interact. energy: -3.788 local terms energy: -669.813453 where: bonds (distance) C4'-P energy: -145.986 bonds (distance) P-C4' energy: -133.430 flat angles C4'-P-C4' energy: -120.779 flat angles P-C4'-P energy: -88.905 tors. eta vs tors. theta energy: -180.713 Dist. restrs. and SS energy: 23.263 (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: 189 Temperature: 1.157143 Total energy: -1981.930889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.930889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.218384 (E_RNA) where: Base-Base interactions energy: -1378.013 where: short stacking energy: -589.272 Base-Backbone interact. energy: 1.137 local terms energy: -619.342195 where: bonds (distance) C4'-P energy: -110.943 bonds (distance) P-C4' energy: -146.437 flat angles C4'-P-C4' energy: -128.675 flat angles P-C4'-P energy: -83.263 tors. eta vs tors. theta energy: -150.023 Dist. restrs. and SS energy: 14.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -1929.355661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.355661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.312303 (E_RNA) where: Base-Base interactions energy: -1377.275 where: short stacking energy: -613.885 Base-Backbone interact. energy: -0.347 local terms energy: -570.690066 where: bonds (distance) C4'-P energy: -104.496 bonds (distance) P-C4' energy: -112.659 flat angles C4'-P-C4' energy: -122.219 flat angles P-C4'-P energy: -71.704 tors. eta vs tors. theta energy: -159.613 Dist. restrs. and SS energy: 18.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -1692.345053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.345053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.529391 (E_RNA) where: Base-Base interactions energy: -1171.585 where: short stacking energy: -497.473 Base-Backbone interact. energy: 0.079 local terms energy: -541.023067 where: bonds (distance) C4'-P energy: -101.477 bonds (distance) P-C4' energy: -114.918 flat angles C4'-P-C4' energy: -115.420 flat angles P-C4'-P energy: -88.476 tors. eta vs tors. theta energy: -120.732 Dist. restrs. and SS energy: 20.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1589.213706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.213706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.185517 (E_RNA) where: Base-Base interactions energy: -1081.714 where: short stacking energy: -451.985 Base-Backbone interact. energy: -0.333 local terms energy: -543.138823 where: bonds (distance) C4'-P energy: -112.340 bonds (distance) P-C4' energy: -113.359 flat angles C4'-P-C4' energy: -120.342 flat angles P-C4'-P energy: -72.820 tors. eta vs tors. theta energy: -124.279 Dist. restrs. and SS energy: 35.972 (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: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2495.407267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.407267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.800123 (E_RNA) where: Base-Base interactions energy: -1735.825 where: short stacking energy: -760.951 Base-Backbone interact. energy: -4.251 local terms energy: -759.723512 where: bonds (distance) C4'-P energy: -150.299 bonds (distance) P-C4' energy: -135.727 flat angles C4'-P-C4' energy: -165.135 flat angles P-C4'-P energy: -103.330 tors. eta vs tors. theta energy: -205.233 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -2350.119904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.119904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.068554 (E_RNA) where: Base-Base interactions energy: -1630.801 where: short stacking energy: -683.052 Base-Backbone interact. energy: -5.058 local terms energy: -721.209845 where: bonds (distance) C4'-P energy: -146.562 bonds (distance) P-C4' energy: -136.379 flat angles C4'-P-C4' energy: -144.175 flat angles P-C4'-P energy: -102.543 tors. eta vs tors. theta energy: -191.551 Dist. restrs. and SS energy: 6.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -2242.933540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.933540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.800552 (E_RNA) where: Base-Base interactions energy: -1553.250 where: short stacking energy: -669.281 Base-Backbone interact. energy: -1.356 local terms energy: -702.194426 where: bonds (distance) C4'-P energy: -127.837 bonds (distance) P-C4' energy: -144.088 flat angles C4'-P-C4' energy: -145.067 flat angles P-C4'-P energy: -97.940 tors. eta vs tors. theta energy: -187.263 Dist. restrs. and SS energy: 13.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -2105.656682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.656682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.155688 (E_RNA) where: Base-Base interactions energy: -1447.144 where: short stacking energy: -631.886 Base-Backbone interact. energy: 2.256 local terms energy: -680.268024 where: bonds (distance) C4'-P energy: -135.376 bonds (distance) P-C4' energy: -141.405 flat angles C4'-P-C4' energy: -147.962 flat angles P-C4'-P energy: -74.269 tors. eta vs tors. theta energy: -181.255 Dist. restrs. and SS energy: 19.499 (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: 8 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -2024.138351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.138351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.713453 (E_RNA) where: Base-Base interactions energy: -1380.251 where: short stacking energy: -599.169 Base-Backbone interact. energy: -2.574 local terms energy: -657.888151 where: bonds (distance) C4'-P energy: -121.598 bonds (distance) P-C4' energy: -135.155 flat angles C4'-P-C4' energy: -153.237 flat angles P-C4'-P energy: -85.072 tors. eta vs tors. theta energy: -162.826 Dist. restrs. and SS energy: 16.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -1895.238332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.238332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.811851 (E_RNA) where: Base-Base interactions energy: -1295.485 where: short stacking energy: -557.980 Base-Backbone interact. energy: -2.570 local terms energy: -613.757211 where: bonds (distance) C4'-P energy: -106.832 bonds (distance) P-C4' energy: -117.742 flat angles C4'-P-C4' energy: -143.298 flat angles P-C4'-P energy: -97.140 tors. eta vs tors. theta energy: -148.745 Dist. restrs. and SS energy: 16.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -1677.555200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.555200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.488020 (E_RNA) where: Base-Base interactions energy: -1179.009 where: short stacking energy: -485.771 Base-Backbone interact. energy: -0.841 local terms energy: -521.637807 where: bonds (distance) C4'-P energy: -104.506 bonds (distance) P-C4' energy: -94.879 flat angles C4'-P-C4' energy: -122.668 flat angles P-C4'-P energy: -80.062 tors. eta vs tors. theta energy: -119.524 Dist. restrs. and SS energy: 23.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1587.282253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.282253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.611949 (E_RNA) where: Base-Base interactions energy: -1095.639 where: short stacking energy: -442.205 Base-Backbone interact. energy: -3.654 local terms energy: -521.319455 where: bonds (distance) C4'-P energy: -110.509 bonds (distance) P-C4' energy: -98.641 flat angles C4'-P-C4' energy: -117.769 flat angles P-C4'-P energy: -81.377 tors. eta vs tors. theta energy: -113.024 Dist. restrs. and SS energy: 33.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2458.836315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.836315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.536974 (E_RNA) where: Base-Base interactions energy: -1709.807 where: short stacking energy: -746.645 Base-Backbone interact. energy: -3.574 local terms energy: -750.156167 where: bonds (distance) C4'-P energy: -129.323 bonds (distance) P-C4' energy: -153.297 flat angles C4'-P-C4' energy: -165.357 flat angles P-C4'-P energy: -105.897 tors. eta vs tors. theta energy: -196.282 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: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -2371.504366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.504366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.592165 (E_RNA) where: Base-Base interactions energy: -1631.449 where: short stacking energy: -702.946 Base-Backbone interact. energy: -5.357 local terms energy: -742.785740 where: bonds (distance) C4'-P energy: -131.993 bonds (distance) P-C4' energy: -144.377 flat angles C4'-P-C4' energy: -159.055 flat angles P-C4'-P energy: -111.730 tors. eta vs tors. theta energy: -195.631 Dist. restrs. and SS energy: 8.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -2243.488113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.488113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.928302 (E_RNA) where: Base-Base interactions energy: -1521.731 where: short stacking energy: -662.966 Base-Backbone interact. energy: -2.309 local terms energy: -724.888479 where: bonds (distance) C4'-P energy: -137.140 bonds (distance) P-C4' energy: -153.034 flat angles C4'-P-C4' energy: -162.054 flat angles P-C4'-P energy: -92.983 tors. eta vs tors. theta energy: -179.677 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -2106.532400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.532400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.405043 (E_RNA) where: Base-Base interactions energy: -1454.402 where: short stacking energy: -642.094 Base-Backbone interact. energy: 6.029 local terms energy: -677.031716 where: bonds (distance) C4'-P energy: -137.789 bonds (distance) P-C4' energy: -117.884 flat angles C4'-P-C4' energy: -139.647 flat angles P-C4'-P energy: -103.384 tors. eta vs tors. theta energy: -178.328 Dist. restrs. and SS energy: 18.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -2013.314139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.314139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.099830 (E_RNA) where: Base-Base interactions energy: -1356.782 where: short stacking energy: -582.748 Base-Backbone interact. energy: -0.268 local terms energy: -671.049930 where: bonds (distance) C4'-P energy: -141.350 bonds (distance) P-C4' energy: -139.698 flat angles C4'-P-C4' energy: -140.821 flat angles P-C4'-P energy: -87.750 tors. eta vs tors. theta energy: -161.431 Dist. restrs. and SS energy: 14.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -1928.519917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.519917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.964322 (E_RNA) where: Base-Base interactions energy: -1334.213 where: short stacking energy: -581.006 Base-Backbone interact. energy: -0.525 local terms energy: -610.225843 where: bonds (distance) C4'-P energy: -109.321 bonds (distance) P-C4' energy: -135.395 flat angles C4'-P-C4' energy: -131.624 flat angles P-C4'-P energy: -75.342 tors. eta vs tors. theta energy: -158.544 Dist. restrs. and SS energy: 16.444 (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: 3 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -1785.181344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.181344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.663474 (E_RNA) where: Base-Base interactions energy: -1231.069 where: short stacking energy: -542.746 Base-Backbone interact. energy: 0.097 local terms energy: -579.690855 where: bonds (distance) C4'-P energy: -97.035 bonds (distance) P-C4' energy: -124.525 flat angles C4'-P-C4' energy: -122.955 flat angles P-C4'-P energy: -87.368 tors. eta vs tors. theta energy: -147.808 Dist. restrs. and SS energy: 25.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1596.228881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.228881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.602568 (E_RNA) where: Base-Base interactions energy: -1112.309 where: short stacking energy: -447.010 Base-Backbone interact. energy: -0.611 local terms energy: -515.682130 where: bonds (distance) C4'-P energy: -98.546 bonds (distance) P-C4' energy: -126.241 flat angles C4'-P-C4' energy: -122.563 flat angles P-C4'-P energy: -56.891 tors. eta vs tors. theta energy: -111.441 Dist. restrs. and SS energy: 32.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2473.096588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.096588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.805775 (E_RNA) where: Base-Base interactions energy: -1705.894 where: short stacking energy: -740.736 Base-Backbone interact. energy: -2.077 local terms energy: -771.834906 where: bonds (distance) C4'-P energy: -146.123 bonds (distance) P-C4' energy: -147.076 flat angles C4'-P-C4' energy: -166.872 flat angles P-C4'-P energy: -106.557 tors. eta vs tors. theta energy: -205.208 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -2377.637059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.637059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.236127 (E_RNA) where: Base-Base interactions energy: -1660.717 where: short stacking energy: -705.851 Base-Backbone interact. energy: -3.023 local terms energy: -720.495326 where: bonds (distance) C4'-P energy: -127.962 bonds (distance) P-C4' energy: -136.262 flat angles C4'-P-C4' energy: -158.539 flat angles P-C4'-P energy: -99.817 tors. eta vs tors. theta energy: -197.914 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -2238.472145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.472145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.497491 (E_RNA) where: Base-Base interactions energy: -1525.457 where: short stacking energy: -661.662 Base-Backbone interact. energy: -0.874 local terms energy: -718.165926 where: bonds (distance) C4'-P energy: -138.564 bonds (distance) P-C4' energy: -144.766 flat angles C4'-P-C4' energy: -154.752 flat angles P-C4'-P energy: -100.649 tors. eta vs tors. theta energy: -179.435 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -2092.978812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.978812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.213212 (E_RNA) where: Base-Base interactions energy: -1447.651 where: short stacking energy: -636.006 Base-Backbone interact. energy: -1.197 local terms energy: -659.364915 where: bonds (distance) C4'-P energy: -123.725 bonds (distance) P-C4' energy: -122.613 flat angles C4'-P-C4' energy: -137.895 flat angles P-C4'-P energy: -91.017 tors. eta vs tors. theta energy: -184.116 Dist. restrs. and SS energy: 15.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -2008.600939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.600939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.877372 (E_RNA) where: Base-Base interactions energy: -1380.496 where: short stacking energy: -578.788 Base-Backbone interact. energy: -0.101 local terms energy: -645.280456 where: bonds (distance) C4'-P energy: -104.881 bonds (distance) P-C4' energy: -132.620 flat angles C4'-P-C4' energy: -152.640 flat angles P-C4'-P energy: -90.992 tors. eta vs tors. theta energy: -164.147 Dist. restrs. and SS energy: 17.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -1915.668450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.668450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.946203 (E_RNA) where: Base-Base interactions energy: -1312.714 where: short stacking energy: -571.133 Base-Backbone interact. energy: 1.509 local terms energy: -623.741125 where: bonds (distance) C4'-P energy: -130.416 bonds (distance) P-C4' energy: -123.589 flat angles C4'-P-C4' energy: -126.524 flat angles P-C4'-P energy: -93.140 tors. eta vs tors. theta energy: -150.072 Dist. restrs. and SS energy: 19.278 (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: 3 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -1670.954182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.954182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.268374 (E_RNA) where: Base-Base interactions energy: -1193.017 where: short stacking energy: -482.038 Base-Backbone interact. energy: -1.467 local terms energy: -501.784813 where: bonds (distance) C4'-P energy: -113.711 bonds (distance) P-C4' energy: -114.491 flat angles C4'-P-C4' energy: -96.964 flat angles P-C4'-P energy: -53.849 tors. eta vs tors. theta energy: -122.771 Dist. restrs. and SS energy: 25.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1575.092615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.092615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.616995 (E_RNA) where: Base-Base interactions energy: -1112.490 where: short stacking energy: -458.095 Base-Backbone interact. energy: -0.830 local terms energy: -501.297527 where: bonds (distance) C4'-P energy: -107.049 bonds (distance) P-C4' energy: -127.285 flat angles C4'-P-C4' energy: -104.806 flat angles P-C4'-P energy: -53.892 tors. eta vs tors. theta energy: -108.266 Dist. restrs. and SS energy: 39.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2484.534114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.534114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.535577 (E_RNA) where: Base-Base interactions energy: -1722.019 where: short stacking energy: -752.408 Base-Backbone interact. energy: -3.834 local terms energy: -763.683137 where: bonds (distance) C4'-P energy: -152.674 bonds (distance) P-C4' energy: -153.029 flat angles C4'-P-C4' energy: -154.979 flat angles P-C4'-P energy: -102.780 tors. eta vs tors. theta energy: -200.221 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -2367.547523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.547523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.597471 (E_RNA) where: Base-Base interactions energy: -1671.181 where: short stacking energy: -710.906 Base-Backbone interact. energy: -0.853 local terms energy: -704.563416 where: bonds (distance) C4'-P energy: -132.075 bonds (distance) P-C4' energy: -132.919 flat angles C4'-P-C4' energy: -147.657 flat angles P-C4'-P energy: -91.385 tors. eta vs tors. theta energy: -200.528 Dist. restrs. and SS energy: 9.050 (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: 4 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -2281.316304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.316304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.018643 (E_RNA) where: Base-Base interactions energy: -1567.465 where: short stacking energy: -702.013 Base-Backbone interact. energy: -3.824 local terms energy: -717.729536 where: bonds (distance) C4'-P energy: -131.268 bonds (distance) P-C4' energy: -128.455 flat angles C4'-P-C4' energy: -164.851 flat angles P-C4'-P energy: -101.841 tors. eta vs tors. theta energy: -191.314 Dist. restrs. and SS energy: 7.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -2156.593860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.593860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.477284 (E_RNA) where: Base-Base interactions energy: -1517.381 where: short stacking energy: -657.227 Base-Backbone interact. energy: -1.586 local terms energy: -651.510277 where: bonds (distance) C4'-P energy: -112.962 bonds (distance) P-C4' energy: -140.757 flat angles C4'-P-C4' energy: -131.095 flat angles P-C4'-P energy: -84.476 tors. eta vs tors. theta energy: -182.220 Dist. restrs. and SS energy: 13.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -2021.350683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.350683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.284571 (E_RNA) where: Base-Base interactions energy: -1423.384 where: short stacking energy: -618.429 Base-Backbone interact. energy: -2.654 local terms energy: -609.247203 where: bonds (distance) C4'-P energy: -109.010 bonds (distance) P-C4' energy: -130.986 flat angles C4'-P-C4' energy: -131.328 flat angles P-C4'-P energy: -74.065 tors. eta vs tors. theta energy: -163.859 Dist. restrs. and SS energy: 13.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -1960.267407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.267407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.972103 (E_RNA) where: Base-Base interactions energy: -1347.883 where: short stacking energy: -579.651 Base-Backbone interact. energy: -3.113 local terms energy: -630.976445 where: bonds (distance) C4'-P energy: -124.093 bonds (distance) P-C4' energy: -115.322 flat angles C4'-P-C4' energy: -142.955 flat angles P-C4'-P energy: -80.324 tors. eta vs tors. theta energy: -168.283 Dist. restrs. and SS energy: 21.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -1781.925381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.925381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.936952 (E_RNA) where: Base-Base interactions energy: -1238.752 where: short stacking energy: -530.993 Base-Backbone interact. energy: 2.752 local terms energy: -574.936782 where: bonds (distance) C4'-P energy: -111.030 bonds (distance) P-C4' energy: -111.887 flat angles C4'-P-C4' energy: -119.036 flat angles P-C4'-P energy: -91.305 tors. eta vs tors. theta energy: -141.679 Dist. restrs. and SS energy: 29.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1549.334823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.334823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.827561 (E_RNA) where: Base-Base interactions energy: -1074.315 where: short stacking energy: -428.941 Base-Backbone interact. energy: -1.160 local terms energy: -527.352526 where: bonds (distance) C4'-P energy: -121.006 bonds (distance) P-C4' energy: -125.378 flat angles C4'-P-C4' energy: -103.111 flat angles P-C4'-P energy: -84.163 tors. eta vs tors. theta energy: -93.695 Dist. restrs. and SS energy: 53.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2479.086471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.086471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.544847 (E_RNA) where: Base-Base interactions energy: -1716.054 where: short stacking energy: -747.370 Base-Backbone interact. energy: -3.910 local terms energy: -764.580941 where: bonds (distance) C4'-P energy: -152.362 bonds (distance) P-C4' energy: -143.522 flat angles C4'-P-C4' energy: -163.027 flat angles P-C4'-P energy: -97.937 tors. eta vs tors. theta energy: -207.733 Dist. restrs. and SS energy: 5.458 (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: 2 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -2346.382242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.382242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.797439 (E_RNA) where: Base-Base interactions energy: -1613.254 where: short stacking energy: -694.512 Base-Backbone interact. energy: -2.113 local terms energy: -738.430548 where: bonds (distance) C4'-P energy: -144.158 bonds (distance) P-C4' energy: -141.689 flat angles C4'-P-C4' energy: -155.570 flat angles P-C4'-P energy: -104.121 tors. eta vs tors. theta energy: -192.893 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -2235.641541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.641541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.746140 (E_RNA) where: Base-Base interactions energy: -1529.632 where: short stacking energy: -675.795 Base-Backbone interact. energy: -4.407 local terms energy: -714.707498 where: bonds (distance) C4'-P energy: -134.241 bonds (distance) P-C4' energy: -149.720 flat angles C4'-P-C4' energy: -148.010 flat angles P-C4'-P energy: -97.816 tors. eta vs tors. theta energy: -184.921 Dist. restrs. and SS energy: 13.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -2183.047821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.047821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.099683 (E_RNA) where: Base-Base interactions energy: -1505.407 where: short stacking energy: -649.323 Base-Backbone interact. energy: -1.521 local terms energy: -691.171043 where: bonds (distance) C4'-P energy: -121.868 bonds (distance) P-C4' energy: -141.058 flat angles C4'-P-C4' energy: -154.317 flat angles P-C4'-P energy: -93.593 tors. eta vs tors. theta energy: -180.335 Dist. restrs. and SS energy: 15.052 (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: 8 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -1985.202808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.202808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.761133 (E_RNA) where: Base-Base interactions energy: -1402.491 where: short stacking energy: -591.120 Base-Backbone interact. energy: -2.135 local terms energy: -597.134939 where: bonds (distance) C4'-P energy: -93.114 bonds (distance) P-C4' energy: -115.216 flat angles C4'-P-C4' energy: -152.215 flat angles P-C4'-P energy: -69.615 tors. eta vs tors. theta energy: -166.974 Dist. restrs. and SS energy: 16.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -1979.635578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.635578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.577615 (E_RNA) where: Base-Base interactions energy: -1353.411 where: short stacking energy: -585.831 Base-Backbone interact. energy: 2.226 local terms energy: -644.392150 where: bonds (distance) C4'-P energy: -116.537 bonds (distance) P-C4' energy: -146.746 flat angles C4'-P-C4' energy: -129.396 flat angles P-C4'-P energy: -85.116 tors. eta vs tors. theta energy: -166.598 Dist. restrs. and SS energy: 15.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -1766.462693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.462693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.689869 (E_RNA) where: Base-Base interactions energy: -1240.609 where: short stacking energy: -531.231 Base-Backbone interact. energy: -5.783 local terms energy: -545.298113 where: bonds (distance) C4'-P energy: -89.833 bonds (distance) P-C4' energy: -128.143 flat angles C4'-P-C4' energy: -115.482 flat angles P-C4'-P energy: -71.980 tors. eta vs tors. theta energy: -139.861 Dist. restrs. and SS energy: 25.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1494.667928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.667928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.644364 (E_RNA) where: Base-Base interactions energy: -1042.599 where: short stacking energy: -432.551 Base-Backbone interact. energy: -2.079 local terms energy: -502.966985 where: bonds (distance) C4'-P energy: -124.660 bonds (distance) P-C4' energy: -109.721 flat angles C4'-P-C4' energy: -95.390 flat angles P-C4'-P energy: -67.867 tors. eta vs tors. theta energy: -105.329 Dist. restrs. and SS energy: 52.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2463.344322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.344322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.500522 (E_RNA) where: Base-Base interactions energy: -1703.632 where: short stacking energy: -755.884 Base-Backbone interact. energy: -4.147 local terms energy: -764.721283 where: bonds (distance) C4'-P energy: -141.167 bonds (distance) P-C4' energy: -150.700 flat angles C4'-P-C4' energy: -165.318 flat angles P-C4'-P energy: -110.994 tors. eta vs tors. theta energy: -196.542 Dist. restrs. and SS energy: 9.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -2350.350633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.350633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.346693 (E_RNA) where: Base-Base interactions energy: -1624.031 where: short stacking energy: -676.723 Base-Backbone interact. energy: -4.660 local terms energy: -728.655927 where: bonds (distance) C4'-P energy: -145.007 bonds (distance) P-C4' energy: -134.951 flat angles C4'-P-C4' energy: -158.422 flat angles P-C4'-P energy: -98.672 tors. eta vs tors. theta energy: -191.604 Dist. restrs. and SS energy: 6.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -2225.346767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.346767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.781270 (E_RNA) where: Base-Base interactions energy: -1548.232 where: short stacking energy: -677.150 Base-Backbone interact. energy: -3.650 local terms energy: -682.899366 where: bonds (distance) C4'-P energy: -127.439 bonds (distance) P-C4' energy: -123.340 flat angles C4'-P-C4' energy: -154.502 flat angles P-C4'-P energy: -93.705 tors. eta vs tors. theta energy: -183.914 Dist. restrs. and SS energy: 9.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -2198.866916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.866916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.122852 (E_RNA) where: Base-Base interactions energy: -1538.347 where: short stacking energy: -688.203 Base-Backbone interact. energy: 2.363 local terms energy: -676.138637 where: bonds (distance) C4'-P energy: -132.231 bonds (distance) P-C4' energy: -122.056 flat angles C4'-P-C4' energy: -146.510 flat angles P-C4'-P energy: -90.099 tors. eta vs tors. theta energy: -185.243 Dist. restrs. and SS energy: 13.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -1956.706228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.706228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.399396 (E_RNA) where: Base-Base interactions energy: -1377.015 where: short stacking energy: -588.978 Base-Backbone interact. energy: -4.207 local terms energy: -598.177722 where: bonds (distance) C4'-P energy: -105.084 bonds (distance) P-C4' energy: -124.986 flat angles C4'-P-C4' energy: -124.394 flat angles P-C4'-P energy: -86.939 tors. eta vs tors. theta energy: -156.775 Dist. restrs. and SS energy: 22.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -1937.834375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.834375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.197769 (E_RNA) where: Base-Base interactions energy: -1349.485 where: short stacking energy: -595.198 Base-Backbone interact. energy: -0.749 local terms energy: -612.963732 where: bonds (distance) C4'-P energy: -110.611 bonds (distance) P-C4' energy: -136.259 flat angles C4'-P-C4' energy: -126.296 flat angles P-C4'-P energy: -86.963 tors. eta vs tors. theta energy: -152.834 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: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -1736.926058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.926058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.303115 (E_RNA) where: Base-Base interactions energy: -1198.564 where: short stacking energy: -494.004 Base-Backbone interact. energy: -2.107 local terms energy: -567.632622 where: bonds (distance) C4'-P energy: -131.616 bonds (distance) P-C4' energy: -113.748 flat angles C4'-P-C4' energy: -120.351 flat angles P-C4'-P energy: -73.622 tors. eta vs tors. theta energy: -128.296 Dist. restrs. and SS energy: 31.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1460.720323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.720323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.098200 (E_RNA) where: Base-Base interactions energy: -998.050 where: short stacking energy: -425.795 Base-Backbone interact. energy: -2.127 local terms energy: -507.921203 where: bonds (distance) C4'-P energy: -120.599 bonds (distance) P-C4' energy: -117.613 flat angles C4'-P-C4' energy: -118.834 flat angles P-C4'-P energy: -57.594 tors. eta vs tors. theta energy: -93.281 Dist. restrs. and SS energy: 47.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2455.812953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.812953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.625365 (E_RNA) where: Base-Base interactions energy: -1706.097 where: short stacking energy: -749.953 Base-Backbone interact. energy: -2.928 local terms energy: -756.600523 where: bonds (distance) C4'-P energy: -141.093 bonds (distance) P-C4' energy: -147.523 flat angles C4'-P-C4' energy: -157.808 flat angles P-C4'-P energy: -106.221 tors. eta vs tors. theta energy: -203.955 Dist. restrs. and SS energy: 9.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -2347.974840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.974840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.278320 (E_RNA) where: Base-Base interactions energy: -1614.556 where: short stacking energy: -698.300 Base-Backbone interact. energy: -2.243 local terms energy: -740.479424 where: bonds (distance) C4'-P energy: -144.900 bonds (distance) P-C4' energy: -149.481 flat angles C4'-P-C4' energy: -148.838 flat angles P-C4'-P energy: -107.739 tors. eta vs tors. theta energy: -189.522 Dist. restrs. and SS energy: 9.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -2251.273598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.273598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.914533 (E_RNA) where: Base-Base interactions energy: -1552.879 where: short stacking energy: -695.265 Base-Backbone interact. energy: -5.055 local terms energy: -703.980426 where: bonds (distance) C4'-P energy: -117.354 bonds (distance) P-C4' energy: -142.676 flat angles C4'-P-C4' energy: -146.164 flat angles P-C4'-P energy: -111.369 tors. eta vs tors. theta energy: -186.418 Dist. restrs. and SS energy: 10.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -2220.688225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.688225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.290526 (E_RNA) where: Base-Base interactions energy: -1562.735 where: short stacking energy: -702.613 Base-Backbone interact. energy: 0.626 local terms energy: -670.181761 where: bonds (distance) C4'-P energy: -113.043 bonds (distance) P-C4' energy: -120.829 flat angles C4'-P-C4' energy: -148.033 flat angles P-C4'-P energy: -82.908 tors. eta vs tors. theta energy: -205.370 Dist. restrs. and SS energy: 11.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -2008.929417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.929417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.310132 (E_RNA) where: Base-Base interactions energy: -1392.737 where: short stacking energy: -586.130 Base-Backbone interact. energy: 2.119 local terms energy: -639.691826 where: bonds (distance) C4'-P energy: -119.818 bonds (distance) P-C4' energy: -132.716 flat angles C4'-P-C4' energy: -132.290 flat angles P-C4'-P energy: -98.212 tors. eta vs tors. theta energy: -156.656 Dist. restrs. and SS energy: 21.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -1908.812047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.812047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.911891 (E_RNA) where: Base-Base interactions energy: -1318.916 where: short stacking energy: -569.518 Base-Backbone interact. energy: -2.520 local terms energy: -615.475807 where: bonds (distance) C4'-P energy: -123.764 bonds (distance) P-C4' energy: -120.068 flat angles C4'-P-C4' energy: -117.571 flat angles P-C4'-P energy: -99.487 tors. eta vs tors. theta energy: -154.586 Dist. restrs. and SS energy: 28.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -1709.789276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.789276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.801714 (E_RNA) where: Base-Base interactions energy: -1188.153 where: short stacking energy: -487.009 Base-Backbone interact. energy: -3.087 local terms energy: -539.561624 where: bonds (distance) C4'-P energy: -104.103 bonds (distance) P-C4' energy: -120.572 flat angles C4'-P-C4' energy: -113.578 flat angles P-C4'-P energy: -75.067 tors. eta vs tors. theta energy: -126.241 Dist. restrs. and SS energy: 21.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1502.734653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.734653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.343272 (E_RNA) where: Base-Base interactions energy: -1027.277 where: short stacking energy: -404.455 Base-Backbone interact. energy: 6.982 local terms energy: -525.048934 where: bonds (distance) C4'-P energy: -113.379 bonds (distance) P-C4' energy: -109.769 flat angles C4'-P-C4' energy: -107.435 flat angles P-C4'-P energy: -80.945 tors. eta vs tors. theta energy: -113.521 Dist. restrs. and SS energy: 42.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2463.094564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.094564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.040183 (E_RNA) where: Base-Base interactions energy: -1712.731 where: short stacking energy: -736.791 Base-Backbone interact. energy: -4.745 local terms energy: -752.564104 where: bonds (distance) C4'-P energy: -139.315 bonds (distance) P-C4' energy: -145.073 flat angles C4'-P-C4' energy: -163.652 flat angles P-C4'-P energy: -103.776 tors. eta vs tors. theta energy: -200.748 Dist. restrs. and SS energy: 6.946 (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: 2 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -2289.445151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.445151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.959692 (E_RNA) where: Base-Base interactions energy: -1576.106 where: short stacking energy: -672.248 Base-Backbone interact. energy: -2.456 local terms energy: -719.397628 where: bonds (distance) C4'-P energy: -152.122 bonds (distance) P-C4' energy: -124.747 flat angles C4'-P-C4' energy: -159.868 flat angles P-C4'-P energy: -98.478 tors. eta vs tors. theta energy: -184.184 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -2249.060713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.060713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.718264 (E_RNA) where: Base-Base interactions energy: -1564.510 where: short stacking energy: -685.144 Base-Backbone interact. energy: 1.106 local terms energy: -692.314241 where: bonds (distance) C4'-P energy: -131.396 bonds (distance) P-C4' energy: -135.600 flat angles C4'-P-C4' energy: -144.691 flat angles P-C4'-P energy: -107.586 tors. eta vs tors. theta energy: -173.041 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -2212.568809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.568809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.046929 (E_RNA) where: Base-Base interactions energy: -1537.146 where: short stacking energy: -690.603 Base-Backbone interact. energy: -3.237 local terms energy: -690.664084 where: bonds (distance) C4'-P energy: -130.278 bonds (distance) P-C4' energy: -145.560 flat angles C4'-P-C4' energy: -147.145 flat angles P-C4'-P energy: -81.905 tors. eta vs tors. theta energy: -185.777 Dist. restrs. and SS energy: 18.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -1992.368046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.368046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.830961 (E_RNA) where: Base-Base interactions energy: -1380.181 where: short stacking energy: -603.358 Base-Backbone interact. energy: -4.516 local terms energy: -633.133550 where: bonds (distance) C4'-P energy: -116.629 bonds (distance) P-C4' energy: -137.872 flat angles C4'-P-C4' energy: -153.599 flat angles P-C4'-P energy: -77.366 tors. eta vs tors. theta energy: -147.667 Dist. restrs. and SS energy: 25.463 (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: 7 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -1910.353505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.353505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.980021 (E_RNA) where: Base-Base interactions energy: -1338.043 where: short stacking energy: -596.183 Base-Backbone interact. energy: 0.255 local terms energy: -590.192084 where: bonds (distance) C4'-P energy: -113.492 bonds (distance) P-C4' energy: -114.294 flat angles C4'-P-C4' energy: -127.970 flat angles P-C4'-P energy: -76.584 tors. eta vs tors. theta energy: -157.852 Dist. restrs. and SS energy: 17.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -1678.971450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.971450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.402420 (E_RNA) where: Base-Base interactions energy: -1152.915 where: short stacking energy: -473.164 Base-Backbone interact. energy: -5.034 local terms energy: -541.453299 where: bonds (distance) C4'-P energy: -104.487 bonds (distance) P-C4' energy: -124.821 flat angles C4'-P-C4' energy: -132.547 flat angles P-C4'-P energy: -76.577 tors. eta vs tors. theta energy: -103.021 Dist. restrs. and SS energy: 20.431 (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: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1542.889513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.889513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.096563 (E_RNA) where: Base-Base interactions energy: -1058.080 where: short stacking energy: -412.840 Base-Backbone interact. energy: -2.188 local terms energy: -525.828080 where: bonds (distance) C4'-P energy: -109.593 bonds (distance) P-C4' energy: -124.190 flat angles C4'-P-C4' energy: -105.802 flat angles P-C4'-P energy: -75.131 tors. eta vs tors. theta energy: -111.113 Dist. restrs. and SS energy: 43.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2512.241203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.241203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.716023 (E_RNA) where: Base-Base interactions energy: -1749.400 where: short stacking energy: -759.506 Base-Backbone interact. energy: -3.853 local terms energy: -765.462451 where: bonds (distance) C4'-P energy: -149.258 bonds (distance) P-C4' energy: -146.144 flat angles C4'-P-C4' energy: -160.641 flat angles P-C4'-P energy: -102.961 tors. eta vs tors. theta energy: -206.458 Dist. restrs. and SS energy: 6.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -2299.525175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.525175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.754875 (E_RNA) where: Base-Base interactions energy: -1580.598 where: short stacking energy: -662.938 Base-Backbone interact. energy: -4.085 local terms energy: -724.071592 where: bonds (distance) C4'-P energy: -130.038 bonds (distance) P-C4' energy: -145.070 flat angles C4'-P-C4' energy: -160.292 flat angles P-C4'-P energy: -100.303 tors. eta vs tors. theta energy: -188.368 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -2239.885775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.885775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.152370 (E_RNA) where: Base-Base interactions energy: -1533.551 where: short stacking energy: -665.529 Base-Backbone interact. energy: -1.950 local terms energy: -712.650993 where: bonds (distance) C4'-P energy: -145.367 bonds (distance) P-C4' energy: -136.262 flat angles C4'-P-C4' energy: -158.255 flat angles P-C4'-P energy: -100.902 tors. eta vs tors. theta energy: -171.865 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -2174.156182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.156182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.024565 (E_RNA) where: Base-Base interactions energy: -1520.552 where: short stacking energy: -672.248 Base-Backbone interact. energy: 0.300 local terms energy: -676.772593 where: bonds (distance) C4'-P energy: -135.110 bonds (distance) P-C4' energy: -116.410 flat angles C4'-P-C4' energy: -152.792 flat angles P-C4'-P energy: -94.069 tors. eta vs tors. theta energy: -178.392 Dist. restrs. and SS energy: 22.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -2004.660710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.660710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.315381 (E_RNA) where: Base-Base interactions energy: -1375.494 where: short stacking energy: -572.893 Base-Backbone interact. energy: -2.230 local terms energy: -645.591103 where: bonds (distance) C4'-P energy: -127.320 bonds (distance) P-C4' energy: -139.954 flat angles C4'-P-C4' energy: -146.145 flat angles P-C4'-P energy: -97.762 tors. eta vs tors. theta energy: -134.410 Dist. restrs. and SS energy: 18.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -1907.603406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.603406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.707703 (E_RNA) where: Base-Base interactions energy: -1334.482 where: short stacking energy: -565.863 Base-Backbone interact. energy: -2.798 local terms energy: -591.427778 where: bonds (distance) C4'-P energy: -135.572 bonds (distance) P-C4' energy: -118.449 flat angles C4'-P-C4' energy: -98.499 flat angles P-C4'-P energy: -85.579 tors. eta vs tors. theta energy: -153.329 Dist. restrs. and SS energy: 21.104 (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: 3 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -1757.901296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.901296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.589070 (E_RNA) where: Base-Base interactions energy: -1251.498 where: short stacking energy: -539.211 Base-Backbone interact. energy: 0.008 local terms energy: -539.098992 where: bonds (distance) C4'-P energy: -116.529 bonds (distance) P-C4' energy: -103.965 flat angles C4'-P-C4' energy: -117.759 flat angles P-C4'-P energy: -79.813 tors. eta vs tors. theta energy: -121.034 Dist. restrs. and SS energy: 32.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1503.286328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.286328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.308877 (E_RNA) where: Base-Base interactions energy: -1063.002 where: short stacking energy: -433.953 Base-Backbone interact. energy: -3.046 local terms energy: -491.261109 where: bonds (distance) C4'-P energy: -117.788 bonds (distance) P-C4' energy: -119.877 flat angles C4'-P-C4' energy: -115.037 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -94.607 Dist. restrs. and SS energy: 54.023 (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: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2476.774091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.774091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.980733 (E_RNA) where: Base-Base interactions energy: -1721.603 where: short stacking energy: -746.992 Base-Backbone interact. energy: -3.686 local terms energy: -759.691114 where: bonds (distance) C4'-P energy: -134.707 bonds (distance) P-C4' energy: -158.018 flat angles C4'-P-C4' energy: -162.124 flat angles P-C4'-P energy: -100.238 tors. eta vs tors. theta energy: -204.604 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -2294.617002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.617002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.476922 (E_RNA) where: Base-Base interactions energy: -1581.107 where: short stacking energy: -683.484 Base-Backbone interact. energy: -1.035 local terms energy: -718.335636 where: bonds (distance) C4'-P energy: -138.412 bonds (distance) P-C4' energy: -138.096 flat angles C4'-P-C4' energy: -151.009 flat angles P-C4'-P energy: -106.510 tors. eta vs tors. theta energy: -184.310 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -2233.136152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.136152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.017812 (E_RNA) where: Base-Base interactions energy: -1570.200 where: short stacking energy: -662.265 Base-Backbone interact. energy: -1.368 local terms energy: -670.449290 where: bonds (distance) C4'-P energy: -124.549 bonds (distance) P-C4' energy: -116.415 flat angles C4'-P-C4' energy: -151.018 flat angles P-C4'-P energy: -85.022 tors. eta vs tors. theta energy: -193.445 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -2203.831132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.831132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.492124 (E_RNA) where: Base-Base interactions energy: -1520.302 where: short stacking energy: -664.615 Base-Backbone interact. energy: -0.195 local terms energy: -700.995648 where: bonds (distance) C4'-P energy: -139.899 bonds (distance) P-C4' energy: -133.286 flat angles C4'-P-C4' energy: -142.512 flat angles P-C4'-P energy: -97.135 tors. eta vs tors. theta energy: -188.164 Dist. restrs. and SS energy: 17.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -1970.971708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.971708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.945793 (E_RNA) where: Base-Base interactions energy: -1376.060 where: short stacking energy: -584.509 Base-Backbone interact. energy: -2.349 local terms energy: -608.537037 where: bonds (distance) C4'-P energy: -115.056 bonds (distance) P-C4' energy: -107.241 flat angles C4'-P-C4' energy: -140.615 flat angles P-C4'-P energy: -87.204 tors. eta vs tors. theta energy: -158.421 Dist. restrs. and SS energy: 15.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -1934.854348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.854348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.755068 (E_RNA) where: Base-Base interactions energy: -1327.923 where: short stacking energy: -573.067 Base-Backbone interact. energy: -0.726 local terms energy: -621.105690 where: bonds (distance) C4'-P energy: -110.274 bonds (distance) P-C4' energy: -121.567 flat angles C4'-P-C4' energy: -133.024 flat angles P-C4'-P energy: -92.759 tors. eta vs tors. theta energy: -163.482 Dist. restrs. and SS energy: 14.901 (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: 3 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -1713.771483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.771483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.734298 (E_RNA) where: Base-Base interactions energy: -1195.987 where: short stacking energy: -516.504 Base-Backbone interact. energy: -4.885 local terms energy: -546.862679 where: bonds (distance) C4'-P energy: -89.607 bonds (distance) P-C4' energy: -127.910 flat angles C4'-P-C4' energy: -117.433 flat angles P-C4'-P energy: -80.558 tors. eta vs tors. theta energy: -131.354 Dist. restrs. and SS energy: 33.963 (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: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1531.704347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.704347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.168286 (E_RNA) where: Base-Base interactions energy: -1063.135 where: short stacking energy: -488.562 Base-Backbone interact. energy: -0.546 local terms energy: -516.487264 where: bonds (distance) C4'-P energy: -113.714 bonds (distance) P-C4' energy: -103.885 flat angles C4'-P-C4' energy: -121.621 flat angles P-C4'-P energy: -65.061 tors. eta vs tors. theta energy: -112.206 Dist. restrs. and SS energy: 48.464 (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: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2513.100074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.100074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.403773 (E_RNA) where: Base-Base interactions energy: -1735.320 where: short stacking energy: -751.498 Base-Backbone interact. energy: -2.389 local terms energy: -781.694783 where: bonds (distance) C4'-P energy: -155.758 bonds (distance) P-C4' energy: -152.131 flat angles C4'-P-C4' energy: -162.181 flat angles P-C4'-P energy: -105.830 tors. eta vs tors. theta energy: -205.795 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -2244.484010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.484010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.633289 (E_RNA) where: Base-Base interactions energy: -1557.364 where: short stacking energy: -652.217 Base-Backbone interact. energy: -0.777 local terms energy: -693.492501 where: bonds (distance) C4'-P energy: -124.935 bonds (distance) P-C4' energy: -144.179 flat angles C4'-P-C4' energy: -164.772 flat angles P-C4'-P energy: -78.798 tors. eta vs tors. theta energy: -180.807 Dist. restrs. and SS energy: 7.149 (S_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: 200 Temperature: 1.028571 Total energy: -2268.758070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.758070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.749123 (E_RNA) where: Base-Base interactions energy: -1576.117 where: short stacking energy: -685.940 Base-Backbone interact. energy: -2.742 local terms energy: -700.889957 where: bonds (distance) C4'-P energy: -116.052 bonds (distance) P-C4' energy: -131.537 flat angles C4'-P-C4' energy: -151.539 flat angles P-C4'-P energy: -102.665 tors. eta vs tors. theta energy: -199.097 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: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -2171.675196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.675196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.703101 (E_RNA) where: Base-Base interactions energy: -1521.760 where: short stacking energy: -653.944 Base-Backbone interact. energy: -2.017 local terms energy: -666.925773 where: bonds (distance) C4'-P energy: -136.743 bonds (distance) P-C4' energy: -113.535 flat angles C4'-P-C4' energy: -135.574 flat angles P-C4'-P energy: -88.582 tors. eta vs tors. theta energy: -192.492 Dist. restrs. and SS energy: 19.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -2049.536830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.536830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.673811 (E_RNA) where: Base-Base interactions energy: -1391.308 where: short stacking energy: -605.307 Base-Backbone interact. energy: 3.075 local terms energy: -680.440554 where: bonds (distance) C4'-P energy: -140.177 bonds (distance) P-C4' energy: -138.029 flat angles C4'-P-C4' energy: -131.598 flat angles P-C4'-P energy: -90.285 tors. eta vs tors. theta energy: -180.352 Dist. restrs. and SS energy: 19.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -1897.179190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.179190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.617057 (E_RNA) where: Base-Base interactions energy: -1313.087 where: short stacking energy: -580.106 Base-Backbone interact. energy: 0.275 local terms energy: -596.805663 where: bonds (distance) C4'-P energy: -121.767 bonds (distance) P-C4' energy: -108.770 flat angles C4'-P-C4' energy: -127.857 flat angles P-C4'-P energy: -88.882 tors. eta vs tors. theta energy: -149.530 Dist. restrs. and SS energy: 12.438 (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: 3 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -1721.240785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.240785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.683091 (E_RNA) where: Base-Base interactions energy: -1196.479 where: short stacking energy: -532.306 Base-Backbone interact. energy: -3.366 local terms energy: -546.837686 where: bonds (distance) C4'-P energy: -126.126 bonds (distance) P-C4' energy: -102.043 flat angles C4'-P-C4' energy: -115.127 flat angles P-C4'-P energy: -76.550 tors. eta vs tors. theta energy: -126.992 Dist. restrs. and SS energy: 25.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1576.487658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.487658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.103943 (E_RNA) where: Base-Base interactions energy: -1090.920 where: short stacking energy: -470.800 Base-Backbone interact. energy: -1.992 local terms energy: -539.192209 where: bonds (distance) C4'-P energy: -104.407 bonds (distance) P-C4' energy: -133.182 flat angles C4'-P-C4' energy: -127.987 flat angles P-C4'-P energy: -63.779 tors. eta vs tors. theta energy: -109.838 Dist. restrs. and SS energy: 55.616 (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: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2441.449216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.449216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.982002 (E_RNA) where: Base-Base interactions energy: -1711.625 where: short stacking energy: -761.932 Base-Backbone interact. energy: -2.736 local terms energy: -732.620766 where: bonds (distance) C4'-P energy: -131.550 bonds (distance) P-C4' energy: -145.240 flat angles C4'-P-C4' energy: -154.356 flat angles P-C4'-P energy: -101.686 tors. eta vs tors. theta energy: -199.788 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -2325.213625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.213625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.905642 (E_RNA) where: Base-Base interactions energy: -1602.323 where: short stacking energy: -711.780 Base-Backbone interact. energy: -2.086 local terms energy: -733.497153 where: bonds (distance) C4'-P energy: -143.666 bonds (distance) P-C4' energy: -145.755 flat angles C4'-P-C4' energy: -144.931 flat angles P-C4'-P energy: -104.588 tors. eta vs tors. theta energy: -194.557 Dist. restrs. and SS energy: 12.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -2251.212294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.212294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.866019 (E_RNA) where: Base-Base interactions energy: -1563.361 where: short stacking energy: -674.350 Base-Backbone interact. energy: -1.906 local terms energy: -692.599305 where: bonds (distance) C4'-P energy: -142.228 bonds (distance) P-C4' energy: -144.203 flat angles C4'-P-C4' energy: -140.628 flat angles P-C4'-P energy: -93.775 tors. eta vs tors. theta energy: -171.766 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -2217.660028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.660028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.432769 (E_RNA) where: Base-Base interactions energy: -1589.203 where: short stacking energy: -706.734 Base-Backbone interact. energy: -1.273 local terms energy: -645.956845 where: bonds (distance) C4'-P energy: -110.335 bonds (distance) P-C4' energy: -117.623 flat angles C4'-P-C4' energy: -141.636 flat angles P-C4'-P energy: -81.909 tors. eta vs tors. theta energy: -194.454 Dist. restrs. and SS energy: 18.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -1991.527867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.527867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.225708 (E_RNA) where: Base-Base interactions energy: -1361.652 where: short stacking energy: -603.847 Base-Backbone interact. energy: -0.670 local terms energy: -651.903916 where: bonds (distance) C4'-P energy: -110.815 bonds (distance) P-C4' energy: -135.036 flat angles C4'-P-C4' energy: -154.817 flat angles P-C4'-P energy: -80.508 tors. eta vs tors. theta energy: -170.727 Dist. restrs. and SS energy: 22.698 (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: 8 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -1887.127338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.127338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.165146 (E_RNA) where: Base-Base interactions energy: -1315.502 where: short stacking energy: -563.634 Base-Backbone interact. energy: -0.094 local terms energy: -590.569563 where: bonds (distance) C4'-P energy: -112.267 bonds (distance) P-C4' energy: -116.157 flat angles C4'-P-C4' energy: -132.460 flat angles P-C4'-P energy: -84.422 tors. eta vs tors. theta energy: -145.264 Dist. restrs. and SS energy: 19.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -1723.854158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.854158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.453682 (E_RNA) where: Base-Base interactions energy: -1172.550 where: short stacking energy: -482.875 Base-Backbone interact. energy: -1.032 local terms energy: -569.871558 where: bonds (distance) C4'-P energy: -103.877 bonds (distance) P-C4' energy: -122.164 flat angles C4'-P-C4' energy: -137.600 flat angles P-C4'-P energy: -61.164 tors. eta vs tors. theta energy: -145.067 Dist. restrs. and SS energy: 19.600 (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: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1473.427651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.427651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.154705 (E_RNA) where: Base-Base interactions energy: -998.170 where: short stacking energy: -419.800 Base-Backbone interact. energy: 4.378 local terms energy: -523.362596 where: bonds (distance) C4'-P energy: -122.298 bonds (distance) P-C4' energy: -107.194 flat angles C4'-P-C4' energy: -114.637 flat angles P-C4'-P energy: -69.716 tors. eta vs tors. theta energy: -109.517 Dist. restrs. and SS energy: 43.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2499.709035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.709035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.228512 (E_RNA) where: Base-Base interactions energy: -1734.738 where: short stacking energy: -768.258 Base-Backbone interact. energy: -2.384 local terms energy: -769.106538 where: bonds (distance) C4'-P energy: -143.499 bonds (distance) P-C4' energy: -161.988 flat angles C4'-P-C4' energy: -155.568 flat angles P-C4'-P energy: -98.700 tors. eta vs tors. theta energy: -209.352 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: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -2354.673248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.673248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.379396 (E_RNA) where: Base-Base interactions energy: -1631.999 where: short stacking energy: -698.131 Base-Backbone interact. energy: -2.044 local terms energy: -727.336728 where: bonds (distance) C4'-P energy: -148.942 bonds (distance) P-C4' energy: -120.793 flat angles C4'-P-C4' energy: -163.939 flat angles P-C4'-P energy: -93.970 tors. eta vs tors. theta energy: -199.692 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: 4 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -2224.118148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.118148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.176209 (E_RNA) where: Base-Base interactions energy: -1529.860 where: short stacking energy: -661.765 Base-Backbone interact. energy: -0.213 local terms energy: -699.103438 where: bonds (distance) C4'-P energy: -119.954 bonds (distance) P-C4' energy: -131.786 flat angles C4'-P-C4' energy: -151.311 flat angles P-C4'-P energy: -115.632 tors. eta vs tors. theta energy: -180.420 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -2198.313333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.313333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.639448 (E_RNA) where: Base-Base interactions energy: -1522.139 where: short stacking energy: -664.584 Base-Backbone interact. energy: -4.158 local terms energy: -695.342530 where: bonds (distance) C4'-P energy: -121.641 bonds (distance) P-C4' energy: -138.775 flat angles C4'-P-C4' energy: -151.748 flat angles P-C4'-P energy: -93.431 tors. eta vs tors. theta energy: -189.747 Dist. restrs. and SS energy: 23.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -2024.616453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.616453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.841705 (E_RNA) where: Base-Base interactions energy: -1412.857 where: short stacking energy: -596.160 Base-Backbone interact. energy: -1.827 local terms energy: -632.157864 where: bonds (distance) C4'-P energy: -126.087 bonds (distance) P-C4' energy: -116.547 flat angles C4'-P-C4' energy: -137.051 flat angles P-C4'-P energy: -80.053 tors. eta vs tors. theta energy: -172.420 Dist. restrs. and SS energy: 22.225 (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: 8 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -1872.409421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.409421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.990379 (E_RNA) where: Base-Base interactions energy: -1318.421 where: short stacking energy: -555.194 Base-Backbone interact. energy: 4.835 local terms energy: -580.404726 where: bonds (distance) C4'-P energy: -111.696 bonds (distance) P-C4' energy: -117.792 flat angles C4'-P-C4' energy: -122.738 flat angles P-C4'-P energy: -87.392 tors. eta vs tors. theta energy: -140.787 Dist. restrs. and SS energy: 21.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -1825.917714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.917714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.554315 (E_RNA) where: Base-Base interactions energy: -1266.133 where: short stacking energy: -534.279 Base-Backbone interact. energy: -3.036 local terms energy: -576.385156 where: bonds (distance) C4'-P energy: -118.707 bonds (distance) P-C4' energy: -142.645 flat angles C4'-P-C4' energy: -112.987 flat angles P-C4'-P energy: -54.775 tors. eta vs tors. theta energy: -147.272 Dist. restrs. and SS energy: 19.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1468.742715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.742715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.562032 (E_RNA) where: Base-Base interactions energy: -1020.009 where: short stacking energy: -449.174 Base-Backbone interact. energy: 1.026 local terms energy: -503.579091 where: bonds (distance) C4'-P energy: -119.641 bonds (distance) P-C4' energy: -107.577 flat angles C4'-P-C4' energy: -118.170 flat angles P-C4'-P energy: -61.604 tors. eta vs tors. theta energy: -96.588 Dist. restrs. and SS energy: 53.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2484.842291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.842291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.944823 (E_RNA) where: Base-Base interactions energy: -1730.305 where: short stacking energy: -739.014 Base-Backbone interact. energy: -2.318 local terms energy: -757.322071 where: bonds (distance) C4'-P energy: -143.179 bonds (distance) P-C4' energy: -145.660 flat angles C4'-P-C4' energy: -153.996 flat angles P-C4'-P energy: -106.421 tors. eta vs tors. theta energy: -208.066 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -2360.172383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.172383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.695417 (E_RNA) where: Base-Base interactions energy: -1644.796 where: short stacking energy: -691.964 Base-Backbone interact. energy: -2.987 local terms energy: -721.912306 where: bonds (distance) C4'-P energy: -134.761 bonds (distance) P-C4' energy: -137.550 flat angles C4'-P-C4' energy: -151.800 flat angles P-C4'-P energy: -98.043 tors. eta vs tors. theta energy: -199.758 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: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -2187.417542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.417542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.699760 (E_RNA) where: Base-Base interactions energy: -1510.911 where: short stacking energy: -652.400 Base-Backbone interact. energy: -0.858 local terms energy: -690.930639 where: bonds (distance) C4'-P energy: -129.437 bonds (distance) P-C4' energy: -144.107 flat angles C4'-P-C4' energy: -146.123 flat angles P-C4'-P energy: -96.989 tors. eta vs tors. theta energy: -174.275 Dist. restrs. and SS energy: 15.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -2178.584909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.584909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.869023 (E_RNA) where: Base-Base interactions energy: -1515.940 where: short stacking energy: -668.709 Base-Backbone interact. energy: 6.717 local terms energy: -683.645776 where: bonds (distance) C4'-P energy: -128.600 bonds (distance) P-C4' energy: -127.373 flat angles C4'-P-C4' energy: -143.682 flat angles P-C4'-P energy: -100.149 tors. eta vs tors. theta energy: -183.842 Dist. restrs. and SS energy: 14.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -2056.489864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.489864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.793914 (E_RNA) where: Base-Base interactions energy: -1408.072 where: short stacking energy: -620.969 Base-Backbone interact. energy: -0.566 local terms energy: -663.155358 where: bonds (distance) C4'-P energy: -105.068 bonds (distance) P-C4' energy: -139.128 flat angles C4'-P-C4' energy: -149.500 flat angles P-C4'-P energy: -93.768 tors. eta vs tors. theta energy: -175.691 Dist. restrs. and SS energy: 15.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -1855.107970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.107970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.159493 (E_RNA) where: Base-Base interactions energy: -1301.310 where: short stacking energy: -554.583 Base-Backbone interact. energy: 1.021 local terms energy: -576.871229 where: bonds (distance) C4'-P energy: -109.273 bonds (distance) P-C4' energy: -102.582 flat angles C4'-P-C4' energy: -133.399 flat angles P-C4'-P energy: -79.654 tors. eta vs tors. theta energy: -151.964 Dist. restrs. and SS energy: 22.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -1875.963268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.963268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.542748 (E_RNA) where: Base-Base interactions energy: -1307.010 where: short stacking energy: -570.757 Base-Backbone interact. energy: -4.664 local terms energy: -579.868464 where: bonds (distance) C4'-P energy: -108.586 bonds (distance) P-C4' energy: -108.570 flat angles C4'-P-C4' energy: -128.378 flat angles P-C4'-P energy: -82.914 tors. eta vs tors. theta energy: -151.420 Dist. restrs. and SS energy: 15.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1473.033593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.033593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.781800 (E_RNA) where: Base-Base interactions energy: -1031.399 where: short stacking energy: -433.241 Base-Backbone interact. energy: 1.538 local terms energy: -490.920579 where: bonds (distance) C4'-P energy: -91.521 bonds (distance) P-C4' energy: -109.907 flat angles C4'-P-C4' energy: -115.184 flat angles P-C4'-P energy: -67.985 tors. eta vs tors. theta energy: -106.325 Dist. restrs. and SS energy: 47.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2463.154269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.154269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.771681 (E_RNA) where: Base-Base interactions energy: -1698.092 where: short stacking energy: -734.983 Base-Backbone interact. energy: -2.574 local terms energy: -765.105905 where: bonds (distance) C4'-P energy: -140.308 bonds (distance) P-C4' energy: -149.057 flat angles C4'-P-C4' energy: -164.478 flat angles P-C4'-P energy: -108.772 tors. eta vs tors. theta energy: -202.491 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -2384.481333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.481333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.170203 (E_RNA) where: Base-Base interactions energy: -1625.053 where: short stacking energy: -712.357 Base-Backbone interact. energy: -5.065 local terms energy: -760.052705 where: bonds (distance) C4'-P energy: -136.470 bonds (distance) P-C4' energy: -145.832 flat angles C4'-P-C4' energy: -168.696 flat angles P-C4'-P energy: -108.740 tors. eta vs tors. theta energy: -200.315 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -2287.430010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.430010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.122196 (E_RNA) where: Base-Base interactions energy: -1584.539 where: short stacking energy: -708.645 Base-Backbone interact. energy: 4.668 local terms energy: -725.251408 where: bonds (distance) C4'-P energy: -120.305 bonds (distance) P-C4' energy: -139.574 flat angles C4'-P-C4' energy: -157.852 flat angles P-C4'-P energy: -111.568 tors. eta vs tors. theta energy: -195.952 Dist. restrs. and SS energy: 17.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -2119.511532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.511532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.678192 (E_RNA) where: Base-Base interactions energy: -1461.819 where: short stacking energy: -609.319 Base-Backbone interact. energy: 0.812 local terms energy: -667.670723 where: bonds (distance) C4'-P energy: -127.187 bonds (distance) P-C4' energy: -142.042 flat angles C4'-P-C4' energy: -136.629 flat angles P-C4'-P energy: -92.383 tors. eta vs tors. theta energy: -169.430 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -2003.081151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.081151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.805831 (E_RNA) where: Base-Base interactions energy: -1375.154 where: short stacking energy: -593.802 Base-Backbone interact. energy: -3.193 local terms energy: -638.458250 where: bonds (distance) C4'-P energy: -111.476 bonds (distance) P-C4' energy: -140.729 flat angles C4'-P-C4' energy: -137.487 flat angles P-C4'-P energy: -82.744 tors. eta vs tors. theta energy: -166.023 Dist. restrs. and SS energy: 13.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -1895.668597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.668597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.594511 (E_RNA) where: Base-Base interactions energy: -1306.924 where: short stacking energy: -533.668 Base-Backbone interact. energy: -0.291 local terms energy: -600.378732 where: bonds (distance) C4'-P energy: -101.091 bonds (distance) P-C4' energy: -148.146 flat angles C4'-P-C4' energy: -147.837 flat angles P-C4'-P energy: -66.726 tors. eta vs tors. theta energy: -136.578 Dist. restrs. and SS energy: 11.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -1843.672875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.672875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.453453 (E_RNA) where: Base-Base interactions energy: -1303.091 where: short stacking energy: -567.775 Base-Backbone interact. energy: 1.091 local terms energy: -566.452984 where: bonds (distance) C4'-P energy: -102.599 bonds (distance) P-C4' energy: -103.890 flat angles C4'-P-C4' energy: -132.486 flat angles P-C4'-P energy: -73.606 tors. eta vs tors. theta energy: -153.872 Dist. restrs. and SS energy: 24.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1491.409891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.409891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.307874 (E_RNA) where: Base-Base interactions energy: -1020.710 where: short stacking energy: -418.903 Base-Backbone interact. energy: 0.149 local terms energy: -508.746082 where: bonds (distance) C4'-P energy: -134.412 bonds (distance) P-C4' energy: -109.730 flat angles C4'-P-C4' energy: -93.355 flat angles P-C4'-P energy: -70.386 tors. eta vs tors. theta energy: -100.863 Dist. restrs. and SS energy: 37.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2482.763460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.763460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.970244 (E_RNA) where: Base-Base interactions energy: -1716.469 where: short stacking energy: -738.745 Base-Backbone interact. energy: -2.017 local terms energy: -767.484403 where: bonds (distance) C4'-P energy: -159.809 bonds (distance) P-C4' energy: -133.593 flat angles C4'-P-C4' energy: -163.288 flat angles P-C4'-P energy: -114.514 tors. eta vs tors. theta energy: -196.279 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: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -2351.842517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.842517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.627691 (E_RNA) where: Base-Base interactions energy: -1611.577 where: short stacking energy: -714.471 Base-Backbone interact. energy: -2.740 local terms energy: -747.310704 where: bonds (distance) C4'-P energy: -142.878 bonds (distance) P-C4' energy: -141.221 flat angles C4'-P-C4' energy: -161.807 flat angles P-C4'-P energy: -100.878 tors. eta vs tors. theta energy: -200.527 Dist. restrs. and SS energy: 9.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -2243.254889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.254889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.199263 (E_RNA) where: Base-Base interactions energy: -1520.749 where: short stacking energy: -662.551 Base-Backbone interact. energy: -1.347 local terms energy: -737.102912 where: bonds (distance) C4'-P energy: -137.056 bonds (distance) P-C4' energy: -146.872 flat angles C4'-P-C4' energy: -154.218 flat angles P-C4'-P energy: -107.842 tors. eta vs tors. theta energy: -191.115 Dist. restrs. and SS energy: 15.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -2113.633598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.633598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.968991 (E_RNA) where: Base-Base interactions energy: -1479.239 where: short stacking energy: -625.332 Base-Backbone interact. energy: -5.990 local terms energy: -646.739678 where: bonds (distance) C4'-P energy: -127.121 bonds (distance) P-C4' energy: -124.171 flat angles C4'-P-C4' energy: -140.367 flat angles P-C4'-P energy: -86.582 tors. eta vs tors. theta energy: -168.498 Dist. restrs. and SS energy: 18.335 (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: 7 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -2068.371404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.371404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.710184 (E_RNA) where: Base-Base interactions energy: -1450.270 where: short stacking energy: -627.713 Base-Backbone interact. energy: -0.950 local terms energy: -632.490144 where: bonds (distance) C4'-P energy: -115.054 bonds (distance) P-C4' energy: -125.685 flat angles C4'-P-C4' energy: -147.494 flat angles P-C4'-P energy: -80.569 tors. eta vs tors. theta energy: -163.688 Dist. restrs. and SS energy: 15.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -1891.244612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.244612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.324666 (E_RNA) where: Base-Base interactions energy: -1322.723 where: short stacking energy: -535.892 Base-Backbone interact. energy: 1.741 local terms energy: -588.342419 where: bonds (distance) C4'-P energy: -122.498 bonds (distance) P-C4' energy: -124.171 flat angles C4'-P-C4' energy: -126.854 flat angles P-C4'-P energy: -79.029 tors. eta vs tors. theta energy: -135.791 Dist. restrs. and SS energy: 18.080 (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: 8 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -1854.655803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.655803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.951097 (E_RNA) where: Base-Base interactions energy: -1295.387 where: short stacking energy: -559.767 Base-Backbone interact. energy: -1.149 local terms energy: -572.415366 where: bonds (distance) C4'-P energy: -108.952 bonds (distance) P-C4' energy: -103.693 flat angles C4'-P-C4' energy: -132.997 flat angles P-C4'-P energy: -81.487 tors. eta vs tors. theta energy: -145.287 Dist. restrs. and SS energy: 14.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1500.030229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.030229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.800095 (E_RNA) where: Base-Base interactions energy: -1039.083 where: short stacking energy: -431.196 Base-Backbone interact. energy: 1.509 local terms energy: -500.226069 where: bonds (distance) C4'-P energy: -99.276 bonds (distance) P-C4' energy: -115.224 flat angles C4'-P-C4' energy: -105.694 flat angles P-C4'-P energy: -80.867 tors. eta vs tors. theta energy: -99.165 Dist. restrs. and SS energy: 37.770 (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: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2470.882335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.882335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.844321 (E_RNA) where: Base-Base interactions energy: -1733.760 where: short stacking energy: -761.363 Base-Backbone interact. energy: -2.341 local terms energy: -739.743051 where: bonds (distance) C4'-P energy: -142.016 bonds (distance) P-C4' energy: -149.651 flat angles C4'-P-C4' energy: -162.021 flat angles P-C4'-P energy: -88.478 tors. eta vs tors. theta energy: -197.577 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -2356.676076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.676076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.909593 (E_RNA) where: Base-Base interactions energy: -1653.039 where: short stacking energy: -717.184 Base-Backbone interact. energy: -0.119 local terms energy: -714.751210 where: bonds (distance) C4'-P energy: -120.500 bonds (distance) P-C4' energy: -137.942 flat angles C4'-P-C4' energy: -161.361 flat angles P-C4'-P energy: -97.307 tors. eta vs tors. theta energy: -197.641 Dist. restrs. and SS energy: 11.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -2244.920109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.920109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.734323 (E_RNA) where: Base-Base interactions energy: -1543.485 where: short stacking energy: -682.368 Base-Backbone interact. energy: -1.191 local terms energy: -715.057759 where: bonds (distance) C4'-P energy: -155.134 bonds (distance) P-C4' energy: -134.134 flat angles C4'-P-C4' energy: -153.532 flat angles P-C4'-P energy: -80.534 tors. eta vs tors. theta energy: -191.724 Dist. restrs. and SS energy: 14.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -2156.256468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.256468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.639144 (E_RNA) where: Base-Base interactions energy: -1506.069 where: short stacking energy: -665.318 Base-Backbone interact. energy: -1.287 local terms energy: -657.282963 where: bonds (distance) C4'-P energy: -131.065 bonds (distance) P-C4' energy: -139.243 flat angles C4'-P-C4' energy: -136.788 flat angles P-C4'-P energy: -75.669 tors. eta vs tors. theta energy: -174.518 Dist. restrs. and SS energy: 8.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -2011.326097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.326097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.121276 (E_RNA) where: Base-Base interactions energy: -1381.410 where: short stacking energy: -628.736 Base-Backbone interact. energy: 1.627 local terms energy: -649.337943 where: bonds (distance) C4'-P energy: -114.275 bonds (distance) P-C4' energy: -147.830 flat angles C4'-P-C4' energy: -132.738 flat angles P-C4'-P energy: -96.291 tors. eta vs tors. theta energy: -158.203 Dist. restrs. and SS energy: 17.795 (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: 3 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -1936.603725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.603725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.368699 (E_RNA) where: Base-Base interactions energy: -1378.655 where: short stacking energy: -575.180 Base-Backbone interact. energy: 3.205 local terms energy: -577.919527 where: bonds (distance) C4'-P energy: -116.646 bonds (distance) P-C4' energy: -122.625 flat angles C4'-P-C4' energy: -108.408 flat angles P-C4'-P energy: -78.114 tors. eta vs tors. theta energy: -152.126 Dist. restrs. and SS energy: 16.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -1809.481670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.481670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.783311 (E_RNA) where: Base-Base interactions energy: -1255.823 where: short stacking energy: -514.320 Base-Backbone interact. energy: -0.915 local terms energy: -577.045212 where: bonds (distance) C4'-P energy: -107.840 bonds (distance) P-C4' energy: -129.861 flat angles C4'-P-C4' energy: -131.932 flat angles P-C4'-P energy: -76.720 tors. eta vs tors. theta energy: -130.692 Dist. restrs. and SS energy: 24.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1531.120233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.120233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.993280 (E_RNA) where: Base-Base interactions energy: -1041.662 where: short stacking energy: -437.837 Base-Backbone interact. energy: -1.182 local terms energy: -527.148747 where: bonds (distance) C4'-P energy: -92.800 bonds (distance) P-C4' energy: -129.899 flat angles C4'-P-C4' energy: -119.627 flat angles P-C4'-P energy: -61.680 tors. eta vs tors. theta energy: -123.143 Dist. restrs. and SS energy: 38.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2443.043763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.043763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.311590 (E_RNA) where: Base-Base interactions energy: -1694.180 where: short stacking energy: -739.429 Base-Backbone interact. energy: 0.431 local terms energy: -754.563107 where: bonds (distance) C4'-P energy: -147.180 bonds (distance) P-C4' energy: -146.147 flat angles C4'-P-C4' energy: -165.134 flat angles P-C4'-P energy: -112.060 tors. eta vs tors. theta energy: -184.042 Dist. restrs. and SS energy: 5.268 (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: 2 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -2378.174354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.174354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.678611 (E_RNA) where: Base-Base interactions energy: -1630.519 where: short stacking energy: -693.447 Base-Backbone interact. energy: -3.412 local terms energy: -751.747488 where: bonds (distance) C4'-P energy: -153.262 bonds (distance) P-C4' energy: -145.743 flat angles C4'-P-C4' energy: -149.070 flat angles P-C4'-P energy: -102.843 tors. eta vs tors. theta energy: -200.828 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -2245.255011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.255011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.677551 (E_RNA) where: Base-Base interactions energy: -1548.580 where: short stacking energy: -681.246 Base-Backbone interact. energy: -1.154 local terms energy: -714.944085 where: bonds (distance) C4'-P energy: -131.803 bonds (distance) P-C4' energy: -145.016 flat angles C4'-P-C4' energy: -149.106 flat angles P-C4'-P energy: -103.452 tors. eta vs tors. theta energy: -185.567 Dist. restrs. and SS energy: 19.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -2197.975517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.975517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.617539 (E_RNA) where: Base-Base interactions energy: -1503.968 where: short stacking energy: -652.699 Base-Backbone interact. energy: -5.300 local terms energy: -700.349833 where: bonds (distance) C4'-P energy: -129.299 bonds (distance) P-C4' energy: -134.816 flat angles C4'-P-C4' energy: -155.056 flat angles P-C4'-P energy: -94.910 tors. eta vs tors. theta energy: -186.269 Dist. restrs. and SS energy: 11.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -2011.688007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.688007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.905180 (E_RNA) where: Base-Base interactions energy: -1389.174 where: short stacking energy: -608.550 Base-Backbone interact. energy: -4.462 local terms energy: -636.270034 where: bonds (distance) C4'-P energy: -123.955 bonds (distance) P-C4' energy: -126.991 flat angles C4'-P-C4' energy: -138.005 flat angles P-C4'-P energy: -90.648 tors. eta vs tors. theta energy: -156.672 Dist. restrs. and SS energy: 18.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -1935.357335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.357335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.153425 (E_RNA) where: Base-Base interactions energy: -1338.896 where: short stacking energy: -565.379 Base-Backbone interact. energy: -1.018 local terms energy: -609.239210 where: bonds (distance) C4'-P energy: -114.019 bonds (distance) P-C4' energy: -131.779 flat angles C4'-P-C4' energy: -136.391 flat angles P-C4'-P energy: -85.034 tors. eta vs tors. theta energy: -142.016 Dist. restrs. and SS energy: 13.796 (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: 8 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -1755.563291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.563291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.454934 (E_RNA) where: Base-Base interactions energy: -1217.947 where: short stacking energy: -503.916 Base-Backbone interact. energy: 1.018 local terms energy: -564.525189 where: bonds (distance) C4'-P energy: -111.333 bonds (distance) P-C4' energy: -120.827 flat angles C4'-P-C4' energy: -136.332 flat angles P-C4'-P energy: -80.338 tors. eta vs tors. theta energy: -115.695 Dist. restrs. and SS energy: 25.892 (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: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1486.549640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.549640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.504149 (E_RNA) where: Base-Base interactions energy: -1054.864 where: short stacking energy: -427.174 Base-Backbone interact. energy: -0.719 local terms energy: -476.920471 where: bonds (distance) C4'-P energy: -91.566 bonds (distance) P-C4' energy: -92.166 flat angles C4'-P-C4' energy: -111.444 flat angles P-C4'-P energy: -84.585 tors. eta vs tors. theta energy: -97.160 Dist. restrs. and SS energy: 45.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2451.821569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.821569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.355159 (E_RNA) where: Base-Base interactions energy: -1701.679 where: short stacking energy: -737.095 Base-Backbone interact. energy: -2.395 local terms energy: -755.281007 where: bonds (distance) C4'-P energy: -154.290 bonds (distance) P-C4' energy: -146.938 flat angles C4'-P-C4' energy: -159.307 flat angles P-C4'-P energy: -103.639 tors. eta vs tors. theta energy: -191.107 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -2380.592061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.592061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.226178 (E_RNA) where: Base-Base interactions energy: -1665.095 where: short stacking energy: -719.735 Base-Backbone interact. energy: 6.331 local terms energy: -727.462198 where: bonds (distance) C4'-P energy: -139.570 bonds (distance) P-C4' energy: -134.757 flat angles C4'-P-C4' energy: -142.415 flat angles P-C4'-P energy: -106.507 tors. eta vs tors. theta energy: -204.213 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -2218.949193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.949193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.617488 (E_RNA) where: Base-Base interactions energy: -1550.500 where: short stacking energy: -678.735 Base-Backbone interact. energy: -1.761 local terms energy: -683.356841 where: bonds (distance) C4'-P energy: -132.637 bonds (distance) P-C4' energy: -118.586 flat angles C4'-P-C4' energy: -159.269 flat angles P-C4'-P energy: -85.730 tors. eta vs tors. theta energy: -187.136 Dist. restrs. and SS energy: 16.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -2151.741395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.741395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.314744 (E_RNA) where: Base-Base interactions energy: -1506.134 where: short stacking energy: -645.754 Base-Backbone interact. energy: -3.928 local terms energy: -651.252528 where: bonds (distance) C4'-P energy: -112.343 bonds (distance) P-C4' energy: -149.748 flat angles C4'-P-C4' energy: -136.316 flat angles P-C4'-P energy: -74.140 tors. eta vs tors. theta energy: -178.706 Dist. restrs. and SS energy: 9.573 (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: 7 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -2007.604814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.604814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.636738 (E_RNA) where: Base-Base interactions energy: -1400.127 where: short stacking energy: -610.527 Base-Backbone interact. energy: -3.909 local terms energy: -617.601131 where: bonds (distance) C4'-P energy: -114.890 bonds (distance) P-C4' energy: -111.587 flat angles C4'-P-C4' energy: -134.041 flat angles P-C4'-P energy: -90.753 tors. eta vs tors. theta energy: -166.330 Dist. restrs. and SS energy: 14.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -1944.697243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.697243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.835577 (E_RNA) where: Base-Base interactions energy: -1378.536 where: short stacking energy: -576.049 Base-Backbone interact. energy: -1.487 local terms energy: -578.811699 where: bonds (distance) C4'-P energy: -111.073 bonds (distance) P-C4' energy: -135.779 flat angles C4'-P-C4' energy: -124.926 flat angles P-C4'-P energy: -72.510 tors. eta vs tors. theta energy: -134.524 Dist. restrs. and SS energy: 14.138 (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: 8 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -1715.038813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.038813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.291145 (E_RNA) where: Base-Base interactions energy: -1202.670 where: short stacking energy: -493.293 Base-Backbone interact. energy: 1.256 local terms energy: -531.876999 where: bonds (distance) C4'-P energy: -90.464 bonds (distance) P-C4' energy: -114.626 flat angles C4'-P-C4' energy: -123.334 flat angles P-C4'-P energy: -82.577 tors. eta vs tors. theta energy: -120.876 Dist. restrs. and SS energy: 18.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1526.249088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.249088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.835516 (E_RNA) where: Base-Base interactions energy: -1050.833 where: short stacking energy: -425.500 Base-Backbone interact. energy: -0.139 local terms energy: -503.863510 where: bonds (distance) C4'-P energy: -112.935 bonds (distance) P-C4' energy: -110.549 flat angles C4'-P-C4' energy: -107.911 flat angles P-C4'-P energy: -67.097 tors. eta vs tors. theta energy: -105.372 Dist. restrs. and SS energy: 28.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2470.681556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.681556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.142480 (E_RNA) where: Base-Base interactions energy: -1733.224 where: short stacking energy: -753.541 Base-Backbone interact. energy: -2.531 local terms energy: -739.387721 where: bonds (distance) C4'-P energy: -141.821 bonds (distance) P-C4' energy: -146.301 flat angles C4'-P-C4' energy: -156.780 flat angles P-C4'-P energy: -101.043 tors. eta vs tors. theta energy: -193.442 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -2365.639395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.639395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.163883 (E_RNA) where: Base-Base interactions energy: -1650.617 where: short stacking energy: -711.023 Base-Backbone interact. energy: -2.111 local terms energy: -719.436050 where: bonds (distance) C4'-P energy: -147.612 bonds (distance) P-C4' energy: -134.879 flat angles C4'-P-C4' energy: -139.294 flat angles P-C4'-P energy: -92.157 tors. eta vs tors. theta energy: -205.494 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -2193.531355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.531355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.773860 (E_RNA) where: Base-Base interactions energy: -1536.395 where: short stacking energy: -698.374 Base-Backbone interact. energy: -2.280 local terms energy: -671.098672 where: bonds (distance) C4'-P energy: -121.580 bonds (distance) P-C4' energy: -128.664 flat angles C4'-P-C4' energy: -142.144 flat angles P-C4'-P energy: -93.527 tors. eta vs tors. theta energy: -185.185 Dist. restrs. and SS energy: 16.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -2165.535730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.535730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.828354 (E_RNA) where: Base-Base interactions energy: -1486.420 where: short stacking energy: -644.741 Base-Backbone interact. energy: -2.332 local terms energy: -688.076557 where: bonds (distance) C4'-P energy: -128.247 bonds (distance) P-C4' energy: -132.447 flat angles C4'-P-C4' energy: -153.356 flat angles P-C4'-P energy: -95.931 tors. eta vs tors. theta energy: -178.096 Dist. restrs. and SS energy: 11.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -2018.960500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.960500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.561900 (E_RNA) where: Base-Base interactions energy: -1394.333 where: short stacking energy: -590.692 Base-Backbone interact. energy: 1.607 local terms energy: -649.835821 where: bonds (distance) C4'-P energy: -122.571 bonds (distance) P-C4' energy: -114.327 flat angles C4'-P-C4' energy: -139.292 flat angles P-C4'-P energy: -98.178 tors. eta vs tors. theta energy: -175.468 Dist. restrs. and SS energy: 23.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -1981.712721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.712721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.582440 (E_RNA) where: Base-Base interactions energy: -1387.261 where: short stacking energy: -561.356 Base-Backbone interact. energy: -0.448 local terms energy: -612.873567 where: bonds (distance) C4'-P energy: -126.329 bonds (distance) P-C4' energy: -125.600 flat angles C4'-P-C4' energy: -125.877 flat angles P-C4'-P energy: -92.474 tors. eta vs tors. theta energy: -142.594 Dist. restrs. and SS energy: 18.870 (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: 8 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -1742.922797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.922797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.328596 (E_RNA) where: Base-Base interactions energy: -1215.507 where: short stacking energy: -514.281 Base-Backbone interact. energy: -2.848 local terms energy: -549.974057 where: bonds (distance) C4'-P energy: -91.675 bonds (distance) P-C4' energy: -116.147 flat angles C4'-P-C4' energy: -139.002 flat angles P-C4'-P energy: -75.144 tors. eta vs tors. theta energy: -128.005 Dist. restrs. and SS energy: 25.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1539.901511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.901511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.926521 (E_RNA) where: Base-Base interactions energy: -1077.088 where: short stacking energy: -452.954 Base-Backbone interact. energy: -3.560 local terms energy: -503.277851 where: bonds (distance) C4'-P energy: -97.047 bonds (distance) P-C4' energy: -106.561 flat angles C4'-P-C4' energy: -121.613 flat angles P-C4'-P energy: -65.850 tors. eta vs tors. theta energy: -112.207 Dist. restrs. and SS energy: 44.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2435.755162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.755162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.423617 (E_RNA) where: Base-Base interactions energy: -1705.407 where: short stacking energy: -762.681 Base-Backbone interact. energy: -3.020 local terms energy: -732.996891 where: bonds (distance) C4'-P energy: -144.454 bonds (distance) P-C4' energy: -143.631 flat angles C4'-P-C4' energy: -161.853 flat angles P-C4'-P energy: -88.071 tors. eta vs tors. theta energy: -194.988 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: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -2342.262959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.262959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.151411 (E_RNA) where: Base-Base interactions energy: -1614.475 where: short stacking energy: -670.747 Base-Backbone interact. energy: -3.793 local terms energy: -730.883795 where: bonds (distance) C4'-P energy: -136.568 bonds (distance) P-C4' energy: -149.990 flat angles C4'-P-C4' energy: -155.130 flat angles P-C4'-P energy: -101.369 tors. eta vs tors. theta energy: -187.827 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -2196.360221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.360221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.815782 (E_RNA) where: Base-Base interactions energy: -1516.902 where: short stacking energy: -673.579 Base-Backbone interact. energy: 3.235 local terms energy: -703.148269 where: bonds (distance) C4'-P energy: -137.657 bonds (distance) P-C4' energy: -130.292 flat angles C4'-P-C4' energy: -150.449 flat angles P-C4'-P energy: -95.937 tors. eta vs tors. theta energy: -188.813 Dist. restrs. and SS energy: 20.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -2142.205337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.205337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.389232 (E_RNA) where: Base-Base interactions energy: -1477.701 where: short stacking energy: -625.582 Base-Backbone interact. energy: -0.927 local terms energy: -672.760788 where: bonds (distance) C4'-P energy: -132.004 bonds (distance) P-C4' energy: -139.543 flat angles C4'-P-C4' energy: -144.014 flat angles P-C4'-P energy: -87.216 tors. eta vs tors. theta energy: -169.983 Dist. restrs. and SS energy: 9.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -2037.150960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.150960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.819538 (E_RNA) where: Base-Base interactions energy: -1411.824 where: short stacking energy: -598.931 Base-Backbone interact. energy: -2.091 local terms energy: -634.903725 where: bonds (distance) C4'-P energy: -107.914 bonds (distance) P-C4' energy: -138.463 flat angles C4'-P-C4' energy: -146.489 flat angles P-C4'-P energy: -89.605 tors. eta vs tors. theta energy: -152.433 Dist. restrs. and SS energy: 11.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -1992.844311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.844311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.750103 (E_RNA) where: Base-Base interactions energy: -1357.832 where: short stacking energy: -608.514 Base-Backbone interact. energy: -1.566 local terms energy: -645.352737 where: bonds (distance) C4'-P energy: -130.968 bonds (distance) P-C4' energy: -131.236 flat angles C4'-P-C4' energy: -132.293 flat angles P-C4'-P energy: -84.161 tors. eta vs tors. theta energy: -166.694 Dist. restrs. and SS energy: 11.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -1804.176439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.176439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.222130 (E_RNA) where: Base-Base interactions energy: -1249.539 where: short stacking energy: -547.627 Base-Backbone interact. energy: 0.269 local terms energy: -573.952251 where: bonds (distance) C4'-P energy: -123.399 bonds (distance) P-C4' energy: -125.115 flat angles C4'-P-C4' energy: -120.197 flat angles P-C4'-P energy: -73.421 tors. eta vs tors. theta energy: -131.820 Dist. restrs. and SS energy: 19.046 (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: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1502.389649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.389649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.160591 (E_RNA) where: Base-Base interactions energy: -1037.486 where: short stacking energy: -449.578 Base-Backbone interact. energy: -2.912 local terms energy: -503.763335 where: bonds (distance) C4'-P energy: -101.903 bonds (distance) P-C4' energy: -121.577 flat angles C4'-P-C4' energy: -107.731 flat angles P-C4'-P energy: -69.152 tors. eta vs tors. theta energy: -103.401 Dist. restrs. and SS energy: 41.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2438.449015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.449015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.214016 (E_RNA) where: Base-Base interactions energy: -1697.873 where: short stacking energy: -725.433 Base-Backbone interact. energy: -3.787 local terms energy: -744.554101 where: bonds (distance) C4'-P energy: -150.399 bonds (distance) P-C4' energy: -148.599 flat angles C4'-P-C4' energy: -162.669 flat angles P-C4'-P energy: -91.503 tors. eta vs tors. theta energy: -191.384 Dist. restrs. and SS energy: 7.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -2362.515473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.515473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.015249 (E_RNA) where: Base-Base interactions energy: -1600.262 where: short stacking energy: -697.600 Base-Backbone interact. energy: -2.554 local terms energy: -770.199446 where: bonds (distance) C4'-P energy: -142.437 bonds (distance) P-C4' energy: -158.316 flat angles C4'-P-C4' energy: -159.536 flat angles P-C4'-P energy: -113.388 tors. eta vs tors. theta energy: -196.523 Dist. restrs. and SS energy: 10.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -2235.846852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.846852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.949258 (E_RNA) where: Base-Base interactions energy: -1528.125 where: short stacking energy: -664.693 Base-Backbone interact. energy: 1.228 local terms energy: -727.052280 where: bonds (distance) C4'-P energy: -142.182 bonds (distance) P-C4' energy: -136.976 flat angles C4'-P-C4' energy: -163.930 flat angles P-C4'-P energy: -98.512 tors. eta vs tors. theta energy: -185.452 Dist. restrs. and SS energy: 18.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -2162.285947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.285947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.137534 (E_RNA) where: Base-Base interactions energy: -1508.278 where: short stacking energy: -648.958 Base-Backbone interact. energy: -3.443 local terms energy: -659.416453 where: bonds (distance) C4'-P energy: -111.659 bonds (distance) P-C4' energy: -138.515 flat angles C4'-P-C4' energy: -141.694 flat angles P-C4'-P energy: -92.551 tors. eta vs tors. theta energy: -174.998 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -2005.052065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.052065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.366231 (E_RNA) where: Base-Base interactions energy: -1409.811 where: short stacking energy: -601.541 Base-Backbone interact. energy: -1.949 local terms energy: -606.606154 where: bonds (distance) C4'-P energy: -125.501 bonds (distance) P-C4' energy: -104.173 flat angles C4'-P-C4' energy: -138.911 flat angles P-C4'-P energy: -84.381 tors. eta vs tors. theta energy: -153.640 Dist. restrs. and SS energy: 13.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -1944.978780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.978780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.402621 (E_RNA) where: Base-Base interactions energy: -1351.860 where: short stacking energy: -589.889 Base-Backbone interact. energy: 2.667 local terms energy: -616.209994 where: bonds (distance) C4'-P energy: -117.149 bonds (distance) P-C4' energy: -115.434 flat angles C4'-P-C4' energy: -139.100 flat angles P-C4'-P energy: -91.329 tors. eta vs tors. theta energy: -153.197 Dist. restrs. and SS energy: 20.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -1833.392184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.392184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.888432 (E_RNA) where: Base-Base interactions energy: -1236.015 where: short stacking energy: -516.488 Base-Backbone interact. energy: -1.849 local terms energy: -618.025153 where: bonds (distance) C4'-P energy: -118.550 bonds (distance) P-C4' energy: -130.892 flat angles C4'-P-C4' energy: -130.873 flat angles P-C4'-P energy: -104.900 tors. eta vs tors. theta energy: -132.809 Dist. restrs. and SS energy: 22.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1497.885637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.885637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.552869 (E_RNA) where: Base-Base interactions energy: -1024.701 where: short stacking energy: -426.182 Base-Backbone interact. energy: 0.518 local terms energy: -514.369181 where: bonds (distance) C4'-P energy: -110.435 bonds (distance) P-C4' energy: -114.622 flat angles C4'-P-C4' energy: -106.961 flat angles P-C4'-P energy: -73.738 tors. eta vs tors. theta energy: -108.613 Dist. restrs. and SS energy: 40.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2454.230185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.230185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.543619 (E_RNA) where: Base-Base interactions energy: -1680.283 where: short stacking energy: -735.306 Base-Backbone interact. energy: -3.867 local terms energy: -778.393864 where: bonds (distance) C4'-P energy: -148.948 bonds (distance) P-C4' energy: -142.055 flat angles C4'-P-C4' energy: -175.359 flat angles P-C4'-P energy: -121.562 tors. eta vs tors. theta energy: -190.470 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -2325.346735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.346735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.424266 (E_RNA) where: Base-Base interactions energy: -1619.277 where: short stacking energy: -690.332 Base-Backbone interact. energy: -4.960 local terms energy: -706.187616 where: bonds (distance) C4'-P energy: -142.041 bonds (distance) P-C4' energy: -127.636 flat angles C4'-P-C4' energy: -151.448 flat angles P-C4'-P energy: -95.686 tors. eta vs tors. theta energy: -189.377 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -2167.616247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.616247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.469784 (E_RNA) where: Base-Base interactions energy: -1500.952 where: short stacking energy: -646.699 Base-Backbone interact. energy: -2.016 local terms energy: -683.501964 where: bonds (distance) C4'-P energy: -119.138 bonds (distance) P-C4' energy: -138.516 flat angles C4'-P-C4' energy: -153.802 flat angles P-C4'-P energy: -102.341 tors. eta vs tors. theta energy: -169.705 Dist. restrs. and SS energy: 18.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -2116.018753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.018753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.136649 (E_RNA) where: Base-Base interactions energy: -1469.971 where: short stacking energy: -654.608 Base-Backbone interact. energy: 0.861 local terms energy: -659.027275 where: bonds (distance) C4'-P energy: -122.852 bonds (distance) P-C4' energy: -125.105 flat angles C4'-P-C4' energy: -135.385 flat angles P-C4'-P energy: -99.727 tors. eta vs tors. theta energy: -175.958 Dist. restrs. and SS energy: 12.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -1947.927596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.927596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.906967 (E_RNA) where: Base-Base interactions energy: -1378.658 where: short stacking energy: -568.609 Base-Backbone interact. energy: -0.216 local terms energy: -579.032969 where: bonds (distance) C4'-P energy: -103.111 bonds (distance) P-C4' energy: -131.766 flat angles C4'-P-C4' energy: -112.500 flat angles P-C4'-P energy: -84.835 tors. eta vs tors. theta energy: -146.821 Dist. restrs. and SS energy: 9.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -1937.676299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.676299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.384406 (E_RNA) where: Base-Base interactions energy: -1344.682 where: short stacking energy: -554.593 Base-Backbone interact. energy: 2.758 local terms energy: -607.460047 where: bonds (distance) C4'-P energy: -99.912 bonds (distance) P-C4' energy: -116.930 flat angles C4'-P-C4' energy: -143.764 flat angles P-C4'-P energy: -81.652 tors. eta vs tors. theta energy: -165.202 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -1795.288971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.288971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.370119 (E_RNA) where: Base-Base interactions energy: -1257.815 where: short stacking energy: -531.970 Base-Backbone interact. energy: -2.228 local terms energy: -558.326870 where: bonds (distance) C4'-P energy: -112.181 bonds (distance) P-C4' energy: -96.815 flat angles C4'-P-C4' energy: -121.902 flat angles P-C4'-P energy: -83.810 tors. eta vs tors. theta energy: -143.617 Dist. restrs. and SS energy: 23.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1425.213158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.213158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.677733 (E_RNA) where: Base-Base interactions energy: -1015.786 where: short stacking energy: -436.288 Base-Backbone interact. energy: -1.371 local terms energy: -460.521238 where: bonds (distance) C4'-P energy: -91.569 bonds (distance) P-C4' energy: -121.668 flat angles C4'-P-C4' energy: -111.698 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -96.162 Dist. restrs. and SS energy: 52.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2456.614057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.614057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.975955 (E_RNA) where: Base-Base interactions energy: -1703.976 where: short stacking energy: -751.413 Base-Backbone interact. energy: -4.315 local terms energy: -753.685104 where: bonds (distance) C4'-P energy: -139.266 bonds (distance) P-C4' energy: -149.261 flat angles C4'-P-C4' energy: -173.203 flat angles P-C4'-P energy: -101.224 tors. eta vs tors. theta energy: -190.732 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -2355.305342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.305342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.228443 (E_RNA) where: Base-Base interactions energy: -1616.792 where: short stacking energy: -697.207 Base-Backbone interact. energy: -0.516 local terms energy: -742.920629 where: bonds (distance) C4'-P energy: -148.908 bonds (distance) P-C4' energy: -131.612 flat angles C4'-P-C4' energy: -154.901 flat angles P-C4'-P energy: -111.066 tors. eta vs tors. theta energy: -196.434 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -2193.863427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.863427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.186288 (E_RNA) where: Base-Base interactions energy: -1514.852 where: short stacking energy: -641.492 Base-Backbone interact. energy: 7.729 local terms energy: -702.064014 where: bonds (distance) C4'-P energy: -143.053 bonds (distance) P-C4' energy: -142.547 flat angles C4'-P-C4' energy: -144.890 flat angles P-C4'-P energy: -104.595 tors. eta vs tors. theta energy: -166.979 Dist. restrs. and SS energy: 15.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -2128.316981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.316981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.898336 (E_RNA) where: Base-Base interactions energy: -1460.855 where: short stacking energy: -639.646 Base-Backbone interact. energy: -2.548 local terms energy: -678.495290 where: bonds (distance) C4'-P energy: -126.031 bonds (distance) P-C4' energy: -137.171 flat angles C4'-P-C4' energy: -140.922 flat angles P-C4'-P energy: -98.178 tors. eta vs tors. theta energy: -176.194 Dist. restrs. and SS energy: 13.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -2030.215983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.215983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.958774 (E_RNA) where: Base-Base interactions energy: -1408.246 where: short stacking energy: -572.315 Base-Backbone interact. energy: -3.353 local terms energy: -630.359701 where: bonds (distance) C4'-P energy: -115.328 bonds (distance) P-C4' energy: -114.111 flat angles C4'-P-C4' energy: -154.167 flat angles P-C4'-P energy: -91.817 tors. eta vs tors. theta energy: -154.938 Dist. restrs. and SS energy: 11.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -1901.704826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.704826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.825087 (E_RNA) where: Base-Base interactions energy: -1333.277 where: short stacking energy: -574.776 Base-Backbone interact. energy: -4.646 local terms energy: -577.901286 where: bonds (distance) C4'-P energy: -96.727 bonds (distance) P-C4' energy: -105.736 flat angles C4'-P-C4' energy: -146.044 flat angles P-C4'-P energy: -69.027 tors. eta vs tors. theta energy: -160.367 Dist. restrs. and SS energy: 14.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -1793.801450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.801450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.047087 (E_RNA) where: Base-Base interactions energy: -1229.721 where: short stacking energy: -526.345 Base-Backbone interact. energy: -1.128 local terms energy: -595.198094 where: bonds (distance) C4'-P energy: -105.750 bonds (distance) P-C4' energy: -138.578 flat angles C4'-P-C4' energy: -140.949 flat angles P-C4'-P energy: -65.863 tors. eta vs tors. theta energy: -144.059 Dist. restrs. and SS energy: 32.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1469.434914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.434914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.123659 (E_RNA) where: Base-Base interactions energy: -1005.983 where: short stacking energy: -420.607 Base-Backbone interact. energy: -2.615 local terms energy: -500.525067 where: bonds (distance) C4'-P energy: -114.307 bonds (distance) P-C4' energy: -132.331 flat angles C4'-P-C4' energy: -104.491 flat angles P-C4'-P energy: -57.026 tors. eta vs tors. theta energy: -92.370 Dist. restrs. and SS energy: 39.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2434.031348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.031348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.101950 (E_RNA) where: Base-Base interactions energy: -1660.681 where: short stacking energy: -726.666 Base-Backbone interact. energy: -2.554 local terms energy: -776.867154 where: bonds (distance) C4'-P energy: -149.079 bonds (distance) P-C4' energy: -150.752 flat angles C4'-P-C4' energy: -171.915 flat angles P-C4'-P energy: -101.156 tors. eta vs tors. theta energy: -203.965 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -2453.519717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.519717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.194719 (E_RNA) where: Base-Base interactions energy: -1727.617 where: short stacking energy: -751.684 Base-Backbone interact. energy: -0.633 local terms energy: -729.945207 where: bonds (distance) C4'-P energy: -148.892 bonds (distance) P-C4' energy: -132.997 flat angles C4'-P-C4' energy: -159.234 flat angles P-C4'-P energy: -95.886 tors. eta vs tors. theta energy: -192.936 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: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -2198.134566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.134566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.097655 (E_RNA) where: Base-Base interactions energy: -1539.143 where: short stacking energy: -683.263 Base-Backbone interact. energy: 14.167 local terms energy: -689.121235 where: bonds (distance) C4'-P energy: -102.088 bonds (distance) P-C4' energy: -145.007 flat angles C4'-P-C4' energy: -154.645 flat angles P-C4'-P energy: -102.456 tors. eta vs tors. theta energy: -184.926 Dist. restrs. and SS energy: 15.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -2139.541646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.541646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.613724 (E_RNA) where: Base-Base interactions energy: -1512.192 where: short stacking energy: -656.398 Base-Backbone interact. energy: 1.172 local terms energy: -639.594363 where: bonds (distance) C4'-P energy: -121.030 bonds (distance) P-C4' energy: -128.102 flat angles C4'-P-C4' energy: -134.172 flat angles P-C4'-P energy: -71.102 tors. eta vs tors. theta energy: -185.188 Dist. restrs. and SS energy: 11.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -2046.502895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.502895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.610472 (E_RNA) where: Base-Base interactions energy: -1429.391 where: short stacking energy: -587.168 Base-Backbone interact. energy: -3.614 local terms energy: -624.605745 where: bonds (distance) C4'-P energy: -108.795 bonds (distance) P-C4' energy: -137.232 flat angles C4'-P-C4' energy: -134.906 flat angles P-C4'-P energy: -87.806 tors. eta vs tors. theta energy: -155.866 Dist. restrs. and SS energy: 11.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -1906.488478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.488478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.136467 (E_RNA) where: Base-Base interactions energy: -1304.833 where: short stacking energy: -543.634 Base-Backbone interact. energy: -2.438 local terms energy: -609.865562 where: bonds (distance) C4'-P energy: -92.312 bonds (distance) P-C4' energy: -134.544 flat angles C4'-P-C4' energy: -133.648 flat angles P-C4'-P energy: -88.908 tors. eta vs tors. theta energy: -160.454 Dist. restrs. and SS energy: 10.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -1749.715228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.715228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.066867 (E_RNA) where: Base-Base interactions energy: -1239.700 where: short stacking energy: -526.300 Base-Backbone interact. energy: 0.080 local terms energy: -543.446413 where: bonds (distance) C4'-P energy: -123.251 bonds (distance) P-C4' energy: -121.055 flat angles C4'-P-C4' energy: -106.015 flat angles P-C4'-P energy: -74.375 tors. eta vs tors. theta energy: -118.750 Dist. restrs. and SS energy: 33.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1557.959877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.959877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.090689 (E_RNA) where: Base-Base interactions energy: -1080.532 where: short stacking energy: -463.223 Base-Backbone interact. energy: -3.508 local terms energy: -511.050370 where: bonds (distance) C4'-P energy: -113.238 bonds (distance) P-C4' energy: -122.845 flat angles C4'-P-C4' energy: -106.493 flat angles P-C4'-P energy: -72.443 tors. eta vs tors. theta energy: -96.032 Dist. restrs. and SS energy: 37.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2460.604097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.604097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.167751 (E_RNA) where: Base-Base interactions energy: -1702.467 where: short stacking energy: -749.797 Base-Backbone interact. energy: -1.400 local terms energy: -762.300412 where: bonds (distance) C4'-P energy: -143.396 bonds (distance) P-C4' energy: -150.923 flat angles C4'-P-C4' energy: -156.766 flat angles P-C4'-P energy: -104.421 tors. eta vs tors. theta energy: -206.795 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -2425.313418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.313418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.551842 (E_RNA) where: Base-Base interactions energy: -1720.274 where: short stacking energy: -723.091 Base-Backbone interact. energy: -1.699 local terms energy: -707.579329 where: bonds (distance) C4'-P energy: -136.173 bonds (distance) P-C4' energy: -131.025 flat angles C4'-P-C4' energy: -156.576 flat angles P-C4'-P energy: -93.307 tors. eta vs tors. theta energy: -190.498 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: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -2200.487858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.487858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.590325 (E_RNA) where: Base-Base interactions energy: -1540.913 where: short stacking energy: -668.990 Base-Backbone interact. energy: 7.253 local terms energy: -683.930304 where: bonds (distance) C4'-P energy: -128.927 bonds (distance) P-C4' energy: -133.460 flat angles C4'-P-C4' energy: -158.317 flat angles P-C4'-P energy: -90.744 tors. eta vs tors. theta energy: -172.483 Dist. restrs. and SS energy: 17.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -2131.123606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.123606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.589045 (E_RNA) where: Base-Base interactions energy: -1472.079 where: short stacking energy: -636.615 Base-Backbone interact. energy: -1.861 local terms energy: -670.649061 where: bonds (distance) C4'-P energy: -130.994 bonds (distance) P-C4' energy: -127.341 flat angles C4'-P-C4' energy: -153.549 flat angles P-C4'-P energy: -77.817 tors. eta vs tors. theta energy: -180.948 Dist. restrs. and SS energy: 13.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -2029.242646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.242646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.263046 (E_RNA) where: Base-Base interactions energy: -1401.347 where: short stacking energy: -600.405 Base-Backbone interact. energy: -3.859 local terms energy: -638.057211 where: bonds (distance) C4'-P energy: -117.895 bonds (distance) P-C4' energy: -114.376 flat angles C4'-P-C4' energy: -154.373 flat angles P-C4'-P energy: -88.167 tors. eta vs tors. theta energy: -163.246 Dist. restrs. and SS energy: 14.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -1896.817824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.817824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.155450 (E_RNA) where: Base-Base interactions energy: -1309.491 where: short stacking energy: -561.731 Base-Backbone interact. energy: -0.784 local terms energy: -601.881352 where: bonds (distance) C4'-P energy: -126.618 bonds (distance) P-C4' energy: -121.740 flat angles C4'-P-C4' energy: -134.446 flat angles P-C4'-P energy: -65.227 tors. eta vs tors. theta energy: -153.851 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: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -1791.784925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.784925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.528222 (E_RNA) where: Base-Base interactions energy: -1254.860 where: short stacking energy: -546.360 Base-Backbone interact. energy: -0.150 local terms energy: -562.518234 where: bonds (distance) C4'-P energy: -106.687 bonds (distance) P-C4' energy: -123.578 flat angles C4'-P-C4' energy: -127.318 flat angles P-C4'-P energy: -70.625 tors. eta vs tors. theta energy: -134.311 Dist. restrs. and SS energy: 25.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1528.206408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.206408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.891165 (E_RNA) where: Base-Base interactions energy: -1061.913 where: short stacking energy: -444.798 Base-Backbone interact. energy: 1.369 local terms energy: -504.346693 where: bonds (distance) C4'-P energy: -80.070 bonds (distance) P-C4' energy: -125.156 flat angles C4'-P-C4' energy: -119.351 flat angles P-C4'-P energy: -64.827 tors. eta vs tors. theta energy: -114.943 Dist. restrs. and SS energy: 36.685 (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: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2440.450964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.450964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.652269 (E_RNA) where: Base-Base interactions energy: -1689.042 where: short stacking energy: -722.379 Base-Backbone interact. energy: -2.966 local terms energy: -751.644678 where: bonds (distance) C4'-P energy: -137.024 bonds (distance) P-C4' energy: -146.910 flat angles C4'-P-C4' energy: -160.822 flat angles P-C4'-P energy: -97.677 tors. eta vs tors. theta energy: -209.212 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -2391.313859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.313859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.522585 (E_RNA) where: Base-Base interactions energy: -1677.025 where: short stacking energy: -725.698 Base-Backbone interact. energy: -4.931 local terms energy: -713.567074 where: bonds (distance) C4'-P energy: -128.636 bonds (distance) P-C4' energy: -145.479 flat angles C4'-P-C4' energy: -163.359 flat angles P-C4'-P energy: -88.559 tors. eta vs tors. theta energy: -187.534 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -2241.227169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.227169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.992168 (E_RNA) where: Base-Base interactions energy: -1557.416 where: short stacking energy: -684.087 Base-Backbone interact. energy: 8.918 local terms energy: -709.493569 where: bonds (distance) C4'-P energy: -119.796 bonds (distance) P-C4' energy: -141.428 flat angles C4'-P-C4' energy: -161.239 flat angles P-C4'-P energy: -95.358 tors. eta vs tors. theta energy: -191.674 Dist. restrs. and SS energy: 16.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -2164.703494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.703494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.884170 (E_RNA) where: Base-Base interactions energy: -1482.349 where: short stacking energy: -647.557 Base-Backbone interact. energy: -3.139 local terms energy: -688.396718 where: bonds (distance) C4'-P energy: -122.186 bonds (distance) P-C4' energy: -127.613 flat angles C4'-P-C4' energy: -146.531 flat angles P-C4'-P energy: -105.595 tors. eta vs tors. theta energy: -186.472 Dist. restrs. and SS energy: 9.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -2022.199793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.199793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.035616 (E_RNA) where: Base-Base interactions energy: -1424.910 where: short stacking energy: -618.839 Base-Backbone interact. energy: 0.908 local terms energy: -611.034367 where: bonds (distance) C4'-P energy: -109.210 bonds (distance) P-C4' energy: -122.438 flat angles C4'-P-C4' energy: -127.530 flat angles P-C4'-P energy: -85.143 tors. eta vs tors. theta energy: -166.713 Dist. restrs. and SS energy: 12.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -1925.805766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.805766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.719770 (E_RNA) where: Base-Base interactions energy: -1294.599 where: short stacking energy: -550.200 Base-Backbone interact. energy: -1.110 local terms energy: -644.010952 where: bonds (distance) C4'-P energy: -129.986 bonds (distance) P-C4' energy: -132.975 flat angles C4'-P-C4' energy: -142.894 flat angles P-C4'-P energy: -86.500 tors. eta vs tors. theta energy: -151.656 Dist. restrs. and SS energy: 13.914 (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: 8 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -1808.496810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.496810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.724646 (E_RNA) where: Base-Base interactions energy: -1264.547 where: short stacking energy: -531.438 Base-Backbone interact. energy: -0.044 local terms energy: -570.133140 where: bonds (distance) C4'-P energy: -111.412 bonds (distance) P-C4' energy: -114.461 flat angles C4'-P-C4' energy: -132.988 flat angles P-C4'-P energy: -76.694 tors. eta vs tors. theta energy: -134.578 Dist. restrs. and SS energy: 26.228 (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: 216 Temperature: 1.350000 Total energy: -1640.265529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.265529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.320199 (E_RNA) where: Base-Base interactions energy: -1135.193 where: short stacking energy: -462.975 Base-Backbone interact. energy: -4.927 local terms energy: -541.199755 where: bonds (distance) C4'-P energy: -114.983 bonds (distance) P-C4' energy: -119.512 flat angles C4'-P-C4' energy: -119.724 flat angles P-C4'-P energy: -66.279 tors. eta vs tors. theta energy: -120.703 Dist. restrs. and SS energy: 41.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2454.423841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.423841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.146972 (E_RNA) where: Base-Base interactions energy: -1708.911 where: short stacking energy: -763.649 Base-Backbone interact. energy: -4.319 local terms energy: -749.917304 where: bonds (distance) C4'-P energy: -142.116 bonds (distance) P-C4' energy: -144.990 flat angles C4'-P-C4' energy: -162.203 flat angles P-C4'-P energy: -92.640 tors. eta vs tors. theta energy: -207.968 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -2373.788905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.788905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.805549 (E_RNA) where: Base-Base interactions energy: -1656.809 where: short stacking energy: -709.321 Base-Backbone interact. energy: -2.917 local terms energy: -718.079454 where: bonds (distance) C4'-P energy: -145.954 bonds (distance) P-C4' energy: -148.257 flat angles C4'-P-C4' energy: -142.283 flat angles P-C4'-P energy: -91.794 tors. eta vs tors. theta energy: -189.792 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -2213.641325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.641325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.917002 (E_RNA) where: Base-Base interactions energy: -1542.487 where: short stacking energy: -673.129 Base-Backbone interact. energy: 5.384 local terms energy: -697.814144 where: bonds (distance) C4'-P energy: -144.688 bonds (distance) P-C4' energy: -138.218 flat angles C4'-P-C4' energy: -151.513 flat angles P-C4'-P energy: -82.450 tors. eta vs tors. theta energy: -180.946 Dist. restrs. and SS energy: 21.276 (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: 4 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -2144.570852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.570852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.369317 (E_RNA) where: Base-Base interactions energy: -1470.210 where: short stacking energy: -650.074 Base-Backbone interact. energy: -3.139 local terms energy: -685.021273 where: bonds (distance) C4'-P energy: -139.587 bonds (distance) P-C4' energy: -123.194 flat angles C4'-P-C4' energy: -138.435 flat angles P-C4'-P energy: -89.747 tors. eta vs tors. theta energy: -194.058 Dist. restrs. and SS energy: 13.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -2019.447711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.447711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.836913 (E_RNA) where: Base-Base interactions energy: -1410.486 where: short stacking energy: -593.579 Base-Backbone interact. energy: -2.764 local terms energy: -617.587605 where: bonds (distance) C4'-P energy: -121.284 bonds (distance) P-C4' energy: -107.605 flat angles C4'-P-C4' energy: -139.504 flat angles P-C4'-P energy: -93.975 tors. eta vs tors. theta energy: -155.220 Dist. restrs. and SS energy: 11.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -1942.803022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.803022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.565802 (E_RNA) where: Base-Base interactions energy: -1325.655 where: short stacking energy: -592.541 Base-Backbone interact. energy: -0.970 local terms energy: -632.941394 where: bonds (distance) C4'-P energy: -137.487 bonds (distance) P-C4' energy: -106.323 flat angles C4'-P-C4' energy: -142.186 flat angles P-C4'-P energy: -80.952 tors. eta vs tors. theta energy: -165.993 Dist. restrs. and SS energy: 16.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -1799.313796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.313796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.981362 (E_RNA) where: Base-Base interactions energy: -1248.343 where: short stacking energy: -513.066 Base-Backbone interact. energy: -1.820 local terms energy: -570.818858 where: bonds (distance) C4'-P energy: -99.078 bonds (distance) P-C4' energy: -118.574 flat angles C4'-P-C4' energy: -133.010 flat angles P-C4'-P energy: -80.943 tors. eta vs tors. theta energy: -139.214 Dist. restrs. and SS energy: 21.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1535.257103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.257103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.259832 (E_RNA) where: Base-Base interactions energy: -1089.526 where: short stacking energy: -461.947 Base-Backbone interact. energy: -2.019 local terms energy: -480.714582 where: bonds (distance) C4'-P energy: -119.437 bonds (distance) P-C4' energy: -108.435 flat angles C4'-P-C4' energy: -95.743 flat angles P-C4'-P energy: -53.697 tors. eta vs tors. theta energy: -103.403 Dist. restrs. and SS energy: 37.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2431.328279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.328279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.849428 (E_RNA) where: Base-Base interactions energy: -1646.339 where: short stacking energy: -728.017 Base-Backbone interact. energy: -1.140 local terms energy: -790.370421 where: bonds (distance) C4'-P energy: -145.745 bonds (distance) P-C4' energy: -157.092 flat angles C4'-P-C4' energy: -162.121 flat angles P-C4'-P energy: -114.257 tors. eta vs tors. theta energy: -211.155 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -2389.775376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.775376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.955761 (E_RNA) where: Base-Base interactions energy: -1654.027 where: short stacking energy: -708.441 Base-Backbone interact. energy: -5.332 local terms energy: -734.597303 where: bonds (distance) C4'-P energy: -132.604 bonds (distance) P-C4' energy: -141.999 flat angles C4'-P-C4' energy: -156.624 flat angles P-C4'-P energy: -109.992 tors. eta vs tors. theta energy: -193.378 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -2229.590329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.590329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.319750 (E_RNA) where: Base-Base interactions energy: -1542.319 where: short stacking energy: -673.625 Base-Backbone interact. energy: 3.652 local terms energy: -712.652958 where: bonds (distance) C4'-P energy: -131.401 bonds (distance) P-C4' energy: -135.693 flat angles C4'-P-C4' energy: -158.399 flat angles P-C4'-P energy: -98.645 tors. eta vs tors. theta energy: -188.515 Dist. restrs. and SS energy: 21.729 (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: 4 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -2168.285198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.285198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.862904 (E_RNA) where: Base-Base interactions energy: -1510.204 where: short stacking energy: -666.565 Base-Backbone interact. energy: 2.066 local terms energy: -671.725190 where: bonds (distance) C4'-P energy: -138.693 bonds (distance) P-C4' energy: -129.331 flat angles C4'-P-C4' energy: -137.419 flat angles P-C4'-P energy: -81.168 tors. eta vs tors. theta energy: -185.115 Dist. restrs. and SS energy: 11.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -2047.440934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.440934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.715671 (E_RNA) where: Base-Base interactions energy: -1412.565 where: short stacking energy: -601.367 Base-Backbone interact. energy: -1.157 local terms energy: -648.993292 where: bonds (distance) C4'-P energy: -131.914 bonds (distance) P-C4' energy: -141.648 flat angles C4'-P-C4' energy: -136.478 flat angles P-C4'-P energy: -84.486 tors. eta vs tors. theta energy: -154.467 Dist. restrs. and SS energy: 15.275 (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: 7 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -1937.111884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.111884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.180911 (E_RNA) where: Base-Base interactions energy: -1314.350 where: short stacking energy: -572.580 Base-Backbone interact. energy: -3.034 local terms energy: -629.796802 where: bonds (distance) C4'-P energy: -127.255 bonds (distance) P-C4' energy: -138.514 flat angles C4'-P-C4' energy: -124.088 flat angles P-C4'-P energy: -88.971 tors. eta vs tors. theta energy: -150.968 Dist. restrs. and SS energy: 10.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -1815.645159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.645159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.374573 (E_RNA) where: Base-Base interactions energy: -1282.132 where: short stacking energy: -545.323 Base-Backbone interact. energy: -3.962 local terms energy: -561.280547 where: bonds (distance) C4'-P energy: -115.996 bonds (distance) P-C4' energy: -114.167 flat angles C4'-P-C4' energy: -117.451 flat angles P-C4'-P energy: -81.466 tors. eta vs tors. theta energy: -132.201 Dist. restrs. and SS energy: 31.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1574.303676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.303676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.698536 (E_RNA) where: Base-Base interactions energy: -1097.445 where: short stacking energy: -450.310 Base-Backbone interact. energy: 0.759 local terms energy: -508.012043 where: bonds (distance) C4'-P energy: -115.705 bonds (distance) P-C4' energy: -103.845 flat angles C4'-P-C4' energy: -125.779 flat angles P-C4'-P energy: -57.849 tors. eta vs tors. theta energy: -104.833 Dist. restrs. and SS energy: 30.395 (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: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2428.189107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.189107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.280728 (E_RNA) where: Base-Base interactions energy: -1679.558 where: short stacking energy: -743.979 Base-Backbone interact. energy: -3.793 local terms energy: -750.930589 where: bonds (distance) C4'-P energy: -146.515 bonds (distance) P-C4' energy: -134.874 flat angles C4'-P-C4' energy: -154.779 flat angles P-C4'-P energy: -106.999 tors. eta vs tors. theta energy: -207.765 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -2378.637251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.637251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.375890 (E_RNA) where: Base-Base interactions energy: -1659.119 where: short stacking energy: -719.768 Base-Backbone interact. energy: -3.436 local terms energy: -720.821353 where: bonds (distance) C4'-P energy: -135.358 bonds (distance) P-C4' energy: -155.851 flat angles C4'-P-C4' energy: -155.396 flat angles P-C4'-P energy: -83.349 tors. eta vs tors. theta energy: -190.868 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: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -2233.318771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.318771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.011317 (E_RNA) where: Base-Base interactions energy: -1557.640 where: short stacking energy: -684.554 Base-Backbone interact. energy: 5.154 local terms energy: -699.526234 where: bonds (distance) C4'-P energy: -146.770 bonds (distance) P-C4' energy: -130.553 flat angles C4'-P-C4' energy: -154.375 flat angles P-C4'-P energy: -93.911 tors. eta vs tors. theta energy: -173.917 Dist. restrs. and SS energy: 18.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -2200.644174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.644174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.553116 (E_RNA) where: Base-Base interactions energy: -1502.136 where: short stacking energy: -670.446 Base-Backbone interact. energy: -0.827 local terms energy: -710.590194 where: bonds (distance) C4'-P energy: -130.242 bonds (distance) P-C4' energy: -129.718 flat angles C4'-P-C4' energy: -141.431 flat angles P-C4'-P energy: -112.891 tors. eta vs tors. theta energy: -196.308 Dist. restrs. and SS energy: 12.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -2014.904824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.904824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.698939 (E_RNA) where: Base-Base interactions energy: -1402.222 where: short stacking energy: -598.663 Base-Backbone interact. energy: -3.102 local terms energy: -626.374314 where: bonds (distance) C4'-P energy: -131.043 bonds (distance) P-C4' energy: -141.084 flat angles C4'-P-C4' energy: -128.283 flat angles P-C4'-P energy: -77.801 tors. eta vs tors. theta energy: -148.165 Dist. restrs. and SS energy: 16.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -1918.557721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.557721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.307169 (E_RNA) where: Base-Base interactions energy: -1354.229 where: short stacking energy: -555.292 Base-Backbone interact. energy: -0.619 local terms energy: -577.458672 where: bonds (distance) C4'-P energy: -123.815 bonds (distance) P-C4' energy: -90.324 flat angles C4'-P-C4' energy: -133.300 flat angles P-C4'-P energy: -72.330 tors. eta vs tors. theta energy: -157.690 Dist. restrs. and SS energy: 13.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -1838.588098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.588098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.468042 (E_RNA) where: Base-Base interactions energy: -1306.835 where: short stacking energy: -559.453 Base-Backbone interact. energy: 13.761 local terms energy: -573.394481 where: bonds (distance) C4'-P energy: -110.318 bonds (distance) P-C4' energy: -137.335 flat angles C4'-P-C4' energy: -126.550 flat angles P-C4'-P energy: -59.557 tors. eta vs tors. theta energy: -139.635 Dist. restrs. and SS energy: 27.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1609.361792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.361792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.984964 (E_RNA) where: Base-Base interactions energy: -1132.476 where: short stacking energy: -452.796 Base-Backbone interact. energy: -1.307 local terms energy: -503.201995 where: bonds (distance) C4'-P energy: -96.583 bonds (distance) P-C4' energy: -114.307 flat angles C4'-P-C4' energy: -126.087 flat angles P-C4'-P energy: -58.942 tors. eta vs tors. theta energy: -107.283 Dist. restrs. and SS energy: 27.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2440.685748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.685748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.435608 (E_RNA) where: Base-Base interactions energy: -1671.728 where: short stacking energy: -707.875 Base-Backbone interact. energy: -3.692 local terms energy: -768.015621 where: bonds (distance) C4'-P energy: -148.324 bonds (distance) P-C4' energy: -160.448 flat angles C4'-P-C4' energy: -160.126 flat angles P-C4'-P energy: -103.726 tors. eta vs tors. theta energy: -195.392 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -2388.863009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.863009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.831331 (E_RNA) where: Base-Base interactions energy: -1637.667 where: short stacking energy: -715.643 Base-Backbone interact. energy: 4.011 local terms energy: -761.175170 where: bonds (distance) C4'-P energy: -145.322 bonds (distance) P-C4' energy: -148.818 flat angles C4'-P-C4' energy: -149.630 flat angles P-C4'-P energy: -105.811 tors. eta vs tors. theta energy: -211.595 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -2262.274394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.274394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.245873 (E_RNA) where: Base-Base interactions energy: -1575.873 where: short stacking energy: -673.919 Base-Backbone interact. energy: 5.623 local terms energy: -703.995965 where: bonds (distance) C4'-P energy: -131.508 bonds (distance) P-C4' energy: -142.502 flat angles C4'-P-C4' energy: -150.101 flat angles P-C4'-P energy: -98.498 tors. eta vs tors. theta energy: -181.387 Dist. restrs. and SS energy: 11.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -2200.234544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.234544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.625113 (E_RNA) where: Base-Base interactions energy: -1543.982 where: short stacking energy: -680.879 Base-Backbone interact. energy: -3.568 local terms energy: -668.074988 where: bonds (distance) C4'-P energy: -120.231 bonds (distance) P-C4' energy: -130.081 flat angles C4'-P-C4' energy: -139.955 flat angles P-C4'-P energy: -93.316 tors. eta vs tors. theta energy: -184.492 Dist. restrs. and SS energy: 15.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -2009.003946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.003946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.454564 (E_RNA) where: Base-Base interactions energy: -1390.277 where: short stacking energy: -581.289 Base-Backbone interact. energy: -2.738 local terms energy: -625.439780 where: bonds (distance) C4'-P energy: -118.840 bonds (distance) P-C4' energy: -126.249 flat angles C4'-P-C4' energy: -139.791 flat angles P-C4'-P energy: -78.419 tors. eta vs tors. theta energy: -162.141 Dist. restrs. and SS energy: 9.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -1942.990777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.990777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.650472 (E_RNA) where: Base-Base interactions energy: -1343.901 where: short stacking energy: -551.991 Base-Backbone interact. energy: -2.836 local terms energy: -612.913783 where: bonds (distance) C4'-P energy: -131.066 bonds (distance) P-C4' energy: -115.318 flat angles C4'-P-C4' energy: -126.809 flat angles P-C4'-P energy: -85.360 tors. eta vs tors. theta energy: -154.361 Dist. restrs. and SS energy: 16.660 (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: 8 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -1841.895119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.895119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.578637 (E_RNA) where: Base-Base interactions energy: -1270.189 where: short stacking energy: -541.255 Base-Backbone interact. energy: -7.116 local terms energy: -586.274037 where: bonds (distance) C4'-P energy: -129.572 bonds (distance) P-C4' energy: -134.485 flat angles C4'-P-C4' energy: -118.242 flat angles P-C4'-P energy: -70.235 tors. eta vs tors. theta energy: -133.740 Dist. restrs. and SS energy: 21.684 (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: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1582.596103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.596103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.681420 (E_RNA) where: Base-Base interactions energy: -1091.208 where: short stacking energy: -448.635 Base-Backbone interact. energy: -0.886 local terms energy: -516.586947 where: bonds (distance) C4'-P energy: -103.989 bonds (distance) P-C4' energy: -123.833 flat angles C4'-P-C4' energy: -111.548 flat angles P-C4'-P energy: -78.299 tors. eta vs tors. theta energy: -98.918 Dist. restrs. and SS energy: 26.085 (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: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2435.742110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.742110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.556769 (E_RNA) where: Base-Base interactions energy: -1701.813 where: short stacking energy: -716.966 Base-Backbone interact. energy: 0.178 local terms energy: -740.921836 where: bonds (distance) C4'-P energy: -147.333 bonds (distance) P-C4' energy: -138.830 flat angles C4'-P-C4' energy: -162.713 flat angles P-C4'-P energy: -98.682 tors. eta vs tors. theta energy: -193.364 Dist. restrs. and SS energy: 6.815 (S_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: 221 Temperature: 0.964286 Total energy: -2390.357655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.357655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.691146 (E_RNA) where: Base-Base interactions energy: -1652.834 where: short stacking energy: -736.895 Base-Backbone interact. energy: -3.079 local terms energy: -740.778048 where: bonds (distance) C4'-P energy: -136.488 bonds (distance) P-C4' energy: -137.389 flat angles C4'-P-C4' energy: -156.054 flat angles P-C4'-P energy: -103.599 tors. eta vs tors. theta energy: -207.249 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -2244.391218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.391218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.796046 (E_RNA) where: Base-Base interactions energy: -1533.276 where: short stacking energy: -644.656 Base-Backbone interact. energy: -2.226 local terms energy: -725.293841 where: bonds (distance) C4'-P energy: -144.949 bonds (distance) P-C4' energy: -144.666 flat angles C4'-P-C4' energy: -160.340 flat angles P-C4'-P energy: -87.755 tors. eta vs tors. theta energy: -187.584 Dist. restrs. and SS energy: 16.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -2188.058633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.058633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.657008 (E_RNA) where: Base-Base interactions energy: -1492.288 where: short stacking energy: -634.535 Base-Backbone interact. energy: -2.364 local terms energy: -707.004993 where: bonds (distance) C4'-P energy: -121.635 bonds (distance) P-C4' energy: -134.150 flat angles C4'-P-C4' energy: -156.514 flat angles P-C4'-P energy: -99.450 tors. eta vs tors. theta energy: -195.256 Dist. restrs. and SS energy: 13.598 (S_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: 221 Temperature: 1.157143 Total energy: -2037.050416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.050416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.747675 (E_RNA) where: Base-Base interactions energy: -1404.461 where: short stacking energy: -601.462 Base-Backbone interact. energy: -2.333 local terms energy: -641.953271 where: bonds (distance) C4'-P energy: -123.001 bonds (distance) P-C4' energy: -127.853 flat angles C4'-P-C4' energy: -128.959 flat angles P-C4'-P energy: -90.807 tors. eta vs tors. theta energy: -171.335 Dist. restrs. and SS energy: 11.697 (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: 221 Temperature: 1.221429 Total energy: -1953.552808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.552808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.058750 (E_RNA) where: Base-Base interactions energy: -1381.482 where: short stacking energy: -557.424 Base-Backbone interact. energy: 0.421 local terms energy: -580.998339 where: bonds (distance) C4'-P energy: -101.604 bonds (distance) P-C4' energy: -124.187 flat angles C4'-P-C4' energy: -128.313 flat angles P-C4'-P energy: -81.935 tors. eta vs tors. theta energy: -144.960 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -1808.664609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.664609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.628472 (E_RNA) where: Base-Base interactions energy: -1282.392 where: short stacking energy: -531.263 Base-Backbone interact. energy: 1.455 local terms energy: -547.691565 where: bonds (distance) C4'-P energy: -133.412 bonds (distance) P-C4' energy: -98.698 flat angles C4'-P-C4' energy: -118.918 flat angles P-C4'-P energy: -65.826 tors. eta vs tors. theta energy: -130.838 Dist. restrs. and SS energy: 19.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1602.264272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.264272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.682227 (E_RNA) where: Base-Base interactions energy: -1094.505 where: short stacking energy: -473.904 Base-Backbone interact. energy: 5.428 local terms energy: -546.604603 where: bonds (distance) C4'-P energy: -92.968 bonds (distance) P-C4' energy: -121.500 flat angles C4'-P-C4' energy: -135.395 flat angles P-C4'-P energy: -73.768 tors. eta vs tors. theta energy: -122.974 Dist. restrs. and SS energy: 33.418 (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: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2480.100804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.100804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.627701 (E_RNA) where: Base-Base interactions energy: -1721.131 where: short stacking energy: -730.560 Base-Backbone interact. energy: -5.567 local terms energy: -760.929572 where: bonds (distance) C4'-P energy: -136.142 bonds (distance) P-C4' energy: -156.605 flat angles C4'-P-C4' energy: -151.291 flat angles P-C4'-P energy: -120.825 tors. eta vs tors. theta energy: -196.067 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -2382.851959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.851959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.378328 (E_RNA) where: Base-Base interactions energy: -1626.911 where: short stacking energy: -737.619 Base-Backbone interact. energy: -5.494 local terms energy: -759.972982 where: bonds (distance) C4'-P energy: -143.448 bonds (distance) P-C4' energy: -151.997 flat angles C4'-P-C4' energy: -150.941 flat angles P-C4'-P energy: -102.596 tors. eta vs tors. theta energy: -210.990 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: 6 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -2226.167052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.167052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.336979 (E_RNA) where: Base-Base interactions energy: -1549.387 where: short stacking energy: -670.121 Base-Backbone interact. energy: 0.138 local terms energy: -691.087926 where: bonds (distance) C4'-P energy: -141.516 bonds (distance) P-C4' energy: -118.105 flat angles C4'-P-C4' energy: -151.499 flat angles P-C4'-P energy: -96.090 tors. eta vs tors. theta energy: -183.878 Dist. restrs. and SS energy: 14.170 (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: 4 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -2228.289737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.289737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.109652 (E_RNA) where: Base-Base interactions energy: -1549.872 where: short stacking energy: -686.221 Base-Backbone interact. energy: 1.252 local terms energy: -691.490409 where: bonds (distance) C4'-P energy: -123.178 bonds (distance) P-C4' energy: -123.886 flat angles C4'-P-C4' energy: -142.746 flat angles P-C4'-P energy: -107.669 tors. eta vs tors. theta energy: -194.011 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: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -2074.257382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.257382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.616576 (E_RNA) where: Base-Base interactions energy: -1451.492 where: short stacking energy: -621.994 Base-Backbone interact. energy: 4.005 local terms energy: -641.130153 where: bonds (distance) C4'-P energy: -109.948 bonds (distance) P-C4' energy: -118.762 flat angles C4'-P-C4' energy: -147.404 flat angles P-C4'-P energy: -86.502 tors. eta vs tors. theta energy: -178.513 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: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -1930.130477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.130477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.234329 (E_RNA) where: Base-Base interactions energy: -1345.871 where: short stacking energy: -560.981 Base-Backbone interact. energy: 5.388 local terms energy: -598.751450 where: bonds (distance) C4'-P energy: -129.657 bonds (distance) P-C4' energy: -97.187 flat angles C4'-P-C4' energy: -124.604 flat angles P-C4'-P energy: -72.943 tors. eta vs tors. theta energy: -174.361 Dist. restrs. and SS energy: 9.104 (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: 8 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -1789.632154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.632154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.304194 (E_RNA) where: Base-Base interactions energy: -1248.366 where: short stacking energy: -524.102 Base-Backbone interact. energy: -2.359 local terms energy: -566.579609 where: bonds (distance) C4'-P energy: -124.831 bonds (distance) P-C4' energy: -115.166 flat angles C4'-P-C4' energy: -122.263 flat angles P-C4'-P energy: -79.449 tors. eta vs tors. theta energy: -124.871 Dist. restrs. and SS energy: 27.672 (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: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1626.725839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.725839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.905112 (E_RNA) where: Base-Base interactions energy: -1116.467 where: short stacking energy: -469.691 Base-Backbone interact. energy: -0.757 local terms energy: -545.681397 where: bonds (distance) C4'-P energy: -121.040 bonds (distance) P-C4' energy: -112.710 flat angles C4'-P-C4' energy: -131.009 flat angles P-C4'-P energy: -75.267 tors. eta vs tors. theta energy: -105.655 Dist. restrs. and SS energy: 36.179 (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: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2442.838052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.838052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.226500 (E_RNA) where: Base-Base interactions energy: -1704.185 where: short stacking energy: -752.980 Base-Backbone interact. energy: -2.984 local terms energy: -742.057894 where: bonds (distance) C4'-P energy: -137.535 bonds (distance) P-C4' energy: -136.968 flat angles C4'-P-C4' energy: -161.221 flat angles P-C4'-P energy: -109.553 tors. eta vs tors. theta energy: -196.781 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -2349.178729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.178729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.290118 (E_RNA) where: Base-Base interactions energy: -1637.569 where: short stacking energy: -698.384 Base-Backbone interact. energy: -2.635 local terms energy: -718.086076 where: bonds (distance) C4'-P energy: -141.981 bonds (distance) P-C4' energy: -130.626 flat angles C4'-P-C4' energy: -150.636 flat angles P-C4'-P energy: -102.617 tors. eta vs tors. theta energy: -192.227 Dist. restrs. and SS energy: 9.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -2292.202230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.202230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.560527 (E_RNA) where: Base-Base interactions energy: -1597.346 where: short stacking energy: -673.187 Base-Backbone interact. energy: 4.471 local terms energy: -716.685257 where: bonds (distance) C4'-P energy: -137.108 bonds (distance) P-C4' energy: -137.919 flat angles C4'-P-C4' energy: -154.175 flat angles P-C4'-P energy: -101.636 tors. eta vs tors. theta energy: -185.849 Dist. restrs. and SS energy: 17.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -2133.654684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.654684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.012242 (E_RNA) where: Base-Base interactions energy: -1458.837 where: short stacking energy: -622.105 Base-Backbone interact. energy: -4.245 local terms energy: -679.930471 where: bonds (distance) C4'-P energy: -143.320 bonds (distance) P-C4' energy: -142.041 flat angles C4'-P-C4' energy: -129.261 flat angles P-C4'-P energy: -87.680 tors. eta vs tors. theta energy: -177.629 Dist. restrs. and SS energy: 9.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -2138.136847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.136847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.907622 (E_RNA) where: Base-Base interactions energy: -1482.199 where: short stacking energy: -637.340 Base-Backbone interact. energy: -2.565 local terms energy: -664.143721 where: bonds (distance) C4'-P energy: -120.188 bonds (distance) P-C4' energy: -133.930 flat angles C4'-P-C4' energy: -146.176 flat angles P-C4'-P energy: -82.453 tors. eta vs tors. theta energy: -181.397 Dist. restrs. and SS energy: 10.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -1985.561232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.561232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.870665 (E_RNA) where: Base-Base interactions energy: -1371.222 where: short stacking energy: -571.578 Base-Backbone interact. energy: -2.470 local terms energy: -625.178465 where: bonds (distance) C4'-P energy: -114.824 bonds (distance) P-C4' energy: -127.202 flat angles C4'-P-C4' energy: -133.733 flat angles P-C4'-P energy: -82.726 tors. eta vs tors. theta energy: -166.694 Dist. restrs. and SS energy: 13.309 (S_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: 223 Temperature: 1.285714 Total energy: -1807.940151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.940151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.441075 (E_RNA) where: Base-Base interactions energy: -1290.992 where: short stacking energy: -550.609 Base-Backbone interact. energy: 0.518 local terms energy: -539.967260 where: bonds (distance) C4'-P energy: -115.770 bonds (distance) P-C4' energy: -94.596 flat angles C4'-P-C4' energy: -128.373 flat angles P-C4'-P energy: -72.566 tors. eta vs tors. theta energy: -128.662 Dist. restrs. and SS energy: 22.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1628.344054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.344054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.448460 (E_RNA) where: Base-Base interactions energy: -1125.704 where: short stacking energy: -469.294 Base-Backbone interact. energy: -0.453 local terms energy: -528.291489 where: bonds (distance) C4'-P energy: -107.053 bonds (distance) P-C4' energy: -115.000 flat angles C4'-P-C4' energy: -108.606 flat angles P-C4'-P energy: -69.656 tors. eta vs tors. theta energy: -127.977 Dist. restrs. and SS energy: 26.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2461.964330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.964330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.288442 (E_RNA) where: Base-Base interactions energy: -1710.109 where: short stacking energy: -743.735 Base-Backbone interact. energy: -4.463 local terms energy: -751.716340 where: bonds (distance) C4'-P energy: -137.675 bonds (distance) P-C4' energy: -161.196 flat angles C4'-P-C4' energy: -157.316 flat angles P-C4'-P energy: -93.448 tors. eta vs tors. theta energy: -202.082 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -2421.507332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.507332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.107288 (E_RNA) where: Base-Base interactions energy: -1655.652 where: short stacking energy: -725.194 Base-Backbone interact. energy: -2.832 local terms energy: -769.622830 where: bonds (distance) C4'-P energy: -157.255 bonds (distance) P-C4' energy: -142.040 flat angles C4'-P-C4' energy: -166.365 flat angles P-C4'-P energy: -108.963 tors. eta vs tors. theta energy: -195.000 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -2249.637721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.637721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.178127 (E_RNA) where: Base-Base interactions energy: -1557.645 where: short stacking energy: -658.647 Base-Backbone interact. energy: 4.772 local terms energy: -709.305026 where: bonds (distance) C4'-P energy: -133.633 bonds (distance) P-C4' energy: -141.654 flat angles C4'-P-C4' energy: -150.790 flat angles P-C4'-P energy: -94.676 tors. eta vs tors. theta energy: -188.552 Dist. restrs. and SS energy: 12.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -2160.851888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.851888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.342718 (E_RNA) where: Base-Base interactions energy: -1508.460 where: short stacking energy: -656.323 Base-Backbone interact. energy: -1.689 local terms energy: -660.193445 where: bonds (distance) C4'-P energy: -113.566 bonds (distance) P-C4' energy: -134.850 flat angles C4'-P-C4' energy: -142.120 flat angles P-C4'-P energy: -96.035 tors. eta vs tors. theta energy: -173.622 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -2103.365583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.365583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.557963 (E_RNA) where: Base-Base interactions energy: -1453.811 where: short stacking energy: -621.161 Base-Backbone interact. energy: -2.116 local terms energy: -659.631253 where: bonds (distance) C4'-P energy: -125.982 bonds (distance) P-C4' energy: -116.760 flat angles C4'-P-C4' energy: -148.473 flat angles P-C4'-P energy: -91.800 tors. eta vs tors. theta energy: -176.615 Dist. restrs. and SS energy: 12.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -1961.724071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.724071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.981736 (E_RNA) where: Base-Base interactions energy: -1344.583 where: short stacking energy: -542.497 Base-Backbone interact. energy: -3.416 local terms energy: -624.982656 where: bonds (distance) C4'-P energy: -124.211 bonds (distance) P-C4' energy: -124.993 flat angles C4'-P-C4' energy: -140.259 flat angles P-C4'-P energy: -75.544 tors. eta vs tors. theta energy: -159.975 Dist. restrs. and SS energy: 11.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -1798.034578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.034578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.823757 (E_RNA) where: Base-Base interactions energy: -1263.817 where: short stacking energy: -535.992 Base-Backbone interact. energy: -1.167 local terms energy: -555.840484 where: bonds (distance) C4'-P energy: -101.019 bonds (distance) P-C4' energy: -108.852 flat angles C4'-P-C4' energy: -139.007 flat angles P-C4'-P energy: -72.375 tors. eta vs tors. theta energy: -134.588 Dist. restrs. and SS energy: 22.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1671.937808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.937808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.140035 (E_RNA) where: Base-Base interactions energy: -1184.642 where: short stacking energy: -495.200 Base-Backbone interact. energy: 8.291 local terms energy: -521.788878 where: bonds (distance) C4'-P energy: -110.561 bonds (distance) P-C4' energy: -102.345 flat angles C4'-P-C4' energy: -112.305 flat angles P-C4'-P energy: -73.350 tors. eta vs tors. theta energy: -123.227 Dist. restrs. and SS energy: 26.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2481.723052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.723052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.034162 (E_RNA) where: Base-Base interactions energy: -1715.637 where: short stacking energy: -732.517 Base-Backbone interact. energy: -1.082 local terms energy: -769.315111 where: bonds (distance) C4'-P energy: -135.836 bonds (distance) P-C4' energy: -149.035 flat angles C4'-P-C4' energy: -172.786 flat angles P-C4'-P energy: -112.348 tors. eta vs tors. theta energy: -199.309 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -2408.543044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.543044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.906113 (E_RNA) where: Base-Base interactions energy: -1637.778 where: short stacking energy: -698.232 Base-Backbone interact. energy: 0.340 local terms energy: -775.468421 where: bonds (distance) C4'-P energy: -146.470 bonds (distance) P-C4' energy: -139.703 flat angles C4'-P-C4' energy: -162.887 flat angles P-C4'-P energy: -112.468 tors. eta vs tors. theta energy: -213.941 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -2255.040545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.040545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.616373 (E_RNA) where: Base-Base interactions energy: -1570.764 where: short stacking energy: -656.818 Base-Backbone interact. energy: 3.361 local terms energy: -700.213694 where: bonds (distance) C4'-P energy: -134.515 bonds (distance) P-C4' energy: -137.436 flat angles C4'-P-C4' energy: -154.098 flat angles P-C4'-P energy: -79.833 tors. eta vs tors. theta energy: -194.332 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: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -2135.286021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.286021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.921272 (E_RNA) where: Base-Base interactions energy: -1504.254 where: short stacking energy: -658.325 Base-Backbone interact. energy: -2.885 local terms energy: -639.781720 where: bonds (distance) C4'-P energy: -122.014 bonds (distance) P-C4' energy: -120.876 flat angles C4'-P-C4' energy: -133.368 flat angles P-C4'-P energy: -82.619 tors. eta vs tors. theta energy: -180.904 Dist. restrs. and SS energy: 11.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -2031.924226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.924226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.471698 (E_RNA) where: Base-Base interactions energy: -1387.814 where: short stacking energy: -600.157 Base-Backbone interact. energy: 0.242 local terms energy: -660.899208 where: bonds (distance) C4'-P energy: -131.044 bonds (distance) P-C4' energy: -116.823 flat angles C4'-P-C4' energy: -143.065 flat angles P-C4'-P energy: -96.437 tors. eta vs tors. theta energy: -173.530 Dist. restrs. and SS energy: 16.547 (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: 3 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -1979.575389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.575389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.151771 (E_RNA) where: Base-Base interactions energy: -1394.081 where: short stacking energy: -587.450 Base-Backbone interact. energy: -3.743 local terms energy: -595.328634 where: bonds (distance) C4'-P energy: -125.979 bonds (distance) P-C4' energy: -110.977 flat angles C4'-P-C4' energy: -122.026 flat angles P-C4'-P energy: -75.394 tors. eta vs tors. theta energy: -160.954 Dist. restrs. and SS energy: 13.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -1744.291951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.291951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.911417 (E_RNA) where: Base-Base interactions energy: -1227.807 where: short stacking energy: -505.095 Base-Backbone interact. energy: -3.223 local terms energy: -537.881854 where: bonds (distance) C4'-P energy: -119.442 bonds (distance) P-C4' energy: -99.663 flat angles C4'-P-C4' energy: -112.314 flat angles P-C4'-P energy: -78.914 tors. eta vs tors. theta energy: -127.549 Dist. restrs. and SS energy: 24.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1631.785029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.785029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.108854 (E_RNA) where: Base-Base interactions energy: -1146.158 where: short stacking energy: -476.472 Base-Backbone interact. energy: -1.111 local terms energy: -513.840107 where: bonds (distance) C4'-P energy: -99.675 bonds (distance) P-C4' energy: -113.274 flat angles C4'-P-C4' energy: -107.879 flat angles P-C4'-P energy: -71.873 tors. eta vs tors. theta energy: -121.139 Dist. restrs. and SS energy: 29.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2503.084425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.084425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.069700 (E_RNA) where: Base-Base interactions energy: -1721.399 where: short stacking energy: -723.573 Base-Backbone interact. energy: 0.483 local terms energy: -786.153771 where: bonds (distance) C4'-P energy: -138.210 bonds (distance) P-C4' energy: -164.347 flat angles C4'-P-C4' energy: -161.385 flat angles P-C4'-P energy: -122.938 tors. eta vs tors. theta energy: -199.273 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: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -2382.153659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.153659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.534269 (E_RNA) where: Base-Base interactions energy: -1639.593 where: short stacking energy: -693.647 Base-Backbone interact. energy: -2.706 local terms energy: -746.234831 where: bonds (distance) C4'-P energy: -143.714 bonds (distance) P-C4' energy: -157.684 flat angles C4'-P-C4' energy: -164.157 flat angles P-C4'-P energy: -80.741 tors. eta vs tors. theta energy: -199.938 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -2250.498915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.498915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.401186 (E_RNA) where: Base-Base interactions energy: -1577.217 where: short stacking energy: -679.358 Base-Backbone interact. energy: 4.493 local terms energy: -691.677408 where: bonds (distance) C4'-P energy: -148.333 bonds (distance) P-C4' energy: -123.922 flat angles C4'-P-C4' energy: -142.510 flat angles P-C4'-P energy: -98.216 tors. eta vs tors. theta energy: -178.697 Dist. restrs. and SS energy: 13.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -2156.325877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.325877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.995641 (E_RNA) where: Base-Base interactions energy: -1531.805 where: short stacking energy: -664.225 Base-Backbone interact. energy: 0.821 local terms energy: -634.010734 where: bonds (distance) C4'-P energy: -129.716 bonds (distance) P-C4' energy: -118.302 flat angles C4'-P-C4' energy: -133.165 flat angles P-C4'-P energy: -81.725 tors. eta vs tors. theta energy: -171.102 Dist. restrs. and SS energy: 8.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -2105.698719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.698719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.204029 (E_RNA) where: Base-Base interactions energy: -1441.666 where: short stacking energy: -612.709 Base-Backbone interact. energy: -2.293 local terms energy: -673.245218 where: bonds (distance) C4'-P energy: -113.324 bonds (distance) P-C4' energy: -119.934 flat angles C4'-P-C4' energy: -158.596 flat angles P-C4'-P energy: -93.125 tors. eta vs tors. theta energy: -188.266 Dist. restrs. and SS energy: 11.505 (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: 3 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -1925.575994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.575994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.176091 (E_RNA) where: Base-Base interactions energy: -1363.888 where: short stacking energy: -578.064 Base-Backbone interact. energy: -1.250 local terms energy: -570.037927 where: bonds (distance) C4'-P energy: -103.287 bonds (distance) P-C4' energy: -125.173 flat angles C4'-P-C4' energy: -118.468 flat angles P-C4'-P energy: -66.737 tors. eta vs tors. theta energy: -156.374 Dist. restrs. and SS energy: 9.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -1741.631950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.631950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.816952 (E_RNA) where: Base-Base interactions energy: -1241.306 where: short stacking energy: -529.257 Base-Backbone interact. energy: 6.555 local terms energy: -538.065778 where: bonds (distance) C4'-P energy: -96.040 bonds (distance) P-C4' energy: -99.904 flat angles C4'-P-C4' energy: -126.953 flat angles P-C4'-P energy: -86.660 tors. eta vs tors. theta energy: -128.509 Dist. restrs. and SS energy: 31.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1655.958470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.958470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.602823 (E_RNA) where: Base-Base interactions energy: -1115.493 where: short stacking energy: -463.092 Base-Backbone interact. energy: -0.842 local terms energy: -573.267854 where: bonds (distance) C4'-P energy: -118.593 bonds (distance) P-C4' energy: -112.274 flat angles C4'-P-C4' energy: -133.946 flat angles P-C4'-P energy: -90.702 tors. eta vs tors. theta energy: -117.753 Dist. restrs. and SS energy: 33.644 (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: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2458.726346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.726346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.339642 (E_RNA) where: Base-Base interactions energy: -1687.225 where: short stacking energy: -746.551 Base-Backbone interact. energy: 3.915 local terms energy: -781.029635 where: bonds (distance) C4'-P energy: -153.648 bonds (distance) P-C4' energy: -149.375 flat angles C4'-P-C4' energy: -160.737 flat angles P-C4'-P energy: -112.981 tors. eta vs tors. theta energy: -204.289 Dist. restrs. and SS energy: 5.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -2383.005624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.005624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.379334 (E_RNA) where: Base-Base interactions energy: -1631.687 where: short stacking energy: -706.307 Base-Backbone interact. energy: -1.677 local terms energy: -755.015620 where: bonds (distance) C4'-P energy: -142.643 bonds (distance) P-C4' energy: -140.644 flat angles C4'-P-C4' energy: -166.980 flat angles P-C4'-P energy: -99.659 tors. eta vs tors. theta energy: -205.091 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -2249.700614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.700614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.375355 (E_RNA) where: Base-Base interactions energy: -1562.886 where: short stacking energy: -665.567 Base-Backbone interact. energy: 3.549 local terms energy: -703.038923 where: bonds (distance) C4'-P energy: -150.530 bonds (distance) P-C4' energy: -139.103 flat angles C4'-P-C4' energy: -142.291 flat angles P-C4'-P energy: -92.661 tors. eta vs tors. theta energy: -178.454 Dist. restrs. and SS energy: 12.675 (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: 4 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -2190.447015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.447015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.575366 (E_RNA) where: Base-Base interactions energy: -1502.312 where: short stacking energy: -678.567 Base-Backbone interact. energy: -4.237 local terms energy: -699.025825 where: bonds (distance) C4'-P energy: -131.283 bonds (distance) P-C4' energy: -130.123 flat angles C4'-P-C4' energy: -136.794 flat angles P-C4'-P energy: -101.195 tors. eta vs tors. theta energy: -199.631 Dist. restrs. and SS energy: 15.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -2034.266515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.266515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.492588 (E_RNA) where: Base-Base interactions energy: -1404.674 where: short stacking energy: -607.333 Base-Backbone interact. energy: -3.068 local terms energy: -636.749744 where: bonds (distance) C4'-P energy: -109.403 bonds (distance) P-C4' energy: -111.143 flat angles C4'-P-C4' energy: -165.116 flat angles P-C4'-P energy: -73.564 tors. eta vs tors. theta energy: -177.524 Dist. restrs. and SS energy: 10.226 (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: 3 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -1909.273955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.273955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.487937 (E_RNA) where: Base-Base interactions energy: -1362.507 where: short stacking energy: -576.458 Base-Backbone interact. energy: -1.959 local terms energy: -560.022275 where: bonds (distance) C4'-P energy: -106.932 bonds (distance) P-C4' energy: -113.102 flat angles C4'-P-C4' energy: -119.958 flat angles P-C4'-P energy: -73.872 tors. eta vs tors. theta energy: -146.158 Dist. restrs. and SS energy: 15.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -1814.508391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.508391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.116065 (E_RNA) where: Base-Base interactions energy: -1293.979 where: short stacking energy: -555.235 Base-Backbone interact. energy: -4.011 local terms energy: -539.126344 where: bonds (distance) C4'-P energy: -96.935 bonds (distance) P-C4' energy: -101.719 flat angles C4'-P-C4' energy: -129.820 flat angles P-C4'-P energy: -69.540 tors. eta vs tors. theta energy: -141.113 Dist. restrs. and SS energy: 22.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1597.791478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.791478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.666626 (E_RNA) where: Base-Base interactions energy: -1144.373 where: short stacking energy: -495.881 Base-Backbone interact. energy: -3.127 local terms energy: -483.166314 where: bonds (distance) C4'-P energy: -109.259 bonds (distance) P-C4' energy: -117.611 flat angles C4'-P-C4' energy: -85.641 flat angles P-C4'-P energy: -66.861 tors. eta vs tors. theta energy: -103.795 Dist. restrs. and SS energy: 32.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2470.879630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.879630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.600945 (E_RNA) where: Base-Base interactions energy: -1731.292 where: short stacking energy: -749.132 Base-Backbone interact. energy: -3.848 local terms energy: -738.461366 where: bonds (distance) C4'-P energy: -124.126 bonds (distance) P-C4' energy: -142.815 flat angles C4'-P-C4' energy: -161.295 flat angles P-C4'-P energy: -115.719 tors. eta vs tors. theta energy: -194.507 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -2387.826956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.826956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.719442 (E_RNA) where: Base-Base interactions energy: -1650.961 where: short stacking energy: -725.363 Base-Backbone interact. energy: -3.712 local terms energy: -740.046623 where: bonds (distance) C4'-P energy: -127.073 bonds (distance) P-C4' energy: -160.670 flat angles C4'-P-C4' energy: -150.126 flat angles P-C4'-P energy: -104.663 tors. eta vs tors. theta energy: -197.514 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: 6 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -2283.969681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.969681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.550181 (E_RNA) where: Base-Base interactions energy: -1573.450 where: short stacking energy: -669.588 Base-Backbone interact. energy: 7.465 local terms energy: -728.565601 where: bonds (distance) C4'-P energy: -130.777 bonds (distance) P-C4' energy: -152.844 flat angles C4'-P-C4' energy: -160.605 flat angles P-C4'-P energy: -104.180 tors. eta vs tors. theta energy: -180.160 Dist. restrs. and SS energy: 10.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -2162.427563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.427563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.251744 (E_RNA) where: Base-Base interactions energy: -1494.673 where: short stacking energy: -614.475 Base-Backbone interact. energy: 1.593 local terms energy: -678.171682 where: bonds (distance) C4'-P energy: -134.257 bonds (distance) P-C4' energy: -139.225 flat angles C4'-P-C4' energy: -139.156 flat angles P-C4'-P energy: -84.266 tors. eta vs tors. theta energy: -181.266 Dist. restrs. and SS energy: 8.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -2147.228276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.228276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.791342 (E_RNA) where: Base-Base interactions energy: -1465.578 where: short stacking energy: -639.610 Base-Backbone interact. energy: -1.326 local terms energy: -693.887167 where: bonds (distance) C4'-P energy: -130.862 bonds (distance) P-C4' energy: -128.666 flat angles C4'-P-C4' energy: -155.173 flat angles P-C4'-P energy: -95.415 tors. eta vs tors. theta energy: -183.773 Dist. restrs. and SS energy: 13.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -1956.305880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.305880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.493672 (E_RNA) where: Base-Base interactions energy: -1382.375 where: short stacking energy: -572.668 Base-Backbone interact. energy: 1.003 local terms energy: -597.121663 where: bonds (distance) C4'-P energy: -129.249 bonds (distance) P-C4' energy: -111.084 flat angles C4'-P-C4' energy: -136.173 flat angles P-C4'-P energy: -68.973 tors. eta vs tors. theta energy: -151.643 Dist. restrs. and SS energy: 22.188 (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: 8 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -1739.023655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.023655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.580925 (E_RNA) where: Base-Base interactions energy: -1206.751 where: short stacking energy: -493.620 Base-Backbone interact. energy: -5.215 local terms energy: -547.614445 where: bonds (distance) C4'-P energy: -110.105 bonds (distance) P-C4' energy: -123.494 flat angles C4'-P-C4' energy: -119.769 flat angles P-C4'-P energy: -78.514 tors. eta vs tors. theta energy: -115.732 Dist. restrs. and SS energy: 20.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1685.283247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.283247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.453277 (E_RNA) where: Base-Base interactions energy: -1191.041 where: short stacking energy: -488.172 Base-Backbone interact. energy: -0.405 local terms energy: -519.007071 where: bonds (distance) C4'-P energy: -107.936 bonds (distance) P-C4' energy: -116.770 flat angles C4'-P-C4' energy: -105.254 flat angles P-C4'-P energy: -80.966 tors. eta vs tors. theta energy: -108.080 Dist. restrs. and SS energy: 25.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2477.895641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.895641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.153500 (E_RNA) where: Base-Base interactions energy: -1715.487 where: short stacking energy: -745.338 Base-Backbone interact. energy: -0.578 local terms energy: -766.087855 where: bonds (distance) C4'-P energy: -156.800 bonds (distance) P-C4' energy: -147.839 flat angles C4'-P-C4' energy: -160.099 flat angles P-C4'-P energy: -109.180 tors. eta vs tors. theta energy: -192.169 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: 2 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -2353.091228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.091228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.618108 (E_RNA) where: Base-Base interactions energy: -1599.553 where: short stacking energy: -690.305 Base-Backbone interact. energy: -1.972 local terms energy: -758.093227 where: bonds (distance) C4'-P energy: -154.828 bonds (distance) P-C4' energy: -142.061 flat angles C4'-P-C4' energy: -151.789 flat angles P-C4'-P energy: -114.440 tors. eta vs tors. theta energy: -194.975 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: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -2295.870784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.870784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.983625 (E_RNA) where: Base-Base interactions energy: -1594.299 where: short stacking energy: -680.264 Base-Backbone interact. energy: 8.785 local terms energy: -721.470553 where: bonds (distance) C4'-P energy: -136.063 bonds (distance) P-C4' energy: -133.485 flat angles C4'-P-C4' energy: -167.916 flat angles P-C4'-P energy: -103.223 tors. eta vs tors. theta energy: -180.784 Dist. restrs. and SS energy: 11.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -2133.386241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.386241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.565004 (E_RNA) where: Base-Base interactions energy: -1483.910 where: short stacking energy: -621.664 Base-Backbone interact. energy: 0.131 local terms energy: -658.785556 where: bonds (distance) C4'-P energy: -137.195 bonds (distance) P-C4' energy: -120.373 flat angles C4'-P-C4' energy: -134.149 flat angles P-C4'-P energy: -93.775 tors. eta vs tors. theta energy: -173.294 Dist. restrs. and SS energy: 9.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -2042.619928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.619928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.568091 (E_RNA) where: Base-Base interactions energy: -1439.902 where: short stacking energy: -621.390 Base-Backbone interact. energy: -0.025 local terms energy: -613.641205 where: bonds (distance) C4'-P energy: -109.945 bonds (distance) P-C4' energy: -115.780 flat angles C4'-P-C4' energy: -130.209 flat angles P-C4'-P energy: -92.647 tors. eta vs tors. theta energy: -165.061 Dist. restrs. and SS energy: 10.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -1903.446149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.446149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.071060 (E_RNA) where: Base-Base interactions energy: -1348.364 where: short stacking energy: -581.912 Base-Backbone interact. energy: -0.635 local terms energy: -570.071682 where: bonds (distance) C4'-P energy: -102.079 bonds (distance) P-C4' energy: -102.293 flat angles C4'-P-C4' energy: -130.588 flat angles P-C4'-P energy: -87.423 tors. eta vs tors. theta energy: -147.689 Dist. restrs. and SS energy: 15.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -1760.459958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.459958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.203431 (E_RNA) where: Base-Base interactions energy: -1207.678 where: short stacking energy: -525.970 Base-Backbone interact. energy: 1.116 local terms energy: -581.642213 where: bonds (distance) C4'-P energy: -111.747 bonds (distance) P-C4' energy: -106.623 flat angles C4'-P-C4' energy: -147.307 flat angles P-C4'-P energy: -78.566 tors. eta vs tors. theta energy: -137.399 Dist. restrs. and SS energy: 27.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1762.049834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.049834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.326821 (E_RNA) where: Base-Base interactions energy: -1219.581 where: short stacking energy: -522.713 Base-Backbone interact. energy: -2.851 local terms energy: -561.894550 where: bonds (distance) C4'-P energy: -116.486 bonds (distance) P-C4' energy: -130.004 flat angles C4'-P-C4' energy: -126.204 flat angles P-C4'-P energy: -68.696 tors. eta vs tors. theta energy: -120.504 Dist. restrs. and SS energy: 22.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2514.415170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.415170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.691768 (E_RNA) where: Base-Base interactions energy: -1752.184 where: short stacking energy: -748.471 Base-Backbone interact. energy: -3.890 local terms energy: -763.618108 where: bonds (distance) C4'-P energy: -139.716 bonds (distance) P-C4' energy: -147.911 flat angles C4'-P-C4' energy: -166.052 flat angles P-C4'-P energy: -101.344 tors. eta vs tors. theta energy: -208.595 Dist. restrs. and SS energy: 5.277 (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: 2 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -2382.280653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.280653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.197302 (E_RNA) where: Base-Base interactions energy: -1658.243 where: short stacking energy: -731.753 Base-Backbone interact. energy: -2.354 local terms energy: -728.600216 where: bonds (distance) C4'-P energy: -146.317 bonds (distance) P-C4' energy: -136.131 flat angles C4'-P-C4' energy: -146.422 flat angles P-C4'-P energy: -97.097 tors. eta vs tors. theta energy: -202.633 Dist. restrs. and SS energy: 6.917 (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: 6 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -2314.491045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.491045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.978225 (E_RNA) where: Base-Base interactions energy: -1593.997 where: short stacking energy: -674.836 Base-Backbone interact. energy: 3.254 local terms energy: -736.234795 where: bonds (distance) C4'-P energy: -150.392 bonds (distance) P-C4' energy: -144.364 flat angles C4'-P-C4' energy: -154.399 flat angles P-C4'-P energy: -102.068 tors. eta vs tors. theta energy: -185.013 Dist. restrs. and SS energy: 12.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -2119.866399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.866399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.401872 (E_RNA) where: Base-Base interactions energy: -1459.016 where: short stacking energy: -639.298 Base-Backbone interact. energy: -1.955 local terms energy: -667.431694 where: bonds (distance) C4'-P energy: -129.604 bonds (distance) P-C4' energy: -125.583 flat angles C4'-P-C4' energy: -157.936 flat angles P-C4'-P energy: -79.500 tors. eta vs tors. theta energy: -174.809 Dist. restrs. and SS energy: 8.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -2091.930188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.930188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.664001 (E_RNA) where: Base-Base interactions energy: -1462.878 where: short stacking energy: -634.800 Base-Backbone interact. energy: 0.109 local terms energy: -637.895133 where: bonds (distance) C4'-P energy: -119.531 bonds (distance) P-C4' energy: -114.903 flat angles C4'-P-C4' energy: -136.515 flat angles P-C4'-P energy: -84.414 tors. eta vs tors. theta energy: -182.532 Dist. restrs. and SS energy: 8.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -1912.761424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.761424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.710290 (E_RNA) where: Base-Base interactions energy: -1355.975 where: short stacking energy: -561.978 Base-Backbone interact. energy: 1.069 local terms energy: -579.804866 where: bonds (distance) C4'-P energy: -130.932 bonds (distance) P-C4' energy: -107.358 flat angles C4'-P-C4' energy: -118.666 flat angles P-C4'-P energy: -72.873 tors. eta vs tors. theta energy: -149.975 Dist. restrs. and SS energy: 21.949 (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: 8 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -1765.767097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.767097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.955189 (E_RNA) where: Base-Base interactions energy: -1224.661 where: short stacking energy: -508.904 Base-Backbone interact. energy: 3.028 local terms energy: -570.322384 where: bonds (distance) C4'-P energy: -122.363 bonds (distance) P-C4' energy: -105.528 flat angles C4'-P-C4' energy: -121.414 flat angles P-C4'-P energy: -80.387 tors. eta vs tors. theta energy: -140.629 Dist. restrs. and SS energy: 26.188 (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: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1658.716047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.716047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.097369 (E_RNA) where: Base-Base interactions energy: -1190.395 where: short stacking energy: -480.295 Base-Backbone interact. energy: 4.742 local terms energy: -493.443900 where: bonds (distance) C4'-P energy: -87.912 bonds (distance) P-C4' energy: -97.089 flat angles C4'-P-C4' energy: -116.639 flat angles P-C4'-P energy: -81.563 tors. eta vs tors. theta energy: -110.241 Dist. restrs. and SS energy: 20.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2485.245301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.245301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.475134 (E_RNA) where: Base-Base interactions energy: -1742.055 where: short stacking energy: -755.833 Base-Backbone interact. energy: -1.114 local terms energy: -746.306659 where: bonds (distance) C4'-P energy: -142.259 bonds (distance) P-C4' energy: -136.284 flat angles C4'-P-C4' energy: -151.202 flat angles P-C4'-P energy: -112.123 tors. eta vs tors. theta energy: -204.438 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: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -2343.025701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.025701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.609650 (E_RNA) where: Base-Base interactions energy: -1623.480 where: short stacking energy: -699.491 Base-Backbone interact. energy: -0.573 local terms energy: -726.557435 where: bonds (distance) C4'-P energy: -134.323 bonds (distance) P-C4' energy: -135.357 flat angles C4'-P-C4' energy: -160.691 flat angles P-C4'-P energy: -100.228 tors. eta vs tors. theta energy: -195.958 Dist. restrs. and SS energy: 7.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -2261.301654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.301654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.269387 (E_RNA) where: Base-Base interactions energy: -1574.276 where: short stacking energy: -668.981 Base-Backbone interact. energy: 4.386 local terms energy: -706.378924 where: bonds (distance) C4'-P energy: -123.418 bonds (distance) P-C4' energy: -134.687 flat angles C4'-P-C4' energy: -148.819 flat angles P-C4'-P energy: -108.473 tors. eta vs tors. theta energy: -190.981 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: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -2139.046606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.046606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.721114 (E_RNA) where: Base-Base interactions energy: -1477.866 where: short stacking energy: -643.177 Base-Backbone interact. energy: 0.329 local terms energy: -679.184212 where: bonds (distance) C4'-P energy: -120.394 bonds (distance) P-C4' energy: -128.078 flat angles C4'-P-C4' energy: -154.939 flat angles P-C4'-P energy: -84.206 tors. eta vs tors. theta energy: -191.567 Dist. restrs. and SS energy: 17.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -2047.198832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.198832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.566913 (E_RNA) where: Base-Base interactions energy: -1410.214 where: short stacking energy: -601.952 Base-Backbone interact. energy: -3.161 local terms energy: -648.191651 where: bonds (distance) C4'-P energy: -122.569 bonds (distance) P-C4' energy: -131.048 flat angles C4'-P-C4' energy: -145.273 flat angles P-C4'-P energy: -86.322 tors. eta vs tors. theta energy: -162.979 Dist. restrs. and SS energy: 14.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -1908.951534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.951534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.208443 (E_RNA) where: Base-Base interactions energy: -1365.220 where: short stacking energy: -567.380 Base-Backbone interact. energy: -1.528 local terms energy: -558.460778 where: bonds (distance) C4'-P energy: -100.170 bonds (distance) P-C4' energy: -100.892 flat angles C4'-P-C4' energy: -128.081 flat angles P-C4'-P energy: -76.040 tors. eta vs tors. theta energy: -153.277 Dist. restrs. and SS energy: 16.257 (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: 8 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -1729.158751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.158751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.484654 (E_RNA) where: Base-Base interactions energy: -1163.339 where: short stacking energy: -517.766 Base-Backbone interact. energy: -3.398 local terms energy: -602.747858 where: bonds (distance) C4'-P energy: -116.412 bonds (distance) P-C4' energy: -113.876 flat angles C4'-P-C4' energy: -139.130 flat angles P-C4'-P energy: -93.505 tors. eta vs tors. theta energy: -139.825 Dist. restrs. and SS energy: 40.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1593.255028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.255028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.128357 (E_RNA) where: Base-Base interactions energy: -1135.859 where: short stacking energy: -458.189 Base-Backbone interact. energy: 6.821 local terms energy: -490.090341 where: bonds (distance) C4'-P energy: -100.186 bonds (distance) P-C4' energy: -125.578 flat angles C4'-P-C4' energy: -115.498 flat angles P-C4'-P energy: -54.340 tors. eta vs tors. theta energy: -94.489 Dist. restrs. and SS energy: 25.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2447.379505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.379505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.278165 (E_RNA) where: Base-Base interactions energy: -1662.994 where: short stacking energy: -729.928 Base-Backbone interact. energy: -1.330 local terms energy: -788.954294 where: bonds (distance) C4'-P energy: -156.831 bonds (distance) P-C4' energy: -163.262 flat angles C4'-P-C4' energy: -162.769 flat angles P-C4'-P energy: -108.593 tors. eta vs tors. theta energy: -197.499 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -2343.153622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.153622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.127051 (E_RNA) where: Base-Base interactions energy: -1609.818 where: short stacking energy: -703.314 Base-Backbone interact. energy: -2.685 local terms energy: -737.624560 where: bonds (distance) C4'-P energy: -143.917 bonds (distance) P-C4' energy: -129.194 flat angles C4'-P-C4' energy: -169.790 flat angles P-C4'-P energy: -98.493 tors. eta vs tors. theta energy: -196.230 Dist. restrs. and SS energy: 6.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -2254.433042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.433042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.670393 (E_RNA) where: Base-Base interactions energy: -1555.798 where: short stacking energy: -668.921 Base-Backbone interact. energy: 0.800 local terms energy: -713.672420 where: bonds (distance) C4'-P energy: -135.409 bonds (distance) P-C4' energy: -135.769 flat angles C4'-P-C4' energy: -163.506 flat angles P-C4'-P energy: -94.057 tors. eta vs tors. theta energy: -184.931 Dist. restrs. and SS energy: 14.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -2185.245145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.245145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.303635 (E_RNA) where: Base-Base interactions energy: -1505.325 where: short stacking energy: -644.343 Base-Backbone interact. energy: -2.348 local terms energy: -687.630835 where: bonds (distance) C4'-P energy: -121.966 bonds (distance) P-C4' energy: -139.302 flat angles C4'-P-C4' energy: -152.078 flat angles P-C4'-P energy: -86.763 tors. eta vs tors. theta energy: -187.522 Dist. restrs. and SS energy: 10.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -1987.547234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.547234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.462876 (E_RNA) where: Base-Base interactions energy: -1356.118 where: short stacking energy: -599.759 Base-Backbone interact. energy: 1.025 local terms energy: -646.369867 where: bonds (distance) C4'-P energy: -116.584 bonds (distance) P-C4' energy: -121.236 flat angles C4'-P-C4' energy: -140.969 flat angles P-C4'-P energy: -95.680 tors. eta vs tors. theta energy: -171.901 Dist. restrs. and SS energy: 13.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -1928.960495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.960495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.648358 (E_RNA) where: Base-Base interactions energy: -1343.400 where: short stacking energy: -573.251 Base-Backbone interact. energy: -3.272 local terms energy: -596.976369 where: bonds (distance) C4'-P energy: -102.851 bonds (distance) P-C4' energy: -137.099 flat angles C4'-P-C4' energy: -134.059 flat angles P-C4'-P energy: -79.159 tors. eta vs tors. theta energy: -143.807 Dist. restrs. and SS energy: 14.688 (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: 8 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -1714.091449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.091449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.645454 (E_RNA) where: Base-Base interactions energy: -1213.157 where: short stacking energy: -495.397 Base-Backbone interact. energy: -2.051 local terms energy: -527.437571 where: bonds (distance) C4'-P energy: -95.897 bonds (distance) P-C4' energy: -118.145 flat angles C4'-P-C4' energy: -134.174 flat angles P-C4'-P energy: -54.984 tors. eta vs tors. theta energy: -124.238 Dist. restrs. and SS energy: 28.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1612.142854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.142854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.234933 (E_RNA) where: Base-Base interactions energy: -1109.899 where: short stacking energy: -451.395 Base-Backbone interact. energy: 0.498 local terms energy: -526.833309 where: bonds (distance) C4'-P energy: -105.487 bonds (distance) P-C4' energy: -107.342 flat angles C4'-P-C4' energy: -119.986 flat angles P-C4'-P energy: -76.992 tors. eta vs tors. theta energy: -117.027 Dist. restrs. and SS energy: 24.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2482.045524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.045524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.576953 (E_RNA) where: Base-Base interactions energy: -1730.023 where: short stacking energy: -751.011 Base-Backbone interact. energy: -5.014 local terms energy: -752.540183 where: bonds (distance) C4'-P energy: -152.807 bonds (distance) P-C4' energy: -157.132 flat angles C4'-P-C4' energy: -144.326 flat angles P-C4'-P energy: -94.444 tors. eta vs tors. theta energy: -203.832 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -2343.186943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.186943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.982103 (E_RNA) where: Base-Base interactions energy: -1614.473 where: short stacking energy: -671.636 Base-Backbone interact. energy: -2.804 local terms energy: -731.705596 where: bonds (distance) C4'-P energy: -137.140 bonds (distance) P-C4' energy: -151.353 flat angles C4'-P-C4' energy: -143.098 flat angles P-C4'-P energy: -100.885 tors. eta vs tors. theta energy: -199.230 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -2254.651854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.651854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.127909 (E_RNA) where: Base-Base interactions energy: -1557.702 where: short stacking energy: -671.876 Base-Backbone interact. energy: -2.204 local terms energy: -708.221940 where: bonds (distance) C4'-P energy: -142.373 bonds (distance) P-C4' energy: -150.478 flat angles C4'-P-C4' energy: -145.862 flat angles P-C4'-P energy: -96.701 tors. eta vs tors. theta energy: -172.808 Dist. restrs. and SS energy: 13.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -2154.504106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.504106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.572610 (E_RNA) where: Base-Base interactions energy: -1480.274 where: short stacking energy: -630.914 Base-Backbone interact. energy: -2.364 local terms energy: -683.934163 where: bonds (distance) C4'-P energy: -125.119 bonds (distance) P-C4' energy: -147.994 flat angles C4'-P-C4' energy: -153.206 flat angles P-C4'-P energy: -94.735 tors. eta vs tors. theta energy: -162.880 Dist. restrs. and SS energy: 12.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -2099.769058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.769058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.843642 (E_RNA) where: Base-Base interactions energy: -1471.574 where: short stacking energy: -635.236 Base-Backbone interact. energy: -0.058 local terms energy: -646.211886 where: bonds (distance) C4'-P energy: -121.827 bonds (distance) P-C4' energy: -124.918 flat angles C4'-P-C4' energy: -144.071 flat angles P-C4'-P energy: -88.573 tors. eta vs tors. theta energy: -166.822 Dist. restrs. and SS energy: 18.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -1918.513871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.513871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.432301 (E_RNA) where: Base-Base interactions energy: -1367.017 where: short stacking energy: -581.870 Base-Backbone interact. energy: 2.585 local terms energy: -572.000694 where: bonds (distance) C4'-P energy: -131.891 bonds (distance) P-C4' energy: -124.417 flat angles C4'-P-C4' energy: -121.731 flat angles P-C4'-P energy: -62.151 tors. eta vs tors. theta energy: -131.812 Dist. restrs. and SS energy: 17.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -1774.146635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.146635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.403649 (E_RNA) where: Base-Base interactions energy: -1238.898 where: short stacking energy: -499.133 Base-Backbone interact. energy: -1.096 local terms energy: -557.410136 where: bonds (distance) C4'-P energy: -129.967 bonds (distance) P-C4' energy: -114.658 flat angles C4'-P-C4' energy: -129.008 flat angles P-C4'-P energy: -64.388 tors. eta vs tors. theta energy: -119.389 Dist. restrs. and SS energy: 23.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1532.659557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.659557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.235819 (E_RNA) where: Base-Base interactions energy: -1087.707 where: short stacking energy: -438.109 Base-Backbone interact. energy: -0.612 local terms energy: -470.917231 where: bonds (distance) C4'-P energy: -97.616 bonds (distance) P-C4' energy: -95.398 flat angles C4'-P-C4' energy: -107.978 flat angles P-C4'-P energy: -75.607 tors. eta vs tors. theta energy: -94.319 Dist. restrs. and SS energy: 26.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2451.607076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.607076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.946328 (E_RNA) where: Base-Base interactions energy: -1713.733 where: short stacking energy: -726.440 Base-Backbone interact. energy: -1.292 local terms energy: -741.921176 where: bonds (distance) C4'-P energy: -147.399 bonds (distance) P-C4' energy: -139.257 flat angles C4'-P-C4' energy: -160.027 flat angles P-C4'-P energy: -99.831 tors. eta vs tors. theta energy: -195.406 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: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -2397.113409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.113409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.258759 (E_RNA) where: Base-Base interactions energy: -1653.459 where: short stacking energy: -716.043 Base-Backbone interact. energy: -3.858 local terms energy: -746.941876 where: bonds (distance) C4'-P energy: -136.967 bonds (distance) P-C4' energy: -149.664 flat angles C4'-P-C4' energy: -160.463 flat angles P-C4'-P energy: -110.863 tors. eta vs tors. theta energy: -188.984 Dist. restrs. and SS energy: 7.145 (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: 6 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -2275.643527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.643527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.874360 (E_RNA) where: Base-Base interactions energy: -1593.866 where: short stacking energy: -694.371 Base-Backbone interact. energy: -1.654 local terms energy: -688.354835 where: bonds (distance) C4'-P energy: -139.899 bonds (distance) P-C4' energy: -124.615 flat angles C4'-P-C4' energy: -152.574 flat angles P-C4'-P energy: -85.914 tors. eta vs tors. theta energy: -185.354 Dist. restrs. and SS energy: 8.231 (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: 234 Temperature: 1.092857 Total energy: -2183.671844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.671844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.270199 (E_RNA) where: Base-Base interactions energy: -1528.268 where: short stacking energy: -646.455 Base-Backbone interact. energy: 0.335 local terms energy: -662.337814 where: bonds (distance) C4'-P energy: -109.108 bonds (distance) P-C4' energy: -137.821 flat angles C4'-P-C4' energy: -137.990 flat angles P-C4'-P energy: -90.240 tors. eta vs tors. theta energy: -187.179 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -2103.106410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.106410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.625918 (E_RNA) where: Base-Base interactions energy: -1448.187 where: short stacking energy: -637.184 Base-Backbone interact. energy: 0.529 local terms energy: -671.968417 where: bonds (distance) C4'-P energy: -121.094 bonds (distance) P-C4' energy: -134.439 flat angles C4'-P-C4' energy: -135.614 flat angles P-C4'-P energy: -103.130 tors. eta vs tors. theta energy: -177.691 Dist. restrs. and SS energy: 16.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -1888.990348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.990348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.331791 (E_RNA) where: Base-Base interactions energy: -1318.931 where: short stacking energy: -544.520 Base-Backbone interact. energy: 0.818 local terms energy: -584.219212 where: bonds (distance) C4'-P energy: -119.142 bonds (distance) P-C4' energy: -124.487 flat angles C4'-P-C4' energy: -116.669 flat angles P-C4'-P energy: -82.783 tors. eta vs tors. theta energy: -141.138 Dist. restrs. and SS energy: 13.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -1732.144099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.144099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.214639 (E_RNA) where: Base-Base interactions energy: -1213.892 where: short stacking energy: -513.603 Base-Backbone interact. energy: -2.693 local terms energy: -545.629797 where: bonds (distance) C4'-P energy: -116.038 bonds (distance) P-C4' energy: -102.688 flat angles C4'-P-C4' energy: -123.620 flat angles P-C4'-P energy: -70.656 tors. eta vs tors. theta energy: -132.628 Dist. restrs. and SS energy: 30.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1613.581445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.581445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.758304 (E_RNA) where: Base-Base interactions energy: -1087.566 where: short stacking energy: -443.237 Base-Backbone interact. energy: -0.993 local terms energy: -550.198331 where: bonds (distance) C4'-P energy: -124.479 bonds (distance) P-C4' energy: -120.892 flat angles C4'-P-C4' energy: -123.332 flat angles P-C4'-P energy: -55.850 tors. eta vs tors. theta energy: -125.646 Dist. restrs. and SS energy: 25.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2447.492794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.492794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.928719 (E_RNA) where: Base-Base interactions energy: -1698.453 where: short stacking energy: -732.938 Base-Backbone interact. energy: -2.490 local terms energy: -749.985646 where: bonds (distance) C4'-P energy: -148.057 bonds (distance) P-C4' energy: -137.462 flat angles C4'-P-C4' energy: -157.241 flat angles P-C4'-P energy: -115.049 tors. eta vs tors. theta energy: -192.177 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -2360.726962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.726962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.515464 (E_RNA) where: Base-Base interactions energy: -1605.651 where: short stacking energy: -685.092 Base-Backbone interact. energy: -1.667 local terms energy: -759.197846 where: bonds (distance) C4'-P energy: -139.841 bonds (distance) P-C4' energy: -149.189 flat angles C4'-P-C4' energy: -167.948 flat angles P-C4'-P energy: -107.611 tors. eta vs tors. theta energy: -194.608 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -2247.477372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.477372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.593705 (E_RNA) where: Base-Base interactions energy: -1571.354 where: short stacking energy: -674.839 Base-Backbone interact. energy: -1.630 local terms energy: -685.609586 where: bonds (distance) C4'-P energy: -128.566 bonds (distance) P-C4' energy: -138.742 flat angles C4'-P-C4' energy: -145.235 flat angles P-C4'-P energy: -96.478 tors. eta vs tors. theta energy: -176.589 Dist. restrs. and SS energy: 11.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -2205.727200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.727200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.019753 (E_RNA) where: Base-Base interactions energy: -1516.761 where: short stacking energy: -656.290 Base-Backbone interact. energy: -3.869 local terms energy: -693.389814 where: bonds (distance) C4'-P energy: -137.704 bonds (distance) P-C4' energy: -131.573 flat angles C4'-P-C4' energy: -142.042 flat angles P-C4'-P energy: -98.298 tors. eta vs tors. theta energy: -183.773 Dist. restrs. and SS energy: 8.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -2069.669511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.669511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.266516 (E_RNA) where: Base-Base interactions energy: -1454.566 where: short stacking energy: -636.098 Base-Backbone interact. energy: -0.999 local terms energy: -632.701341 where: bonds (distance) C4'-P energy: -126.869 bonds (distance) P-C4' energy: -126.834 flat angles C4'-P-C4' energy: -126.623 flat angles P-C4'-P energy: -82.120 tors. eta vs tors. theta energy: -170.255 Dist. restrs. and SS energy: 18.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -1857.782584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.782584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.877372 (E_RNA) where: Base-Base interactions energy: -1306.882 where: short stacking energy: -539.859 Base-Backbone interact. energy: 0.528 local terms energy: -571.523421 where: bonds (distance) C4'-P energy: -94.616 bonds (distance) P-C4' energy: -119.240 flat angles C4'-P-C4' energy: -135.253 flat angles P-C4'-P energy: -88.041 tors. eta vs tors. theta energy: -134.374 Dist. restrs. and SS energy: 20.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -1768.642631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.642631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.054041 (E_RNA) where: Base-Base interactions energy: -1239.641 where: short stacking energy: -547.286 Base-Backbone interact. energy: 4.703 local terms energy: -562.116579 where: bonds (distance) C4'-P energy: -124.339 bonds (distance) P-C4' energy: -106.032 flat angles C4'-P-C4' energy: -127.601 flat angles P-C4'-P energy: -72.999 tors. eta vs tors. theta energy: -131.146 Dist. restrs. and SS energy: 28.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1627.656516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.656516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.744714 (E_RNA) where: Base-Base interactions energy: -1102.130 where: short stacking energy: -447.581 Base-Backbone interact. energy: 3.447 local terms energy: -557.061884 where: bonds (distance) C4'-P energy: -117.487 bonds (distance) P-C4' energy: -132.765 flat angles C4'-P-C4' energy: -122.277 flat angles P-C4'-P energy: -64.498 tors. eta vs tors. theta energy: -120.035 Dist. restrs. and SS energy: 28.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2471.668336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.668336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.020738 (E_RNA) where: Base-Base interactions energy: -1730.532 where: short stacking energy: -728.399 Base-Backbone interact. energy: -2.671 local terms energy: -742.817939 where: bonds (distance) C4'-P energy: -137.624 bonds (distance) P-C4' energy: -150.786 flat angles C4'-P-C4' energy: -150.498 flat angles P-C4'-P energy: -109.095 tors. eta vs tors. theta energy: -194.815 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: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -2360.654706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.654706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.894783 (E_RNA) where: Base-Base interactions energy: -1627.035 where: short stacking energy: -701.750 Base-Backbone interact. energy: -5.572 local terms energy: -734.287988 where: bonds (distance) C4'-P energy: -138.308 bonds (distance) P-C4' energy: -129.987 flat angles C4'-P-C4' energy: -167.139 flat angles P-C4'-P energy: -107.168 tors. eta vs tors. theta energy: -191.686 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -2252.996105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.996105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.171146 (E_RNA) where: Base-Base interactions energy: -1571.302 where: short stacking energy: -698.463 Base-Backbone interact. energy: -2.426 local terms energy: -692.443276 where: bonds (distance) C4'-P energy: -133.889 bonds (distance) P-C4' energy: -131.660 flat angles C4'-P-C4' energy: -147.128 flat angles P-C4'-P energy: -97.534 tors. eta vs tors. theta energy: -182.232 Dist. restrs. and SS energy: 13.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -2187.808241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.808241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.498107 (E_RNA) where: Base-Base interactions energy: -1518.872 where: short stacking energy: -658.355 Base-Backbone interact. energy: 0.650 local terms energy: -678.276510 where: bonds (distance) C4'-P energy: -114.802 bonds (distance) P-C4' energy: -124.452 flat angles C4'-P-C4' energy: -140.589 flat angles P-C4'-P energy: -101.449 tors. eta vs tors. theta energy: -196.984 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -2068.971021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.971021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.349765 (E_RNA) where: Base-Base interactions energy: -1456.581 where: short stacking energy: -619.426 Base-Backbone interact. energy: -1.060 local terms energy: -624.708592 where: bonds (distance) C4'-P energy: -120.027 bonds (distance) P-C4' energy: -111.912 flat angles C4'-P-C4' energy: -138.585 flat angles P-C4'-P energy: -88.440 tors. eta vs tors. theta energy: -165.745 Dist. restrs. and SS energy: 13.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -1886.699053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.699053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.779472 (E_RNA) where: Base-Base interactions energy: -1303.307 where: short stacking energy: -545.273 Base-Backbone interact. energy: -2.616 local terms energy: -589.856356 where: bonds (distance) C4'-P energy: -110.378 bonds (distance) P-C4' energy: -120.261 flat angles C4'-P-C4' energy: -133.683 flat angles P-C4'-P energy: -81.668 tors. eta vs tors. theta energy: -143.866 Dist. restrs. and SS energy: 9.080 (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: 8 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -1812.757127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.757127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.271447 (E_RNA) where: Base-Base interactions energy: -1266.644 where: short stacking energy: -536.935 Base-Backbone interact. energy: -3.833 local terms energy: -566.794536 where: bonds (distance) C4'-P energy: -120.863 bonds (distance) P-C4' energy: -108.599 flat angles C4'-P-C4' energy: -115.960 flat angles P-C4'-P energy: -83.380 tors. eta vs tors. theta energy: -137.992 Dist. restrs. and SS energy: 24.514 (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: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1676.258402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.258402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.883387 (E_RNA) where: Base-Base interactions energy: -1161.552 where: short stacking energy: -478.573 Base-Backbone interact. energy: -0.637 local terms energy: -526.694756 where: bonds (distance) C4'-P energy: -98.105 bonds (distance) P-C4' energy: -112.429 flat angles C4'-P-C4' energy: -128.639 flat angles P-C4'-P energy: -72.526 tors. eta vs tors. theta energy: -114.995 Dist. restrs. and SS energy: 12.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2499.168060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.168060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.681064 (E_RNA) where: Base-Base interactions energy: -1759.247 where: short stacking energy: -745.466 Base-Backbone interact. energy: -4.535 local terms energy: -738.898626 where: bonds (distance) C4'-P energy: -151.387 bonds (distance) P-C4' energy: -142.115 flat angles C4'-P-C4' energy: -158.115 flat angles P-C4'-P energy: -93.879 tors. eta vs tors. theta energy: -193.402 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -2357.659065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.659065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.637135 (E_RNA) where: Base-Base interactions energy: -1635.872 where: short stacking energy: -685.397 Base-Backbone interact. energy: -4.561 local terms energy: -723.203818 where: bonds (distance) C4'-P energy: -132.079 bonds (distance) P-C4' energy: -135.625 flat angles C4'-P-C4' energy: -158.761 flat angles P-C4'-P energy: -97.608 tors. eta vs tors. theta energy: -199.132 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -2312.579659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.579659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.902046 (E_RNA) where: Base-Base interactions energy: -1588.853 where: short stacking energy: -730.274 Base-Backbone interact. energy: -1.180 local terms energy: -731.869614 where: bonds (distance) C4'-P energy: -136.599 bonds (distance) P-C4' energy: -133.316 flat angles C4'-P-C4' energy: -154.230 flat angles P-C4'-P energy: -106.330 tors. eta vs tors. theta energy: -201.394 Dist. restrs. and SS energy: 9.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -2165.916337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.916337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.017071 (E_RNA) where: Base-Base interactions energy: -1502.456 where: short stacking energy: -655.332 Base-Backbone interact. energy: 3.412 local terms energy: -677.972791 where: bonds (distance) C4'-P energy: -125.674 bonds (distance) P-C4' energy: -119.713 flat angles C4'-P-C4' energy: -134.806 flat angles P-C4'-P energy: -104.523 tors. eta vs tors. theta energy: -193.256 Dist. restrs. and SS energy: 11.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -1973.822786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.822786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.901167 (E_RNA) where: Base-Base interactions energy: -1361.913 where: short stacking energy: -556.744 Base-Backbone interact. energy: -0.303 local terms energy: -623.684434 where: bonds (distance) C4'-P energy: -112.137 bonds (distance) P-C4' energy: -138.772 flat angles C4'-P-C4' energy: -135.289 flat angles P-C4'-P energy: -83.840 tors. eta vs tors. theta energy: -153.646 Dist. restrs. and SS energy: 12.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -1950.159005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.159005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.249478 (E_RNA) where: Base-Base interactions energy: -1398.597 where: short stacking energy: -594.772 Base-Backbone interact. energy: 0.038 local terms energy: -563.690324 where: bonds (distance) C4'-P energy: -113.434 bonds (distance) P-C4' energy: -96.251 flat angles C4'-P-C4' energy: -126.224 flat angles P-C4'-P energy: -89.454 tors. eta vs tors. theta energy: -138.327 Dist. restrs. and SS energy: 12.090 (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: 237 Temperature: 1.285714 Total energy: -1687.558413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.558413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.366104 (E_RNA) where: Base-Base interactions energy: -1184.649 where: short stacking energy: -516.479 Base-Backbone interact. energy: -2.134 local terms energy: -537.583162 where: bonds (distance) C4'-P energy: -104.168 bonds (distance) P-C4' energy: -101.423 flat angles C4'-P-C4' energy: -132.289 flat angles P-C4'-P energy: -64.394 tors. eta vs tors. theta energy: -135.308 Dist. restrs. and SS energy: 36.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1627.039816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.039816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.813316 (E_RNA) where: Base-Base interactions energy: -1152.930 where: short stacking energy: -488.481 Base-Backbone interact. energy: -1.931 local terms energy: -501.952409 where: bonds (distance) C4'-P energy: -97.424 bonds (distance) P-C4' energy: -101.522 flat angles C4'-P-C4' energy: -101.600 flat angles P-C4'-P energy: -77.019 tors. eta vs tors. theta energy: -124.388 Dist. restrs. and SS energy: 29.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2483.927209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.927209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.533314 (E_RNA) where: Base-Base interactions energy: -1747.851 where: short stacking energy: -736.454 Base-Backbone interact. energy: -3.752 local terms energy: -736.930375 where: bonds (distance) C4'-P energy: -145.164 bonds (distance) P-C4' energy: -148.109 flat angles C4'-P-C4' energy: -155.478 flat angles P-C4'-P energy: -94.163 tors. eta vs tors. theta energy: -194.016 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -2396.249186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.249186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.677916 (E_RNA) where: Base-Base interactions energy: -1649.451 where: short stacking energy: -695.228 Base-Backbone interact. energy: -0.727 local terms energy: -750.500396 where: bonds (distance) C4'-P energy: -134.486 bonds (distance) P-C4' energy: -139.304 flat angles C4'-P-C4' energy: -169.006 flat angles P-C4'-P energy: -109.405 tors. eta vs tors. theta energy: -198.299 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -2341.129626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.129626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.125795 (E_RNA) where: Base-Base interactions energy: -1604.257 where: short stacking energy: -715.451 Base-Backbone interact. energy: -1.108 local terms energy: -744.759955 where: bonds (distance) C4'-P energy: -149.414 bonds (distance) P-C4' energy: -140.218 flat angles C4'-P-C4' energy: -154.687 flat angles P-C4'-P energy: -102.942 tors. eta vs tors. theta energy: -197.499 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: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -2195.952189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.952189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.327319 (E_RNA) where: Base-Base interactions energy: -1500.542 where: short stacking energy: -656.375 Base-Backbone interact. energy: -2.141 local terms energy: -700.644341 where: bonds (distance) C4'-P energy: -154.600 bonds (distance) P-C4' energy: -119.045 flat angles C4'-P-C4' energy: -148.513 flat angles P-C4'-P energy: -93.892 tors. eta vs tors. theta energy: -184.595 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -2013.826067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.826067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.157692 (E_RNA) where: Base-Base interactions energy: -1384.872 where: short stacking energy: -597.569 Base-Backbone interact. energy: -0.227 local terms energy: -645.059135 where: bonds (distance) C4'-P energy: -130.455 bonds (distance) P-C4' energy: -134.588 flat angles C4'-P-C4' energy: -133.410 flat angles P-C4'-P energy: -85.265 tors. eta vs tors. theta energy: -161.342 Dist. restrs. and SS energy: 16.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -1983.263289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.263289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.390303 (E_RNA) where: Base-Base interactions energy: -1354.696 where: short stacking energy: -571.118 Base-Backbone interact. energy: -2.863 local terms energy: -636.831071 where: bonds (distance) C4'-P energy: -127.172 bonds (distance) P-C4' energy: -134.385 flat angles C4'-P-C4' energy: -144.092 flat angles P-C4'-P energy: -80.102 tors. eta vs tors. theta energy: -151.080 Dist. restrs. and SS energy: 11.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -1699.958547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.958547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.758804 (E_RNA) where: Base-Base interactions energy: -1195.311 where: short stacking energy: -536.792 Base-Backbone interact. energy: -2.143 local terms energy: -543.305536 where: bonds (distance) C4'-P energy: -113.970 bonds (distance) P-C4' energy: -122.361 flat angles C4'-P-C4' energy: -107.641 flat angles P-C4'-P energy: -89.852 tors. eta vs tors. theta energy: -109.481 Dist. restrs. and SS energy: 40.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1615.031963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.031963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.951400 (E_RNA) where: Base-Base interactions energy: -1136.715 where: short stacking energy: -480.056 Base-Backbone interact. energy: -4.583 local terms energy: -499.653872 where: bonds (distance) C4'-P energy: -99.921 bonds (distance) P-C4' energy: -107.786 flat angles C4'-P-C4' energy: -119.335 flat angles P-C4'-P energy: -58.158 tors. eta vs tors. theta energy: -114.454 Dist. restrs. and SS energy: 25.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2471.272675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.272675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.358724 (E_RNA) where: Base-Base interactions energy: -1740.223 where: short stacking energy: -733.385 Base-Backbone interact. energy: -2.730 local terms energy: -731.406267 where: bonds (distance) C4'-P energy: -132.763 bonds (distance) P-C4' energy: -143.702 flat angles C4'-P-C4' energy: -154.160 flat angles P-C4'-P energy: -106.419 tors. eta vs tors. theta energy: -194.363 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: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -2378.876790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.876790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.606775 (E_RNA) where: Base-Base interactions energy: -1657.939 where: short stacking energy: -720.736 Base-Backbone interact. energy: 1.057 local terms energy: -732.725215 where: bonds (distance) C4'-P energy: -135.104 bonds (distance) P-C4' energy: -135.892 flat angles C4'-P-C4' energy: -148.372 flat angles P-C4'-P energy: -109.255 tors. eta vs tors. theta energy: -204.101 Dist. restrs. and SS energy: 10.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -2249.591391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.591391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.968695 (E_RNA) where: Base-Base interactions energy: -1554.172 where: short stacking energy: -696.256 Base-Backbone interact. energy: -0.839 local terms energy: -702.958435 where: bonds (distance) C4'-P energy: -135.112 bonds (distance) P-C4' energy: -127.925 flat angles C4'-P-C4' energy: -158.866 flat angles P-C4'-P energy: -95.452 tors. eta vs tors. theta energy: -185.603 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -2156.749534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.749534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.590353 (E_RNA) where: Base-Base interactions energy: -1481.965 where: short stacking energy: -650.754 Base-Backbone interact. energy: -3.326 local terms energy: -680.299241 where: bonds (distance) C4'-P energy: -129.750 bonds (distance) P-C4' energy: -144.119 flat angles C4'-P-C4' energy: -137.422 flat angles P-C4'-P energy: -91.100 tors. eta vs tors. theta energy: -177.909 Dist. restrs. and SS energy: 8.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -2031.444976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.444976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.126569 (E_RNA) where: Base-Base interactions energy: -1375.993 where: short stacking energy: -593.727 Base-Backbone interact. energy: 1.144 local terms energy: -672.277808 where: bonds (distance) C4'-P energy: -136.199 bonds (distance) P-C4' energy: -136.924 flat angles C4'-P-C4' energy: -137.366 flat angles P-C4'-P energy: -100.621 tors. eta vs tors. theta energy: -161.168 Dist. restrs. and SS energy: 15.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -1888.415763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.415763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.707700 (E_RNA) where: Base-Base interactions energy: -1299.422 where: short stacking energy: -579.009 Base-Backbone interact. energy: -0.419 local terms energy: -604.866937 where: bonds (distance) C4'-P energy: -113.779 bonds (distance) P-C4' energy: -114.554 flat angles C4'-P-C4' energy: -147.172 flat angles P-C4'-P energy: -82.400 tors. eta vs tors. theta energy: -146.962 Dist. restrs. and SS energy: 16.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -1764.423033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.423033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.103978 (E_RNA) where: Base-Base interactions energy: -1209.134 where: short stacking energy: -545.790 Base-Backbone interact. energy: -2.183 local terms energy: -574.787212 where: bonds (distance) C4'-P energy: -104.749 bonds (distance) P-C4' energy: -124.602 flat angles C4'-P-C4' energy: -138.429 flat angles P-C4'-P energy: -77.219 tors. eta vs tors. theta energy: -129.789 Dist. restrs. and SS energy: 21.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1644.460781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.460781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.236367 (E_RNA) where: Base-Base interactions energy: -1133.344 where: short stacking energy: -468.960 Base-Backbone interact. energy: 0.220 local terms energy: -533.112735 where: bonds (distance) C4'-P energy: -102.436 bonds (distance) P-C4' energy: -105.786 flat angles C4'-P-C4' energy: -139.136 flat angles P-C4'-P energy: -69.462 tors. eta vs tors. theta energy: -116.294 Dist. restrs. and SS energy: 21.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2480.951198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.951198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.974210 (E_RNA) where: Base-Base interactions energy: -1700.988 where: short stacking energy: -719.794 Base-Backbone interact. energy: -3.042 local terms energy: -780.944641 where: bonds (distance) C4'-P energy: -140.613 bonds (distance) P-C4' energy: -152.733 flat angles C4'-P-C4' energy: -167.529 flat angles P-C4'-P energy: -127.590 tors. eta vs tors. theta energy: -192.480 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -2335.683531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.683531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.129651 (E_RNA) where: Base-Base interactions energy: -1633.738 where: short stacking energy: -696.398 Base-Backbone interact. energy: -4.103 local terms energy: -704.288708 where: bonds (distance) C4'-P energy: -151.179 bonds (distance) P-C4' energy: -132.142 flat angles C4'-P-C4' energy: -154.735 flat angles P-C4'-P energy: -84.094 tors. eta vs tors. theta energy: -182.139 Dist. restrs. and SS energy: 6.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -2279.932841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.932841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.582436 (E_RNA) where: Base-Base interactions energy: -1558.192 where: short stacking energy: -690.366 Base-Backbone interact. energy: -2.243 local terms energy: -734.146738 where: bonds (distance) C4'-P energy: -134.556 bonds (distance) P-C4' energy: -128.177 flat angles C4'-P-C4' energy: -161.438 flat angles P-C4'-P energy: -108.321 tors. eta vs tors. theta energy: -201.655 Dist. restrs. and SS energy: 14.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -2138.069565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.069565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.397244 (E_RNA) where: Base-Base interactions energy: -1463.481 where: short stacking energy: -629.781 Base-Backbone interact. energy: -3.763 local terms energy: -683.153635 where: bonds (distance) C4'-P energy: -114.309 bonds (distance) P-C4' energy: -133.053 flat angles C4'-P-C4' energy: -158.636 flat angles P-C4'-P energy: -96.337 tors. eta vs tors. theta energy: -180.818 Dist. restrs. and SS energy: 12.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -2054.810087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.810087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.608397 (E_RNA) where: Base-Base interactions energy: -1396.586 where: short stacking energy: -621.845 Base-Backbone interact. energy: -1.579 local terms energy: -667.443646 where: bonds (distance) C4'-P energy: -116.393 bonds (distance) P-C4' energy: -144.847 flat angles C4'-P-C4' energy: -131.985 flat angles P-C4'-P energy: -103.479 tors. eta vs tors. theta energy: -170.740 Dist. restrs. and SS energy: 10.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -1924.511234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.511234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.346147 (E_RNA) where: Base-Base interactions energy: -1342.500 where: short stacking energy: -546.954 Base-Backbone interact. energy: -0.270 local terms energy: -605.576646 where: bonds (distance) C4'-P energy: -127.739 bonds (distance) P-C4' energy: -137.230 flat angles C4'-P-C4' energy: -132.391 flat angles P-C4'-P energy: -65.153 tors. eta vs tors. theta energy: -143.063 Dist. restrs. and SS energy: 23.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -1756.350607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.350607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.510943 (E_RNA) where: Base-Base interactions energy: -1243.227 where: short stacking energy: -513.707 Base-Backbone interact. energy: 1.666 local terms energy: -542.949694 where: bonds (distance) C4'-P energy: -102.509 bonds (distance) P-C4' energy: -126.583 flat angles C4'-P-C4' energy: -104.144 flat angles P-C4'-P energy: -75.904 tors. eta vs tors. theta energy: -133.809 Dist. restrs. and SS energy: 28.160 (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: 240 Temperature: 1.350000 Total energy: -1617.044600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.044600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.636909 (E_RNA) where: Base-Base interactions energy: -1142.574 where: short stacking energy: -463.595 Base-Backbone interact. energy: 0.606 local terms energy: -502.668285 where: bonds (distance) C4'-P energy: -119.523 bonds (distance) P-C4' energy: -107.077 flat angles C4'-P-C4' energy: -112.474 flat angles P-C4'-P energy: -51.877 tors. eta vs tors. theta energy: -111.718 Dist. restrs. and SS energy: 27.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2465.767345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.767345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.734203 (E_RNA) where: Base-Base interactions energy: -1714.245 where: short stacking energy: -728.589 Base-Backbone interact. energy: -6.001 local terms energy: -753.488411 where: bonds (distance) C4'-P energy: -145.024 bonds (distance) P-C4' energy: -142.253 flat angles C4'-P-C4' energy: -158.619 flat angles P-C4'-P energy: -117.045 tors. eta vs tors. theta energy: -190.547 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -2374.149156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.149156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.954352 (E_RNA) where: Base-Base interactions energy: -1647.682 where: short stacking energy: -709.726 Base-Backbone interact. energy: -0.826 local terms energy: -730.445733 where: bonds (distance) C4'-P energy: -138.415 bonds (distance) P-C4' energy: -142.982 flat angles C4'-P-C4' energy: -163.356 flat angles P-C4'-P energy: -94.197 tors. eta vs tors. theta energy: -191.496 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -2246.742298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.742298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.391861 (E_RNA) where: Base-Base interactions energy: -1533.157 where: short stacking energy: -688.161 Base-Backbone interact. energy: -1.918 local terms energy: -720.316480 where: bonds (distance) C4'-P energy: -136.753 bonds (distance) P-C4' energy: -122.836 flat angles C4'-P-C4' energy: -155.435 flat angles P-C4'-P energy: -109.714 tors. eta vs tors. theta energy: -195.579 Dist. restrs. and SS energy: 8.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -2140.112915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.112915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.499444 (E_RNA) where: Base-Base interactions energy: -1476.259 where: short stacking energy: -625.586 Base-Backbone interact. energy: -1.707 local terms energy: -676.533777 where: bonds (distance) C4'-P energy: -129.429 bonds (distance) P-C4' energy: -131.679 flat angles C4'-P-C4' energy: -140.924 flat angles P-C4'-P energy: -91.876 tors. eta vs tors. theta energy: -182.627 Dist. restrs. and SS energy: 14.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -2059.276926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.276926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.762234 (E_RNA) where: Base-Base interactions energy: -1437.035 where: short stacking energy: -598.709 Base-Backbone interact. energy: 1.804 local terms energy: -637.531208 where: bonds (distance) C4'-P energy: -130.893 bonds (distance) P-C4' energy: -127.199 flat angles C4'-P-C4' energy: -131.763 flat angles P-C4'-P energy: -93.163 tors. eta vs tors. theta energy: -154.514 Dist. restrs. and SS energy: 13.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -1922.964029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.964029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.031184 (E_RNA) where: Base-Base interactions energy: -1345.684 where: short stacking energy: -547.192 Base-Backbone interact. energy: 2.526 local terms energy: -589.873960 where: bonds (distance) C4'-P energy: -127.507 bonds (distance) P-C4' energy: -97.846 flat angles C4'-P-C4' energy: -129.092 flat angles P-C4'-P energy: -85.293 tors. eta vs tors. theta energy: -150.136 Dist. restrs. and SS energy: 10.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -1732.560812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.560812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.718649 (E_RNA) where: Base-Base interactions energy: -1219.041 where: short stacking energy: -526.663 Base-Backbone interact. energy: -0.385 local terms energy: -541.292361 where: bonds (distance) C4'-P energy: -116.584 bonds (distance) P-C4' energy: -102.896 flat angles C4'-P-C4' energy: -117.256 flat angles P-C4'-P energy: -74.286 tors. eta vs tors. theta energy: -130.270 Dist. restrs. and SS energy: 28.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1593.741845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.741845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.697082 (E_RNA) where: Base-Base interactions energy: -1110.452 where: short stacking energy: -464.857 Base-Backbone interact. energy: -0.627 local terms energy: -506.617480 where: bonds (distance) C4'-P energy: -101.891 bonds (distance) P-C4' energy: -113.047 flat angles C4'-P-C4' energy: -123.247 flat angles P-C4'-P energy: -63.009 tors. eta vs tors. theta energy: -105.423 Dist. restrs. and SS energy: 23.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2461.026329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.026329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.949912 (E_RNA) where: Base-Base interactions energy: -1689.706 where: short stacking energy: -731.890 Base-Backbone interact. energy: -3.968 local terms energy: -777.275456 where: bonds (distance) C4'-P energy: -157.205 bonds (distance) P-C4' energy: -150.687 flat angles C4'-P-C4' energy: -163.177 flat angles P-C4'-P energy: -111.962 tors. eta vs tors. theta energy: -194.244 Dist. restrs. and SS energy: 9.924 (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: 2 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -2336.763483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.763483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.022139 (E_RNA) where: Base-Base interactions energy: -1610.441 where: short stacking energy: -677.156 Base-Backbone interact. energy: -4.516 local terms energy: -728.064944 where: bonds (distance) C4'-P energy: -152.580 bonds (distance) P-C4' energy: -133.800 flat angles C4'-P-C4' energy: -149.769 flat angles P-C4'-P energy: -99.982 tors. eta vs tors. theta energy: -191.933 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -2249.751953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.751953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.575651 (E_RNA) where: Base-Base interactions energy: -1547.981 where: short stacking energy: -696.146 Base-Backbone interact. energy: 2.039 local terms energy: -713.633464 where: bonds (distance) C4'-P energy: -139.456 bonds (distance) P-C4' energy: -128.788 flat angles C4'-P-C4' energy: -153.986 flat angles P-C4'-P energy: -98.496 tors. eta vs tors. theta energy: -192.908 Dist. restrs. and SS energy: 9.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -2200.778142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.778142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.301830 (E_RNA) where: Base-Base interactions energy: -1551.289 where: short stacking energy: -691.818 Base-Backbone interact. energy: -2.566 local terms energy: -660.447320 where: bonds (distance) C4'-P energy: -125.271 bonds (distance) P-C4' energy: -122.986 flat angles C4'-P-C4' energy: -144.459 flat angles P-C4'-P energy: -76.501 tors. eta vs tors. theta energy: -191.229 Dist. restrs. and SS energy: 13.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -2060.062619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.062619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.777822 (E_RNA) where: Base-Base interactions energy: -1412.567 where: short stacking energy: -580.337 Base-Backbone interact. energy: -0.883 local terms energy: -656.327771 where: bonds (distance) C4'-P energy: -120.188 bonds (distance) P-C4' energy: -130.064 flat angles C4'-P-C4' energy: -141.924 flat angles P-C4'-P energy: -100.402 tors. eta vs tors. theta energy: -163.750 Dist. restrs. and SS energy: 9.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -1994.606884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.606884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.791559 (E_RNA) where: Base-Base interactions energy: -1346.874 where: short stacking energy: -565.889 Base-Backbone interact. energy: -1.082 local terms energy: -655.835485 where: bonds (distance) C4'-P energy: -122.137 bonds (distance) P-C4' energy: -141.783 flat angles C4'-P-C4' energy: -142.339 flat angles P-C4'-P energy: -100.926 tors. eta vs tors. theta energy: -148.649 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -1710.101279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.101279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.633001 (E_RNA) where: Base-Base interactions energy: -1171.999 where: short stacking energy: -518.758 Base-Backbone interact. energy: -0.482 local terms energy: -573.152728 where: bonds (distance) C4'-P energy: -106.236 bonds (distance) P-C4' energy: -139.754 flat angles C4'-P-C4' energy: -112.123 flat angles P-C4'-P energy: -79.436 tors. eta vs tors. theta energy: -135.603 Dist. restrs. and SS energy: 35.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1582.158966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.158966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.910104 (E_RNA) where: Base-Base interactions energy: -1099.007 where: short stacking energy: -442.315 Base-Backbone interact. energy: -1.055 local terms energy: -522.848455 where: bonds (distance) C4'-P energy: -124.150 bonds (distance) P-C4' energy: -114.278 flat angles C4'-P-C4' energy: -122.076 flat angles P-C4'-P energy: -54.881 tors. eta vs tors. theta energy: -107.463 Dist. restrs. and SS energy: 40.751 (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: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2451.816544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.816544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.053427 (E_RNA) where: Base-Base interactions energy: -1710.392 where: short stacking energy: -721.070 Base-Backbone interact. energy: -1.782 local terms energy: -746.878597 where: bonds (distance) C4'-P energy: -164.472 bonds (distance) P-C4' energy: -149.061 flat angles C4'-P-C4' energy: -152.558 flat angles P-C4'-P energy: -97.542 tors. eta vs tors. theta energy: -183.245 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -2365.380608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.380608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.403981 (E_RNA) where: Base-Base interactions energy: -1621.872 where: short stacking energy: -701.220 Base-Backbone interact. energy: -1.299 local terms energy: -750.232994 where: bonds (distance) C4'-P energy: -143.495 bonds (distance) P-C4' energy: -132.237 flat angles C4'-P-C4' energy: -166.159 flat angles P-C4'-P energy: -112.193 tors. eta vs tors. theta energy: -196.149 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: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -2310.529799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.529799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.444056 (E_RNA) where: Base-Base interactions energy: -1566.489 where: short stacking energy: -703.755 Base-Backbone interact. energy: -0.528 local terms energy: -753.427459 where: bonds (distance) C4'-P energy: -136.209 bonds (distance) P-C4' energy: -139.696 flat angles C4'-P-C4' energy: -163.562 flat angles P-C4'-P energy: -112.617 tors. eta vs tors. theta energy: -201.343 Dist. restrs. and SS energy: 9.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -2128.945025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.945025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.672915 (E_RNA) where: Base-Base interactions energy: -1481.996 where: short stacking energy: -645.338 Base-Backbone interact. energy: -3.113 local terms energy: -655.563361 where: bonds (distance) C4'-P energy: -130.724 bonds (distance) P-C4' energy: -127.916 flat angles C4'-P-C4' energy: -136.105 flat angles P-C4'-P energy: -78.590 tors. eta vs tors. theta energy: -182.228 Dist. restrs. and SS energy: 11.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -2036.675853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.675853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.001460 (E_RNA) where: Base-Base interactions energy: -1398.076 where: short stacking energy: -595.576 Base-Backbone interact. energy: -3.451 local terms energy: -650.474034 where: bonds (distance) C4'-P energy: -128.717 bonds (distance) P-C4' energy: -143.395 flat angles C4'-P-C4' energy: -120.612 flat angles P-C4'-P energy: -96.237 tors. eta vs tors. theta energy: -161.513 Dist. restrs. and SS energy: 15.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -2058.776204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.776204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.524708 (E_RNA) where: Base-Base interactions energy: -1428.677 where: short stacking energy: -619.854 Base-Backbone interact. energy: -3.809 local terms energy: -636.038662 where: bonds (distance) C4'-P energy: -122.481 bonds (distance) P-C4' energy: -115.102 flat angles C4'-P-C4' energy: -151.183 flat angles P-C4'-P energy: -86.120 tors. eta vs tors. theta energy: -161.152 Dist. restrs. and SS energy: 9.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -1684.059023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.059023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.297202 (E_RNA) where: Base-Base interactions energy: -1151.887 where: short stacking energy: -494.213 Base-Backbone interact. energy: -4.415 local terms energy: -554.995305 where: bonds (distance) C4'-P energy: -125.056 bonds (distance) P-C4' energy: -110.834 flat angles C4'-P-C4' energy: -121.748 flat angles P-C4'-P energy: -64.536 tors. eta vs tors. theta energy: -132.822 Dist. restrs. and SS energy: 27.238 (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: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1600.359039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.359039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.575705 (E_RNA) where: Base-Base interactions energy: -1104.975 where: short stacking energy: -470.998 Base-Backbone interact. energy: 3.844 local terms energy: -526.444865 where: bonds (distance) C4'-P energy: -97.873 bonds (distance) P-C4' energy: -100.659 flat angles C4'-P-C4' energy: -120.670 flat angles P-C4'-P energy: -81.547 tors. eta vs tors. theta energy: -125.696 Dist. restrs. and SS energy: 27.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2482.255750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.255750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.155865 (E_RNA) where: Base-Base interactions energy: -1745.054 where: short stacking energy: -739.436 Base-Backbone interact. energy: -4.818 local terms energy: -739.283399 where: bonds (distance) C4'-P energy: -135.292 bonds (distance) P-C4' energy: -147.686 flat angles C4'-P-C4' energy: -156.807 flat angles P-C4'-P energy: -97.065 tors. eta vs tors. theta energy: -202.433 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -2405.558489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.558489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.493694 (E_RNA) where: Base-Base interactions energy: -1642.424 where: short stacking energy: -702.654 Base-Backbone interact. energy: -2.412 local terms energy: -766.658319 where: bonds (distance) C4'-P energy: -140.030 bonds (distance) P-C4' energy: -149.836 flat angles C4'-P-C4' energy: -171.730 flat angles P-C4'-P energy: -114.167 tors. eta vs tors. theta energy: -190.895 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -2302.715431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.715431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.878015 (E_RNA) where: Base-Base interactions energy: -1545.667 where: short stacking energy: -675.452 Base-Backbone interact. energy: 3.379 local terms energy: -769.590075 where: bonds (distance) C4'-P energy: -147.393 bonds (distance) P-C4' energy: -144.203 flat angles C4'-P-C4' energy: -155.626 flat angles P-C4'-P energy: -122.356 tors. eta vs tors. theta energy: -200.013 Dist. restrs. and SS energy: 9.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -2094.398888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.398888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.473644 (E_RNA) where: Base-Base interactions energy: -1462.532 where: short stacking energy: -633.450 Base-Backbone interact. energy: 0.173 local terms energy: -642.114604 where: bonds (distance) C4'-P energy: -120.494 bonds (distance) P-C4' energy: -123.963 flat angles C4'-P-C4' energy: -135.849 flat angles P-C4'-P energy: -95.284 tors. eta vs tors. theta energy: -166.525 Dist. restrs. and SS energy: 10.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -2106.720133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.720133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.960834 (E_RNA) where: Base-Base interactions energy: -1491.708 where: short stacking energy: -626.104 Base-Backbone interact. energy: -4.110 local terms energy: -625.142986 where: bonds (distance) C4'-P energy: -119.084 bonds (distance) P-C4' energy: -126.461 flat angles C4'-P-C4' energy: -132.798 flat angles P-C4'-P energy: -92.125 tors. eta vs tors. theta energy: -154.675 Dist. restrs. and SS energy: 14.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -2010.144462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.144462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.534106 (E_RNA) where: Base-Base interactions energy: -1419.338 where: short stacking energy: -579.808 Base-Backbone interact. energy: -4.096 local terms energy: -598.100154 where: bonds (distance) C4'-P energy: -110.003 bonds (distance) P-C4' energy: -126.313 flat angles C4'-P-C4' energy: -127.318 flat angles P-C4'-P energy: -68.496 tors. eta vs tors. theta energy: -165.970 Dist. restrs. and SS energy: 11.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -1719.838588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.838588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.000480 (E_RNA) where: Base-Base interactions energy: -1177.959 where: short stacking energy: -508.399 Base-Backbone interact. energy: 5.735 local terms energy: -576.776026 where: bonds (distance) C4'-P energy: -114.922 bonds (distance) P-C4' energy: -122.939 flat angles C4'-P-C4' energy: -138.670 flat angles P-C4'-P energy: -79.713 tors. eta vs tors. theta energy: -120.531 Dist. restrs. and SS energy: 29.162 (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: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1586.845544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.845544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.972200 (E_RNA) where: Base-Base interactions energy: -1083.743 where: short stacking energy: -475.770 Base-Backbone interact. energy: 4.927 local terms energy: -537.156013 where: bonds (distance) C4'-P energy: -98.554 bonds (distance) P-C4' energy: -124.594 flat angles C4'-P-C4' energy: -119.619 flat angles P-C4'-P energy: -68.012 tors. eta vs tors. theta energy: -126.378 Dist. restrs. and SS energy: 29.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2455.376187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.376187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.947027 (E_RNA) where: Base-Base interactions energy: -1731.564 where: short stacking energy: -738.533 Base-Backbone interact. energy: -2.659 local terms energy: -728.723763 where: bonds (distance) C4'-P energy: -143.871 bonds (distance) P-C4' energy: -137.078 flat angles C4'-P-C4' energy: -151.430 flat angles P-C4'-P energy: -101.685 tors. eta vs tors. theta energy: -194.660 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -2457.032203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.032203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.867413 (E_RNA) where: Base-Base interactions energy: -1703.962 where: short stacking energy: -739.617 Base-Backbone interact. energy: -0.967 local terms energy: -756.938293 where: bonds (distance) C4'-P energy: -131.670 bonds (distance) P-C4' energy: -134.140 flat angles C4'-P-C4' energy: -161.382 flat angles P-C4'-P energy: -108.706 tors. eta vs tors. theta energy: -221.040 Dist. restrs. and SS energy: 4.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -2260.514544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.514544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.000232 (E_RNA) where: Base-Base interactions energy: -1561.695 where: short stacking energy: -683.293 Base-Backbone interact. energy: -2.559 local terms energy: -704.745566 where: bonds (distance) C4'-P energy: -128.372 bonds (distance) P-C4' energy: -137.059 flat angles C4'-P-C4' energy: -157.944 flat angles P-C4'-P energy: -101.594 tors. eta vs tors. theta energy: -179.778 Dist. restrs. and SS energy: 8.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -2173.966851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.966851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.664529 (E_RNA) where: Base-Base interactions energy: -1502.800 where: short stacking energy: -655.835 Base-Backbone interact. energy: -0.959 local terms energy: -684.905842 where: bonds (distance) C4'-P energy: -123.549 bonds (distance) P-C4' energy: -130.715 flat angles C4'-P-C4' energy: -146.792 flat angles P-C4'-P energy: -106.568 tors. eta vs tors. theta energy: -177.282 Dist. restrs. and SS energy: 14.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -2030.768307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.768307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.711950 (E_RNA) where: Base-Base interactions energy: -1448.329 where: short stacking energy: -630.406 Base-Backbone interact. energy: 0.255 local terms energy: -595.638189 where: bonds (distance) C4'-P energy: -103.946 bonds (distance) P-C4' energy: -112.604 flat angles C4'-P-C4' energy: -136.602 flat angles P-C4'-P energy: -80.141 tors. eta vs tors. theta energy: -162.345 Dist. restrs. and SS energy: 12.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -2008.322239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.322239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.430733 (E_RNA) where: Base-Base interactions energy: -1405.912 where: short stacking energy: -606.964 Base-Backbone interact. energy: -3.203 local terms energy: -606.316047 where: bonds (distance) C4'-P energy: -117.493 bonds (distance) P-C4' energy: -117.594 flat angles C4'-P-C4' energy: -125.414 flat angles P-C4'-P energy: -81.547 tors. eta vs tors. theta energy: -164.268 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -1725.630349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.630349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.747995 (E_RNA) where: Base-Base interactions energy: -1194.804 where: short stacking energy: -495.095 Base-Backbone interact. energy: -0.341 local terms energy: -561.603463 where: bonds (distance) C4'-P energy: -130.937 bonds (distance) P-C4' energy: -115.801 flat angles C4'-P-C4' energy: -122.593 flat angles P-C4'-P energy: -67.253 tors. eta vs tors. theta energy: -125.020 Dist. restrs. and SS energy: 31.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1585.272157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.272157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.525831 (E_RNA) where: Base-Base interactions energy: -1107.335 where: short stacking energy: -465.871 Base-Backbone interact. energy: 3.120 local terms energy: -511.310999 where: bonds (distance) C4'-P energy: -114.455 bonds (distance) P-C4' energy: -117.265 flat angles C4'-P-C4' energy: -117.196 flat angles P-C4'-P energy: -53.511 tors. eta vs tors. theta energy: -108.885 Dist. restrs. and SS energy: 30.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2478.502306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.502306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.274969 (E_RNA) where: Base-Base interactions energy: -1705.543 where: short stacking energy: -732.713 Base-Backbone interact. energy: -5.206 local terms energy: -776.526133 where: bonds (distance) C4'-P energy: -144.565 bonds (distance) P-C4' energy: -146.278 flat angles C4'-P-C4' energy: -166.082 flat angles P-C4'-P energy: -121.296 tors. eta vs tors. theta energy: -198.305 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -2427.015041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.015041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.733102 (E_RNA) where: Base-Base interactions energy: -1673.551 where: short stacking energy: -717.915 Base-Backbone interact. energy: -4.728 local terms energy: -754.453351 where: bonds (distance) C4'-P energy: -120.609 bonds (distance) P-C4' energy: -148.947 flat angles C4'-P-C4' energy: -167.404 flat angles P-C4'-P energy: -107.497 tors. eta vs tors. theta energy: -209.996 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: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -2285.586055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.586055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.539560 (E_RNA) where: Base-Base interactions energy: -1584.602 where: short stacking energy: -703.644 Base-Backbone interact. energy: -2.570 local terms energy: -706.367238 where: bonds (distance) C4'-P energy: -127.367 bonds (distance) P-C4' energy: -131.802 flat angles C4'-P-C4' energy: -156.068 flat angles P-C4'-P energy: -101.906 tors. eta vs tors. theta energy: -189.224 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -2162.720302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.720302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.173333 (E_RNA) where: Base-Base interactions energy: -1496.059 where: short stacking energy: -690.610 Base-Backbone interact. energy: -1.953 local terms energy: -678.161673 where: bonds (distance) C4'-P energy: -117.100 bonds (distance) P-C4' energy: -144.939 flat angles C4'-P-C4' energy: -133.265 flat angles P-C4'-P energy: -87.115 tors. eta vs tors. theta energy: -195.743 Dist. restrs. and SS energy: 13.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -2087.237753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.237753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.504025 (E_RNA) where: Base-Base interactions energy: -1478.304 where: short stacking energy: -626.732 Base-Backbone interact. energy: -0.647 local terms energy: -618.553188 where: bonds (distance) C4'-P energy: -102.309 bonds (distance) P-C4' energy: -118.001 flat angles C4'-P-C4' energy: -143.431 flat angles P-C4'-P energy: -89.036 tors. eta vs tors. theta energy: -165.777 Dist. restrs. and SS energy: 10.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -1982.916091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.916091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.853400 (E_RNA) where: Base-Base interactions energy: -1383.390 where: short stacking energy: -589.285 Base-Backbone interact. energy: -1.755 local terms energy: -608.707920 where: bonds (distance) C4'-P energy: -106.533 bonds (distance) P-C4' energy: -121.307 flat angles C4'-P-C4' energy: -131.277 flat angles P-C4'-P energy: -85.922 tors. eta vs tors. theta energy: -163.669 Dist. restrs. and SS energy: 10.937 (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: 5 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -1677.695897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.695897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.794481 (E_RNA) where: Base-Base interactions energy: -1159.019 where: short stacking energy: -493.197 Base-Backbone interact. energy: 8.654 local terms energy: -564.429219 where: bonds (distance) C4'-P energy: -117.593 bonds (distance) P-C4' energy: -130.868 flat angles C4'-P-C4' energy: -119.845 flat angles P-C4'-P energy: -73.356 tors. eta vs tors. theta energy: -122.767 Dist. restrs. and SS energy: 37.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1683.824697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.824697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.400404 (E_RNA) where: Base-Base interactions energy: -1158.730 where: short stacking energy: -517.049 Base-Backbone interact. energy: 3.905 local terms energy: -560.575567 where: bonds (distance) C4'-P energy: -120.974 bonds (distance) P-C4' energy: -96.186 flat angles C4'-P-C4' energy: -131.613 flat angles P-C4'-P energy: -69.539 tors. eta vs tors. theta energy: -142.263 Dist. restrs. and SS energy: 31.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2448.496398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.496398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.312163 (E_RNA) where: Base-Base interactions energy: -1700.663 where: short stacking energy: -743.935 Base-Backbone interact. energy: 0.005 local terms energy: -751.654228 where: bonds (distance) C4'-P energy: -139.068 bonds (distance) P-C4' energy: -155.496 flat angles C4'-P-C4' energy: -155.914 flat angles P-C4'-P energy: -105.132 tors. eta vs tors. theta energy: -196.044 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -2380.899159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.899159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.591860 (E_RNA) where: Base-Base interactions energy: -1654.177 where: short stacking energy: -720.810 Base-Backbone interact. energy: -3.289 local terms energy: -727.126222 where: bonds (distance) C4'-P energy: -111.589 bonds (distance) P-C4' energy: -139.312 flat angles C4'-P-C4' energy: -165.359 flat angles P-C4'-P energy: -111.674 tors. eta vs tors. theta energy: -199.192 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: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -2266.373335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.373335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.373410 (E_RNA) where: Base-Base interactions energy: -1566.859 where: short stacking energy: -690.921 Base-Backbone interact. energy: -2.459 local terms energy: -705.055538 where: bonds (distance) C4'-P energy: -126.613 bonds (distance) P-C4' energy: -135.311 flat angles C4'-P-C4' energy: -162.308 flat angles P-C4'-P energy: -95.401 tors. eta vs tors. theta energy: -185.423 Dist. restrs. and SS energy: 8.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -2160.475002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.475002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.319510 (E_RNA) where: Base-Base interactions energy: -1495.512 where: short stacking energy: -664.355 Base-Backbone interact. energy: -0.724 local terms energy: -678.083081 where: bonds (distance) C4'-P energy: -112.926 bonds (distance) P-C4' energy: -144.731 flat angles C4'-P-C4' energy: -144.209 flat angles P-C4'-P energy: -90.619 tors. eta vs tors. theta energy: -185.597 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: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -2109.618890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.618890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.239238 (E_RNA) where: Base-Base interactions energy: -1469.274 where: short stacking energy: -594.905 Base-Backbone interact. energy: -1.535 local terms energy: -652.429881 where: bonds (distance) C4'-P energy: -98.907 bonds (distance) P-C4' energy: -121.960 flat angles C4'-P-C4' energy: -153.591 flat angles P-C4'-P energy: -105.376 tors. eta vs tors. theta energy: -172.596 Dist. restrs. and SS energy: 13.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -2010.286781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.286781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.929517 (E_RNA) where: Base-Base interactions energy: -1396.765 where: short stacking energy: -596.769 Base-Backbone interact. energy: -3.021 local terms energy: -625.143985 where: bonds (distance) C4'-P energy: -111.407 bonds (distance) P-C4' energy: -129.189 flat angles C4'-P-C4' energy: -135.558 flat angles P-C4'-P energy: -82.735 tors. eta vs tors. theta energy: -166.254 Dist. restrs. and SS energy: 14.643 (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: 5 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -1667.980575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.980575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.237185 (E_RNA) where: Base-Base interactions energy: -1144.587 where: short stacking energy: -480.194 Base-Backbone interact. energy: -2.641 local terms energy: -563.009695 where: bonds (distance) C4'-P energy: -107.098 bonds (distance) P-C4' energy: -126.973 flat angles C4'-P-C4' energy: -113.847 flat angles P-C4'-P energy: -88.133 tors. eta vs tors. theta energy: -126.958 Dist. restrs. and SS energy: 42.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1686.803181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.803181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.556791 (E_RNA) where: Base-Base interactions energy: -1173.100 where: short stacking energy: -501.620 Base-Backbone interact. energy: 0.158 local terms energy: -540.614406 where: bonds (distance) C4'-P energy: -98.890 bonds (distance) P-C4' energy: -118.419 flat angles C4'-P-C4' energy: -128.305 flat angles P-C4'-P energy: -67.358 tors. eta vs tors. theta energy: -127.642 Dist. restrs. and SS energy: 26.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2445.884297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.884297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.786940 (E_RNA) where: Base-Base interactions energy: -1704.499 where: short stacking energy: -716.471 Base-Backbone interact. energy: -3.654 local terms energy: -741.633571 where: bonds (distance) C4'-P energy: -152.039 bonds (distance) P-C4' energy: -144.775 flat angles C4'-P-C4' energy: -162.777 flat angles P-C4'-P energy: -92.988 tors. eta vs tors. theta energy: -189.056 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: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -2429.592294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.592294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.957969 (E_RNA) where: Base-Base interactions energy: -1683.188 where: short stacking energy: -750.462 Base-Backbone interact. energy: -0.134 local terms energy: -755.635809 where: bonds (distance) C4'-P energy: -134.561 bonds (distance) P-C4' energy: -143.818 flat angles C4'-P-C4' energy: -165.716 flat angles P-C4'-P energy: -105.492 tors. eta vs tors. theta energy: -206.048 Dist. restrs. and SS energy: 9.366 (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: 6 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -2265.549556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.549556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.391065 (E_RNA) where: Base-Base interactions energy: -1564.681 where: short stacking energy: -702.494 Base-Backbone interact. energy: 0.178 local terms energy: -711.888032 where: bonds (distance) C4'-P energy: -130.638 bonds (distance) P-C4' energy: -145.615 flat angles C4'-P-C4' energy: -154.318 flat angles P-C4'-P energy: -96.534 tors. eta vs tors. theta energy: -184.784 Dist. restrs. and SS energy: 10.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -2160.776050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.776050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.625453 (E_RNA) where: Base-Base interactions energy: -1501.242 where: short stacking energy: -664.010 Base-Backbone interact. energy: -1.586 local terms energy: -669.798418 where: bonds (distance) C4'-P energy: -121.755 bonds (distance) P-C4' energy: -119.014 flat angles C4'-P-C4' energy: -141.006 flat angles P-C4'-P energy: -95.727 tors. eta vs tors. theta energy: -192.297 Dist. restrs. and SS energy: 11.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -2087.283646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.283646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.230572 (E_RNA) where: Base-Base interactions energy: -1455.909 where: short stacking energy: -626.167 Base-Backbone interact. energy: -3.362 local terms energy: -645.958821 where: bonds (distance) C4'-P energy: -110.694 bonds (distance) P-C4' energy: -120.937 flat angles C4'-P-C4' energy: -143.730 flat angles P-C4'-P energy: -100.395 tors. eta vs tors. theta energy: -170.202 Dist. restrs. and SS energy: 17.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -2016.227509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.227509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.177720 (E_RNA) where: Base-Base interactions energy: -1449.162 where: short stacking energy: -620.183 Base-Backbone interact. energy: -3.212 local terms energy: -574.803896 where: bonds (distance) C4'-P energy: -105.529 bonds (distance) P-C4' energy: -91.455 flat angles C4'-P-C4' energy: -147.891 flat angles P-C4'-P energy: -63.927 tors. eta vs tors. theta energy: -166.002 Dist. restrs. and SS energy: 10.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -1728.027005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.027005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.346450 (E_RNA) where: Base-Base interactions energy: -1196.273 where: short stacking energy: -519.569 Base-Backbone interact. energy: -1.139 local terms energy: -563.934934 where: bonds (distance) C4'-P energy: -99.057 bonds (distance) P-C4' energy: -114.035 flat angles C4'-P-C4' energy: -119.683 flat angles P-C4'-P energy: -88.399 tors. eta vs tors. theta energy: -142.761 Dist. restrs. and SS energy: 33.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1663.553525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.553525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.029540 (E_RNA) where: Base-Base interactions energy: -1163.017 where: short stacking energy: -465.440 Base-Backbone interact. energy: -1.887 local terms energy: -533.124967 where: bonds (distance) C4'-P energy: -106.596 bonds (distance) P-C4' energy: -123.774 flat angles C4'-P-C4' energy: -125.237 flat angles P-C4'-P energy: -62.810 tors. eta vs tors. theta energy: -114.708 Dist. restrs. and SS energy: 34.476 (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: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2425.712323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.712323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.138730 (E_RNA) where: Base-Base interactions energy: -1694.210 where: short stacking energy: -726.167 Base-Backbone interact. energy: -4.787 local terms energy: -734.142093 where: bonds (distance) C4'-P energy: -146.128 bonds (distance) P-C4' energy: -139.689 flat angles C4'-P-C4' energy: -155.851 flat angles P-C4'-P energy: -105.172 tors. eta vs tors. theta energy: -187.301 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -2420.500329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.500329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.908433 (E_RNA) where: Base-Base interactions energy: -1678.292 where: short stacking energy: -738.849 Base-Backbone interact. energy: -3.527 local terms energy: -746.089046 where: bonds (distance) C4'-P energy: -145.741 bonds (distance) P-C4' energy: -128.475 flat angles C4'-P-C4' energy: -165.027 flat angles P-C4'-P energy: -103.479 tors. eta vs tors. theta energy: -203.367 Dist. restrs. and SS energy: 7.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -2289.078687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.078687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.522697 (E_RNA) where: Base-Base interactions energy: -1592.667 where: short stacking energy: -697.529 Base-Backbone interact. energy: -3.915 local terms energy: -700.940475 where: bonds (distance) C4'-P energy: -127.776 bonds (distance) P-C4' energy: -130.764 flat angles C4'-P-C4' energy: -146.516 flat angles P-C4'-P energy: -108.414 tors. eta vs tors. theta energy: -187.470 Dist. restrs. and SS energy: 8.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -2158.377913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.377913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.921447 (E_RNA) where: Base-Base interactions energy: -1509.204 where: short stacking energy: -668.495 Base-Backbone interact. energy: -2.406 local terms energy: -659.311611 where: bonds (distance) C4'-P energy: -103.276 bonds (distance) P-C4' energy: -129.125 flat angles C4'-P-C4' energy: -147.369 flat angles P-C4'-P energy: -91.298 tors. eta vs tors. theta energy: -188.243 Dist. restrs. and SS energy: 12.544 (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: 4 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -2167.344147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.344147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.682197 (E_RNA) where: Base-Base interactions energy: -1527.587 where: short stacking energy: -673.243 Base-Backbone interact. energy: -2.707 local terms energy: -653.387623 where: bonds (distance) C4'-P energy: -108.131 bonds (distance) P-C4' energy: -128.992 flat angles C4'-P-C4' energy: -144.181 flat angles P-C4'-P energy: -87.447 tors. eta vs tors. theta energy: -184.637 Dist. restrs. and SS energy: 16.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -2004.245900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.245900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.703423 (E_RNA) where: Base-Base interactions energy: -1380.457 where: short stacking energy: -580.508 Base-Backbone interact. energy: -0.558 local terms energy: -637.688299 where: bonds (distance) C4'-P energy: -130.227 bonds (distance) P-C4' energy: -131.139 flat angles C4'-P-C4' energy: -143.665 flat angles P-C4'-P energy: -81.009 tors. eta vs tors. theta energy: -151.649 Dist. restrs. and SS energy: 14.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -1737.881396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.881396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.688804 (E_RNA) where: Base-Base interactions energy: -1218.247 where: short stacking energy: -522.619 Base-Backbone interact. energy: -3.142 local terms energy: -549.300528 where: bonds (distance) C4'-P energy: -123.038 bonds (distance) P-C4' energy: -107.651 flat angles C4'-P-C4' energy: -116.661 flat angles P-C4'-P energy: -67.573 tors. eta vs tors. theta energy: -134.378 Dist. restrs. and SS energy: 32.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1652.384865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.384865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.718068 (E_RNA) where: Base-Base interactions energy: -1142.697 where: short stacking energy: -470.122 Base-Backbone interact. energy: -3.169 local terms energy: -530.851957 where: bonds (distance) C4'-P energy: -119.457 bonds (distance) P-C4' energy: -110.899 flat angles C4'-P-C4' energy: -105.260 flat angles P-C4'-P energy: -75.656 tors. eta vs tors. theta energy: -119.581 Dist. restrs. and SS energy: 24.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2503.622382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.622382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.188933 (E_RNA) where: Base-Base interactions energy: -1708.758 where: short stacking energy: -743.313 Base-Backbone interact. energy: 0.747 local terms energy: -801.178205 where: bonds (distance) C4'-P energy: -146.212 bonds (distance) P-C4' energy: -153.475 flat angles C4'-P-C4' energy: -169.759 flat angles P-C4'-P energy: -119.888 tors. eta vs tors. theta energy: -211.844 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: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -2387.565146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.565146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.611449 (E_RNA) where: Base-Base interactions energy: -1634.092 where: short stacking energy: -671.309 Base-Backbone interact. energy: -4.727 local terms energy: -753.792069 where: bonds (distance) C4'-P energy: -154.501 bonds (distance) P-C4' energy: -147.475 flat angles C4'-P-C4' energy: -158.562 flat angles P-C4'-P energy: -108.672 tors. eta vs tors. theta energy: -184.582 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: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -2295.412941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.412941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.382271 (E_RNA) where: Base-Base interactions energy: -1575.776 where: short stacking energy: -700.121 Base-Backbone interact. energy: 1.074 local terms energy: -727.680604 where: bonds (distance) C4'-P energy: -121.725 bonds (distance) P-C4' energy: -140.184 flat angles C4'-P-C4' energy: -158.499 flat angles P-C4'-P energy: -106.420 tors. eta vs tors. theta energy: -200.852 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -2161.465515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.465515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.873266 (E_RNA) where: Base-Base interactions energy: -1440.100 where: short stacking energy: -656.012 Base-Backbone interact. energy: 1.135 local terms energy: -736.907923 where: bonds (distance) C4'-P energy: -131.176 bonds (distance) P-C4' energy: -144.018 flat angles C4'-P-C4' energy: -166.841 flat angles P-C4'-P energy: -106.964 tors. eta vs tors. theta energy: -187.909 Dist. restrs. and SS energy: 14.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -2070.665857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.665857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.197555 (E_RNA) where: Base-Base interactions energy: -1439.430 where: short stacking energy: -634.665 Base-Backbone interact. energy: -3.473 local terms energy: -635.295130 where: bonds (distance) C4'-P energy: -120.797 bonds (distance) P-C4' energy: -118.230 flat angles C4'-P-C4' energy: -126.658 flat angles P-C4'-P energy: -94.715 tors. eta vs tors. theta energy: -174.895 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -2038.502742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.502742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.570402 (E_RNA) where: Base-Base interactions energy: -1444.149 where: short stacking energy: -614.395 Base-Backbone interact. energy: -0.251 local terms energy: -608.170734 where: bonds (distance) C4'-P energy: -115.140 bonds (distance) P-C4' energy: -107.965 flat angles C4'-P-C4' energy: -147.178 flat angles P-C4'-P energy: -73.476 tors. eta vs tors. theta energy: -164.412 Dist. restrs. and SS energy: 14.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -1734.847711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.847711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.806457 (E_RNA) where: Base-Base interactions energy: -1213.410 where: short stacking energy: -507.776 Base-Backbone interact. energy: 0.320 local terms energy: -543.716632 where: bonds (distance) C4'-P energy: -114.702 bonds (distance) P-C4' energy: -117.005 flat angles C4'-P-C4' energy: -125.837 flat angles P-C4'-P energy: -56.234 tors. eta vs tors. theta energy: -129.939 Dist. restrs. and SS energy: 21.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1643.084182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.084182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.416374 (E_RNA) where: Base-Base interactions energy: -1184.825 where: short stacking energy: -479.297 Base-Backbone interact. energy: -4.934 local terms energy: -479.656794 where: bonds (distance) C4'-P energy: -114.247 bonds (distance) P-C4' energy: -81.429 flat angles C4'-P-C4' energy: -105.163 flat angles P-C4'-P energy: -51.875 tors. eta vs tors. theta energy: -126.942 Dist. restrs. and SS energy: 26.332 (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: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2508.459958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.459958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.670923 (E_RNA) where: Base-Base interactions energy: -1719.416 where: short stacking energy: -783.120 Base-Backbone interact. energy: -2.640 local terms energy: -792.615395 where: bonds (distance) C4'-P energy: -145.766 bonds (distance) P-C4' energy: -150.942 flat angles C4'-P-C4' energy: -165.868 flat angles P-C4'-P energy: -108.711 tors. eta vs tors. theta energy: -221.328 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -2366.867990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.867990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.971586 (E_RNA) where: Base-Base interactions energy: -1650.671 where: short stacking energy: -689.267 Base-Backbone interact. energy: -6.144 local terms energy: -714.156709 where: bonds (distance) C4'-P energy: -142.964 bonds (distance) P-C4' energy: -138.530 flat angles C4'-P-C4' energy: -149.963 flat angles P-C4'-P energy: -95.799 tors. eta vs tors. theta energy: -186.900 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -2281.324358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.324358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.015122 (E_RNA) where: Base-Base interactions energy: -1570.495 where: short stacking energy: -694.679 Base-Backbone interact. energy: 1.484 local terms energy: -723.004459 where: bonds (distance) C4'-P energy: -126.538 bonds (distance) P-C4' energy: -154.730 flat angles C4'-P-C4' energy: -158.949 flat angles P-C4'-P energy: -87.878 tors. eta vs tors. theta energy: -194.910 Dist. restrs. and SS energy: 10.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -2199.122128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.122128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.152098 (E_RNA) where: Base-Base interactions energy: -1531.740 where: short stacking energy: -663.568 Base-Backbone interact. energy: 1.762 local terms energy: -682.174392 where: bonds (distance) C4'-P energy: -122.326 bonds (distance) P-C4' energy: -127.155 flat angles C4'-P-C4' energy: -154.295 flat angles P-C4'-P energy: -104.881 tors. eta vs tors. theta energy: -173.518 Dist. restrs. and SS energy: 13.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -2117.035777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.035777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.854570 (E_RNA) where: Base-Base interactions energy: -1460.625 where: short stacking energy: -637.911 Base-Backbone interact. energy: 1.228 local terms energy: -665.457944 where: bonds (distance) C4'-P energy: -128.020 bonds (distance) P-C4' energy: -137.667 flat angles C4'-P-C4' energy: -147.917 flat angles P-C4'-P energy: -84.601 tors. eta vs tors. theta energy: -167.253 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -2009.466693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.466693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.175498 (E_RNA) where: Base-Base interactions energy: -1423.910 where: short stacking energy: -642.507 Base-Backbone interact. energy: -1.704 local terms energy: -599.561001 where: bonds (distance) C4'-P energy: -113.538 bonds (distance) P-C4' energy: -117.895 flat angles C4'-P-C4' energy: -127.364 flat angles P-C4'-P energy: -73.535 tors. eta vs tors. theta energy: -167.229 Dist. restrs. and SS energy: 15.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -1756.785894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.785894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.072622 (E_RNA) where: Base-Base interactions energy: -1196.152 where: short stacking energy: -528.924 Base-Backbone interact. energy: -1.920 local terms energy: -587.000757 where: bonds (distance) C4'-P energy: -116.573 bonds (distance) P-C4' energy: -126.595 flat angles C4'-P-C4' energy: -144.002 flat angles P-C4'-P energy: -74.621 tors. eta vs tors. theta energy: -125.210 Dist. restrs. and SS energy: 28.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1685.625900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.625900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.646314 (E_RNA) where: Base-Base interactions energy: -1190.879 where: short stacking energy: -493.799 Base-Backbone interact. energy: -0.837 local terms energy: -520.930210 where: bonds (distance) C4'-P energy: -110.916 bonds (distance) P-C4' energy: -89.687 flat angles C4'-P-C4' energy: -118.577 flat angles P-C4'-P energy: -68.814 tors. eta vs tors. theta energy: -132.937 Dist. restrs. and SS energy: 27.020 (S_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: 252 Temperature: 0.900000 Total energy: -2482.641298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.641298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.984648 (E_RNA) where: Base-Base interactions energy: -1692.658 where: short stacking energy: -750.343 Base-Backbone interact. energy: -3.465 local terms energy: -791.862071 where: bonds (distance) C4'-P energy: -153.871 bonds (distance) P-C4' energy: -146.614 flat angles C4'-P-C4' energy: -167.093 flat angles P-C4'-P energy: -112.009 tors. eta vs tors. theta energy: -212.275 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -2415.125362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.125362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.589267 (E_RNA) where: Base-Base interactions energy: -1703.074 where: short stacking energy: -726.244 Base-Backbone interact. energy: -2.539 local terms energy: -713.976071 where: bonds (distance) C4'-P energy: -138.641 bonds (distance) P-C4' energy: -142.714 flat angles C4'-P-C4' energy: -146.932 flat angles P-C4'-P energy: -98.568 tors. eta vs tors. theta energy: -187.121 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: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -2314.408192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.408192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.022803 (E_RNA) where: Base-Base interactions energy: -1585.766 where: short stacking energy: -687.662 Base-Backbone interact. energy: -1.017 local terms energy: -736.240463 where: bonds (distance) C4'-P energy: -152.235 bonds (distance) P-C4' energy: -160.165 flat angles C4'-P-C4' energy: -135.707 flat angles P-C4'-P energy: -90.527 tors. eta vs tors. theta energy: -197.607 Dist. restrs. and SS energy: 8.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -2149.424730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.424730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.034135 (E_RNA) where: Base-Base interactions energy: -1499.599 where: short stacking energy: -642.370 Base-Backbone interact. energy: -1.427 local terms energy: -656.008350 where: bonds (distance) C4'-P energy: -118.662 bonds (distance) P-C4' energy: -121.702 flat angles C4'-P-C4' energy: -150.143 flat angles P-C4'-P energy: -80.238 tors. eta vs tors. theta energy: -185.263 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -2135.944082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.944082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.847121 (E_RNA) where: Base-Base interactions energy: -1475.559 where: short stacking energy: -658.073 Base-Backbone interact. energy: -2.025 local terms energy: -667.263007 where: bonds (distance) C4'-P energy: -124.035 bonds (distance) P-C4' energy: -129.720 flat angles C4'-P-C4' energy: -139.083 flat angles P-C4'-P energy: -83.589 tors. eta vs tors. theta energy: -190.837 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -1955.211463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.211463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.194323 (E_RNA) where: Base-Base interactions energy: -1356.907 where: short stacking energy: -592.974 Base-Backbone interact. energy: -1.800 local terms energy: -608.487808 where: bonds (distance) C4'-P energy: -119.601 bonds (distance) P-C4' energy: -113.922 flat angles C4'-P-C4' energy: -132.082 flat angles P-C4'-P energy: -74.500 tors. eta vs tors. theta energy: -168.384 Dist. restrs. and SS energy: 11.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -1748.302751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.302751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.215252 (E_RNA) where: Base-Base interactions energy: -1224.521 where: short stacking energy: -505.383 Base-Backbone interact. energy: -0.465 local terms energy: -546.229137 where: bonds (distance) C4'-P energy: -107.188 bonds (distance) P-C4' energy: -118.627 flat angles C4'-P-C4' energy: -130.717 flat angles P-C4'-P energy: -70.709 tors. eta vs tors. theta energy: -118.988 Dist. restrs. and SS energy: 22.913 (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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1651.610924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.610924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.655094 (E_RNA) where: Base-Base interactions energy: -1140.161 where: short stacking energy: -484.372 Base-Backbone interact. energy: 2.639 local terms energy: -548.133220 where: bonds (distance) C4'-P energy: -128.901 bonds (distance) P-C4' energy: -113.868 flat angles C4'-P-C4' energy: -120.732 flat angles P-C4'-P energy: -62.877 tors. eta vs tors. theta energy: -121.756 Dist. restrs. and SS energy: 34.044 (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: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2440.463485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.463485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.218359 (E_RNA) where: Base-Base interactions energy: -1641.055 where: short stacking energy: -727.007 Base-Backbone interact. energy: 0.023 local terms energy: -808.185752 where: bonds (distance) C4'-P energy: -160.319 bonds (distance) P-C4' energy: -147.881 flat angles C4'-P-C4' energy: -173.511 flat angles P-C4'-P energy: -114.016 tors. eta vs tors. theta energy: -212.460 Dist. restrs. and SS energy: 8.755 (S_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: 253 Temperature: 0.964286 Total energy: -2418.648617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.648617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.756048 (E_RNA) where: Base-Base interactions energy: -1673.564 where: short stacking energy: -722.833 Base-Backbone interact. energy: -3.916 local terms energy: -747.276124 where: bonds (distance) C4'-P energy: -158.890 bonds (distance) P-C4' energy: -135.934 flat angles C4'-P-C4' energy: -159.618 flat angles P-C4'-P energy: -97.367 tors. eta vs tors. theta energy: -195.466 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -2315.624216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.624216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.948548 (E_RNA) where: Base-Base interactions energy: -1603.380 where: short stacking energy: -694.369 Base-Backbone interact. energy: 1.419 local terms energy: -721.987708 where: bonds (distance) C4'-P energy: -123.582 bonds (distance) P-C4' energy: -137.864 flat angles C4'-P-C4' energy: -151.941 flat angles P-C4'-P energy: -98.874 tors. eta vs tors. theta energy: -209.727 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -2157.412093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.412093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.424656 (E_RNA) where: Base-Base interactions energy: -1493.840 where: short stacking energy: -656.840 Base-Backbone interact. energy: -2.473 local terms energy: -671.112511 where: bonds (distance) C4'-P energy: -114.705 bonds (distance) P-C4' energy: -122.919 flat angles C4'-P-C4' energy: -146.457 flat angles P-C4'-P energy: -101.288 tors. eta vs tors. theta energy: -185.744 Dist. restrs. and SS energy: 10.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -2088.922903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.922903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.268382 (E_RNA) where: Base-Base interactions energy: -1448.881 where: short stacking energy: -625.549 Base-Backbone interact. energy: -2.059 local terms energy: -651.329150 where: bonds (distance) C4'-P energy: -122.280 bonds (distance) P-C4' energy: -116.131 flat angles C4'-P-C4' energy: -148.582 flat angles P-C4'-P energy: -91.377 tors. eta vs tors. theta energy: -172.960 Dist. restrs. and SS energy: 13.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -1948.502623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.502623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.379535 (E_RNA) where: Base-Base interactions energy: -1323.690 where: short stacking energy: -554.818 Base-Backbone interact. energy: -4.436 local terms energy: -631.252958 where: bonds (distance) C4'-P energy: -133.259 bonds (distance) P-C4' energy: -137.546 flat angles C4'-P-C4' energy: -135.317 flat angles P-C4'-P energy: -73.101 tors. eta vs tors. theta energy: -152.030 Dist. restrs. and SS energy: 10.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -1808.814332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.814332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.955234 (E_RNA) where: Base-Base interactions energy: -1247.690 where: short stacking energy: -517.436 Base-Backbone interact. energy: 4.000 local terms energy: -585.265136 where: bonds (distance) C4'-P energy: -108.896 bonds (distance) P-C4' energy: -123.084 flat angles C4'-P-C4' energy: -137.378 flat angles P-C4'-P energy: -71.018 tors. eta vs tors. theta energy: -144.889 Dist. restrs. and SS energy: 20.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1679.027521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.027521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.667820 (E_RNA) where: Base-Base interactions energy: -1187.201 where: short stacking energy: -483.869 Base-Backbone interact. energy: -2.509 local terms energy: -529.957600 where: bonds (distance) C4'-P energy: -99.694 bonds (distance) P-C4' energy: -104.768 flat angles C4'-P-C4' energy: -137.454 flat angles P-C4'-P energy: -69.676 tors. eta vs tors. theta energy: -118.367 Dist. restrs. and SS energy: 40.640 (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: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2458.546475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.546475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.742431 (E_RNA) where: Base-Base interactions energy: -1722.489 where: short stacking energy: -741.991 Base-Backbone interact. energy: 0.692 local terms energy: -742.944881 where: bonds (distance) C4'-P energy: -138.414 bonds (distance) P-C4' energy: -147.437 flat angles C4'-P-C4' energy: -150.806 flat angles P-C4'-P energy: -110.411 tors. eta vs tors. theta energy: -195.877 Dist. restrs. and SS energy: 6.196 (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: 254 Temperature: 0.964286 Total energy: -2409.607809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.607809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.682437 (E_RNA) where: Base-Base interactions energy: -1633.627 where: short stacking energy: -728.510 Base-Backbone interact. energy: -4.617 local terms energy: -780.438318 where: bonds (distance) C4'-P energy: -144.060 bonds (distance) P-C4' energy: -155.329 flat angles C4'-P-C4' energy: -165.303 flat angles P-C4'-P energy: -101.036 tors. eta vs tors. theta energy: -214.711 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -2335.966451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.966451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.614358 (E_RNA) where: Base-Base interactions energy: -1603.251 where: short stacking energy: -700.411 Base-Backbone interact. energy: -3.541 local terms energy: -736.822181 where: bonds (distance) C4'-P energy: -141.585 bonds (distance) P-C4' energy: -132.716 flat angles C4'-P-C4' energy: -147.566 flat angles P-C4'-P energy: -102.538 tors. eta vs tors. theta energy: -212.417 Dist. restrs. and SS energy: 7.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -2128.363724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.363724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.911038 (E_RNA) where: Base-Base interactions energy: -1460.773 where: short stacking energy: -650.689 Base-Backbone interact. energy: -1.493 local terms energy: -675.645165 where: bonds (distance) C4'-P energy: -111.775 bonds (distance) P-C4' energy: -127.414 flat angles C4'-P-C4' energy: -153.946 flat angles P-C4'-P energy: -111.900 tors. eta vs tors. theta energy: -170.611 Dist. restrs. and SS energy: 9.547 (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: 3 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -2070.360353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.360353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.571087 (E_RNA) where: Base-Base interactions energy: -1459.187 where: short stacking energy: -626.841 Base-Backbone interact. energy: -0.921 local terms energy: -622.463409 where: bonds (distance) C4'-P energy: -101.807 bonds (distance) P-C4' energy: -126.545 flat angles C4'-P-C4' energy: -131.773 flat angles P-C4'-P energy: -95.662 tors. eta vs tors. theta energy: -166.675 Dist. restrs. and SS energy: 12.211 (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: 254 Temperature: 1.221429 Total energy: -2003.985704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.985704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.413323 (E_RNA) where: Base-Base interactions energy: -1411.591 where: short stacking energy: -593.598 Base-Backbone interact. energy: -3.643 local terms energy: -599.179234 where: bonds (distance) C4'-P energy: -95.522 bonds (distance) P-C4' energy: -99.060 flat angles C4'-P-C4' energy: -143.772 flat angles P-C4'-P energy: -101.160 tors. eta vs tors. theta energy: -159.665 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -1770.395944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.395944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.780745 (E_RNA) where: Base-Base interactions energy: -1224.648 where: short stacking energy: -528.152 Base-Backbone interact. energy: -1.967 local terms energy: -567.165707 where: bonds (distance) C4'-P energy: -111.740 bonds (distance) P-C4' energy: -127.270 flat angles C4'-P-C4' energy: -137.584 flat angles P-C4'-P energy: -51.100 tors. eta vs tors. theta energy: -139.471 Dist. restrs. and SS energy: 23.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1665.469912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.469912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.281663 (E_RNA) where: Base-Base interactions energy: -1172.721 where: short stacking energy: -508.735 Base-Backbone interact. energy: -3.024 local terms energy: -524.537463 where: bonds (distance) C4'-P energy: -107.302 bonds (distance) P-C4' energy: -118.146 flat angles C4'-P-C4' energy: -100.684 flat angles P-C4'-P energy: -77.644 tors. eta vs tors. theta energy: -120.761 Dist. restrs. and SS energy: 34.812 (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: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2479.934190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.934190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.694037 (E_RNA) where: Base-Base interactions energy: -1711.989 where: short stacking energy: -745.904 Base-Backbone interact. energy: -4.556 local terms energy: -770.148248 where: bonds (distance) C4'-P energy: -147.387 bonds (distance) P-C4' energy: -168.526 flat angles C4'-P-C4' energy: -147.761 flat angles P-C4'-P energy: -110.747 tors. eta vs tors. theta energy: -195.727 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -2374.062833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.062833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.979111 (E_RNA) where: Base-Base interactions energy: -1624.316 where: short stacking energy: -723.596 Base-Backbone interact. energy: -0.240 local terms energy: -756.423069 where: bonds (distance) C4'-P energy: -141.749 bonds (distance) P-C4' energy: -132.033 flat angles C4'-P-C4' energy: -169.262 flat angles P-C4'-P energy: -107.397 tors. eta vs tors. theta energy: -205.981 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -2313.350519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.350519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.324431 (E_RNA) where: Base-Base interactions energy: -1597.165 where: short stacking energy: -702.019 Base-Backbone interact. energy: -2.622 local terms energy: -722.537247 where: bonds (distance) C4'-P energy: -119.280 bonds (distance) P-C4' energy: -133.325 flat angles C4'-P-C4' energy: -157.271 flat angles P-C4'-P energy: -107.765 tors. eta vs tors. theta energy: -204.896 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: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -2131.434932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.434932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.541906 (E_RNA) where: Base-Base interactions energy: -1464.524 where: short stacking energy: -655.131 Base-Backbone interact. energy: -0.205 local terms energy: -683.812941 where: bonds (distance) C4'-P energy: -123.459 bonds (distance) P-C4' energy: -137.862 flat angles C4'-P-C4' energy: -144.708 flat angles P-C4'-P energy: -96.995 tors. eta vs tors. theta energy: -180.789 Dist. restrs. and SS energy: 17.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -2081.775861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.775861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.364720 (E_RNA) where: Base-Base interactions energy: -1415.942 where: short stacking energy: -605.246 Base-Backbone interact. energy: -4.023 local terms energy: -669.400117 where: bonds (distance) C4'-P energy: -112.240 bonds (distance) P-C4' energy: -136.986 flat angles C4'-P-C4' energy: -143.613 flat angles P-C4'-P energy: -96.094 tors. eta vs tors. theta energy: -180.468 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -2020.984706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.984706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.920539 (E_RNA) where: Base-Base interactions energy: -1406.129 where: short stacking energy: -580.152 Base-Backbone interact. energy: -2.796 local terms energy: -627.995836 where: bonds (distance) C4'-P energy: -128.862 bonds (distance) P-C4' energy: -121.989 flat angles C4'-P-C4' energy: -114.770 flat angles P-C4'-P energy: -91.882 tors. eta vs tors. theta energy: -170.493 Dist. restrs. and SS energy: 15.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -1804.559818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.559818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.646959 (E_RNA) where: Base-Base interactions energy: -1249.875 where: short stacking energy: -524.514 Base-Backbone interact. energy: 3.514 local terms energy: -575.285631 where: bonds (distance) C4'-P energy: -114.473 bonds (distance) P-C4' energy: -111.240 flat angles C4'-P-C4' energy: -120.937 flat angles P-C4'-P energy: -80.687 tors. eta vs tors. theta energy: -147.949 Dist. restrs. and SS energy: 17.087 (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: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1732.533290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.533290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.027838 (E_RNA) where: Base-Base interactions energy: -1178.029 where: short stacking energy: -477.738 Base-Backbone interact. energy: 2.047 local terms energy: -580.046062 where: bonds (distance) C4'-P energy: -123.315 bonds (distance) P-C4' energy: -132.888 flat angles C4'-P-C4' energy: -121.874 flat angles P-C4'-P energy: -76.689 tors. eta vs tors. theta energy: -125.280 Dist. restrs. and SS energy: 23.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2450.474869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.474869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.675238 (E_RNA) where: Base-Base interactions energy: -1686.022 where: short stacking energy: -740.746 Base-Backbone interact. energy: -1.170 local terms energy: -773.482943 where: bonds (distance) C4'-P energy: -143.817 bonds (distance) P-C4' energy: -148.734 flat angles C4'-P-C4' energy: -171.889 flat angles P-C4'-P energy: -107.646 tors. eta vs tors. theta energy: -201.396 Dist. restrs. and SS energy: 10.200 (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: 2 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -2391.942256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.942256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.889617 (E_RNA) where: Base-Base interactions energy: -1659.433 where: short stacking energy: -747.501 Base-Backbone interact. energy: -1.473 local terms energy: -738.983956 where: bonds (distance) C4'-P energy: -137.241 bonds (distance) P-C4' energy: -134.974 flat angles C4'-P-C4' energy: -166.600 flat angles P-C4'-P energy: -90.850 tors. eta vs tors. theta energy: -209.319 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -2284.624034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.624034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.857683 (E_RNA) where: Base-Base interactions energy: -1580.557 where: short stacking energy: -692.388 Base-Backbone interact. energy: -0.376 local terms energy: -710.924440 where: bonds (distance) C4'-P energy: -125.194 bonds (distance) P-C4' energy: -122.246 flat angles C4'-P-C4' energy: -164.052 flat angles P-C4'-P energy: -99.545 tors. eta vs tors. theta energy: -199.886 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -2114.658145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.658145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.157363 (E_RNA) where: Base-Base interactions energy: -1457.169 where: short stacking energy: -672.865 Base-Backbone interact. energy: -3.379 local terms energy: -668.609807 where: bonds (distance) C4'-P energy: -121.252 bonds (distance) P-C4' energy: -138.820 flat angles C4'-P-C4' energy: -115.718 flat angles P-C4'-P energy: -100.000 tors. eta vs tors. theta energy: -192.820 Dist. restrs. and SS energy: 14.499 (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: 3 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -2100.034420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.034420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.490350 (E_RNA) where: Base-Base interactions energy: -1458.643 where: short stacking energy: -616.084 Base-Backbone interact. energy: -2.726 local terms energy: -651.121683 where: bonds (distance) C4'-P energy: -123.898 bonds (distance) P-C4' energy: -137.009 flat angles C4'-P-C4' energy: -127.160 flat angles P-C4'-P energy: -85.434 tors. eta vs tors. theta energy: -177.622 Dist. restrs. and SS energy: 12.456 (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: 4 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -2014.176297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.176297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.949989 (E_RNA) where: Base-Base interactions energy: -1383.552 where: short stacking energy: -592.442 Base-Backbone interact. energy: 0.538 local terms energy: -644.935512 where: bonds (distance) C4'-P energy: -123.371 bonds (distance) P-C4' energy: -131.161 flat angles C4'-P-C4' energy: -139.294 flat angles P-C4'-P energy: -89.246 tors. eta vs tors. theta energy: -161.864 Dist. restrs. and SS energy: 13.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -1874.556438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.556438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.855660 (E_RNA) where: Base-Base interactions energy: -1283.227 where: short stacking energy: -545.391 Base-Backbone interact. energy: 0.420 local terms energy: -608.048440 where: bonds (distance) C4'-P energy: -112.651 bonds (distance) P-C4' energy: -124.735 flat angles C4'-P-C4' energy: -123.857 flat angles P-C4'-P energy: -94.815 tors. eta vs tors. theta energy: -151.990 Dist. restrs. and SS energy: 16.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1585.720730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.720730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.428266 (E_RNA) where: Base-Base interactions energy: -1107.480 where: short stacking energy: -463.766 Base-Backbone interact. energy: -2.413 local terms energy: -515.535120 where: bonds (distance) C4'-P energy: -117.336 bonds (distance) P-C4' energy: -116.160 flat angles C4'-P-C4' energy: -108.811 flat angles P-C4'-P energy: -60.903 tors. eta vs tors. theta energy: -112.325 Dist. restrs. and SS energy: 39.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2457.610700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.610700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.292670 (E_RNA) where: Base-Base interactions energy: -1708.044 where: short stacking energy: -719.534 Base-Backbone interact. energy: -3.245 local terms energy: -753.003040 where: bonds (distance) C4'-P energy: -131.434 bonds (distance) P-C4' energy: -155.211 flat angles C4'-P-C4' energy: -176.092 flat angles P-C4'-P energy: -99.676 tors. eta vs tors. theta energy: -190.590 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -2398.439949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.439949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.398998 (E_RNA) where: Base-Base interactions energy: -1644.707 where: short stacking energy: -740.596 Base-Backbone interact. energy: -2.197 local terms energy: -758.495416 where: bonds (distance) C4'-P energy: -128.534 bonds (distance) P-C4' energy: -152.928 flat angles C4'-P-C4' energy: -164.617 flat angles P-C4'-P energy: -108.691 tors. eta vs tors. theta energy: -203.726 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -2353.879206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.879206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.982325 (E_RNA) where: Base-Base interactions energy: -1616.442 where: short stacking energy: -703.761 Base-Backbone interact. energy: 2.662 local terms energy: -749.202326 where: bonds (distance) C4'-P energy: -140.994 bonds (distance) P-C4' energy: -134.796 flat angles C4'-P-C4' energy: -162.131 flat angles P-C4'-P energy: -107.829 tors. eta vs tors. theta energy: -203.452 Dist. restrs. and SS energy: 9.103 (S_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: 257 Temperature: 1.092857 Total energy: -2197.606298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.606298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.072772 (E_RNA) where: Base-Base interactions energy: -1529.264 where: short stacking energy: -667.605 Base-Backbone interact. energy: -2.632 local terms energy: -674.177099 where: bonds (distance) C4'-P energy: -125.788 bonds (distance) P-C4' energy: -132.718 flat angles C4'-P-C4' energy: -140.358 flat angles P-C4'-P energy: -95.449 tors. eta vs tors. theta energy: -179.864 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -2047.330270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.330270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.776348 (E_RNA) where: Base-Base interactions energy: -1421.821 where: short stacking energy: -616.233 Base-Backbone interact. energy: -1.475 local terms energy: -635.479798 where: bonds (distance) C4'-P energy: -103.264 bonds (distance) P-C4' energy: -131.865 flat angles C4'-P-C4' energy: -143.484 flat angles P-C4'-P energy: -81.767 tors. eta vs tors. theta energy: -175.099 Dist. restrs. and SS energy: 11.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -2005.488945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.488945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.127938 (E_RNA) where: Base-Base interactions energy: -1401.308 where: short stacking energy: -605.140 Base-Backbone interact. energy: -3.644 local terms energy: -611.175641 where: bonds (distance) C4'-P energy: -106.011 bonds (distance) P-C4' energy: -114.936 flat angles C4'-P-C4' energy: -126.111 flat angles P-C4'-P energy: -93.339 tors. eta vs tors. theta energy: -170.779 Dist. restrs. and SS energy: 10.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -1794.541514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.541514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.615793 (E_RNA) where: Base-Base interactions energy: -1229.681 where: short stacking energy: -502.064 Base-Backbone interact. energy: -0.575 local terms energy: -584.359933 where: bonds (distance) C4'-P energy: -131.818 bonds (distance) P-C4' energy: -116.869 flat angles C4'-P-C4' energy: -126.195 flat angles P-C4'-P energy: -77.627 tors. eta vs tors. theta energy: -131.850 Dist. restrs. and SS energy: 20.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1634.838859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.838859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.745876 (E_RNA) where: Base-Base interactions energy: -1143.839 where: short stacking energy: -459.446 Base-Backbone interact. energy: -2.418 local terms energy: -516.488415 where: bonds (distance) C4'-P energy: -94.095 bonds (distance) P-C4' energy: -118.651 flat angles C4'-P-C4' energy: -115.198 flat angles P-C4'-P energy: -71.985 tors. eta vs tors. theta energy: -116.559 Dist. restrs. and SS energy: 27.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2442.756069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.756069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.124711 (E_RNA) where: Base-Base interactions energy: -1696.453 where: short stacking energy: -730.338 Base-Backbone interact. energy: -2.016 local terms energy: -754.655254 where: bonds (distance) C4'-P energy: -138.556 bonds (distance) P-C4' energy: -143.266 flat angles C4'-P-C4' energy: -159.784 flat angles P-C4'-P energy: -103.089 tors. eta vs tors. theta energy: -209.961 Dist. restrs. and SS energy: 10.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -2415.137650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.137650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.958033 (E_RNA) where: Base-Base interactions energy: -1698.323 where: short stacking energy: -721.236 Base-Backbone interact. energy: -1.862 local terms energy: -720.772976 where: bonds (distance) C4'-P energy: -142.599 bonds (distance) P-C4' energy: -149.256 flat angles C4'-P-C4' energy: -147.225 flat angles P-C4'-P energy: -79.937 tors. eta vs tors. theta energy: -201.756 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -2337.138385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.138385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.076680 (E_RNA) where: Base-Base interactions energy: -1587.634 where: short stacking energy: -689.331 Base-Backbone interact. energy: -1.292 local terms energy: -759.150616 where: bonds (distance) C4'-P energy: -122.946 bonds (distance) P-C4' energy: -155.827 flat angles C4'-P-C4' energy: -159.237 flat angles P-C4'-P energy: -109.816 tors. eta vs tors. theta energy: -211.325 Dist. restrs. and SS energy: 10.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -2205.660995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.660995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.839073 (E_RNA) where: Base-Base interactions energy: -1527.346 where: short stacking energy: -653.725 Base-Backbone interact. energy: -1.772 local terms energy: -682.721362 where: bonds (distance) C4'-P energy: -140.547 bonds (distance) P-C4' energy: -131.283 flat angles C4'-P-C4' energy: -126.137 flat angles P-C4'-P energy: -100.296 tors. eta vs tors. theta energy: -184.458 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -2081.413909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.413909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.585168 (E_RNA) where: Base-Base interactions energy: -1444.105 where: short stacking energy: -631.556 Base-Backbone interact. energy: 0.005 local terms energy: -644.485315 where: bonds (distance) C4'-P energy: -113.693 bonds (distance) P-C4' energy: -123.037 flat angles C4'-P-C4' energy: -139.991 flat angles P-C4'-P energy: -94.111 tors. eta vs tors. theta energy: -173.652 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -2008.123842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.123842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.290986 (E_RNA) where: Base-Base interactions energy: -1423.225 where: short stacking energy: -625.737 Base-Backbone interact. energy: -3.400 local terms energy: -595.666169 where: bonds (distance) C4'-P energy: -118.923 bonds (distance) P-C4' energy: -101.454 flat angles C4'-P-C4' energy: -136.451 flat angles P-C4'-P energy: -70.826 tors. eta vs tors. theta energy: -168.013 Dist. restrs. and SS energy: 14.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -1809.565912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.565912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.674391 (E_RNA) where: Base-Base interactions energy: -1266.735 where: short stacking energy: -529.598 Base-Backbone interact. energy: 3.495 local terms energy: -567.433974 where: bonds (distance) C4'-P energy: -100.054 bonds (distance) P-C4' energy: -127.096 flat angles C4'-P-C4' energy: -128.772 flat angles P-C4'-P energy: -79.278 tors. eta vs tors. theta energy: -132.234 Dist. restrs. and SS energy: 21.108 (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: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1574.190838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.190838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.430336 (E_RNA) where: Base-Base interactions energy: -1079.917 where: short stacking energy: -479.482 Base-Backbone interact. energy: -3.100 local terms energy: -528.414076 where: bonds (distance) C4'-P energy: -105.591 bonds (distance) P-C4' energy: -106.692 flat angles C4'-P-C4' energy: -130.728 flat angles P-C4'-P energy: -70.780 tors. eta vs tors. theta energy: -114.623 Dist. restrs. and SS energy: 37.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2445.293419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.293419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.996919 (E_RNA) where: Base-Base interactions energy: -1680.363 where: short stacking energy: -734.354 Base-Backbone interact. energy: -3.980 local terms energy: -770.653692 where: bonds (distance) C4'-P energy: -142.535 bonds (distance) P-C4' energy: -148.486 flat angles C4'-P-C4' energy: -160.996 flat angles P-C4'-P energy: -112.398 tors. eta vs tors. theta energy: -206.239 Dist. restrs. and SS energy: 9.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -2406.368943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.368943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.859484 (E_RNA) where: Base-Base interactions energy: -1666.036 where: short stacking energy: -724.786 Base-Backbone interact. energy: 2.995 local terms energy: -750.818315 where: bonds (distance) C4'-P energy: -133.489 bonds (distance) P-C4' energy: -148.112 flat angles C4'-P-C4' energy: -156.168 flat angles P-C4'-P energy: -96.692 tors. eta vs tors. theta energy: -216.357 Dist. restrs. and SS energy: 7.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -2304.471998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.471998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.183220 (E_RNA) where: Base-Base interactions energy: -1641.022 where: short stacking energy: -719.710 Base-Backbone interact. energy: -2.720 local terms energy: -667.441357 where: bonds (distance) C4'-P energy: -123.048 bonds (distance) P-C4' energy: -134.254 flat angles C4'-P-C4' energy: -148.806 flat angles P-C4'-P energy: -79.330 tors. eta vs tors. theta energy: -182.003 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -2190.347496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.347496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.973312 (E_RNA) where: Base-Base interactions energy: -1500.557 where: short stacking energy: -653.028 Base-Backbone interact. energy: -0.952 local terms energy: -699.463790 where: bonds (distance) C4'-P energy: -143.028 bonds (distance) P-C4' energy: -127.906 flat angles C4'-P-C4' energy: -154.390 flat angles P-C4'-P energy: -93.511 tors. eta vs tors. theta energy: -180.629 Dist. restrs. and SS energy: 10.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -2084.291714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.291714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.979944 (E_RNA) where: Base-Base interactions energy: -1431.915 where: short stacking energy: -630.015 Base-Backbone interact. energy: -0.860 local terms energy: -661.205076 where: bonds (distance) C4'-P energy: -118.203 bonds (distance) P-C4' energy: -123.205 flat angles C4'-P-C4' energy: -145.775 flat angles P-C4'-P energy: -97.054 tors. eta vs tors. theta energy: -176.968 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: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -2006.258540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.258540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.899565 (E_RNA) where: Base-Base interactions energy: -1408.715 where: short stacking energy: -624.827 Base-Backbone interact. energy: 0.467 local terms energy: -614.651753 where: bonds (distance) C4'-P energy: -108.055 bonds (distance) P-C4' energy: -123.374 flat angles C4'-P-C4' energy: -125.056 flat angles P-C4'-P energy: -84.992 tors. eta vs tors. theta energy: -173.175 Dist. restrs. and SS energy: 16.641 (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: 5 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -1843.749668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.749668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.088484 (E_RNA) where: Base-Base interactions energy: -1271.268 where: short stacking energy: -569.934 Base-Backbone interact. energy: -2.008 local terms energy: -592.812263 where: bonds (distance) C4'-P energy: -102.991 bonds (distance) P-C4' energy: -106.871 flat angles C4'-P-C4' energy: -145.212 flat angles P-C4'-P energy: -84.539 tors. eta vs tors. theta energy: -153.200 Dist. restrs. and SS energy: 22.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1606.745141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.745141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.919210 (E_RNA) where: Base-Base interactions energy: -1177.818 where: short stacking energy: -513.137 Base-Backbone interact. energy: 1.304 local terms energy: -483.406101 where: bonds (distance) C4'-P energy: -84.459 bonds (distance) P-C4' energy: -98.582 flat angles C4'-P-C4' energy: -125.537 flat angles P-C4'-P energy: -70.004 tors. eta vs tors. theta energy: -104.824 Dist. restrs. and SS energy: 53.174 (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: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2440.792267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.792267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.862855 (E_RNA) where: Base-Base interactions energy: -1672.924 where: short stacking energy: -737.625 Base-Backbone interact. energy: -2.272 local terms energy: -775.666963 where: bonds (distance) C4'-P energy: -156.897 bonds (distance) P-C4' energy: -137.761 flat angles C4'-P-C4' energy: -160.607 flat angles P-C4'-P energy: -113.316 tors. eta vs tors. theta energy: -207.086 Dist. restrs. and SS energy: 10.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -2378.345900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.345900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.002409 (E_RNA) where: Base-Base interactions energy: -1650.342 where: short stacking energy: -736.703 Base-Backbone interact. energy: 1.293 local terms energy: -738.952874 where: bonds (distance) C4'-P energy: -135.826 bonds (distance) P-C4' energy: -152.378 flat angles C4'-P-C4' energy: -158.314 flat angles P-C4'-P energy: -97.899 tors. eta vs tors. theta energy: -194.536 Dist. restrs. and SS energy: 9.657 (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: 1 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -2349.699007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.699007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.984097 (E_RNA) where: Base-Base interactions energy: -1654.771 where: short stacking energy: -702.422 Base-Backbone interact. energy: -1.100 local terms energy: -701.113575 where: bonds (distance) C4'-P energy: -136.544 bonds (distance) P-C4' energy: -126.829 flat angles C4'-P-C4' energy: -156.717 flat angles P-C4'-P energy: -98.907 tors. eta vs tors. theta energy: -182.117 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -2179.987475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.987475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.290899 (E_RNA) where: Base-Base interactions energy: -1488.926 where: short stacking energy: -671.460 Base-Backbone interact. energy: -3.091 local terms energy: -701.273093 where: bonds (distance) C4'-P energy: -120.660 bonds (distance) P-C4' energy: -133.350 flat angles C4'-P-C4' energy: -160.994 flat angles P-C4'-P energy: -102.421 tors. eta vs tors. theta energy: -183.848 Dist. restrs. and SS energy: 13.303 (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: 7 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -2112.775742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.775742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.419585 (E_RNA) where: Base-Base interactions energy: -1434.566 where: short stacking energy: -628.821 Base-Backbone interact. energy: 2.335 local terms energy: -691.188544 where: bonds (distance) C4'-P energy: -131.189 bonds (distance) P-C4' energy: -139.419 flat angles C4'-P-C4' energy: -156.113 flat angles P-C4'-P energy: -86.958 tors. eta vs tors. theta energy: -177.509 Dist. restrs. and SS energy: 10.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -1982.257070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.257070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.400149 (E_RNA) where: Base-Base interactions energy: -1357.472 where: short stacking energy: -603.955 Base-Backbone interact. energy: 0.258 local terms energy: -641.186093 where: bonds (distance) C4'-P energy: -131.566 bonds (distance) P-C4' energy: -127.831 flat angles C4'-P-C4' energy: -131.618 flat angles P-C4'-P energy: -84.911 tors. eta vs tors. theta energy: -165.260 Dist. restrs. and SS energy: 16.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -1861.389159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.389159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.508379 (E_RNA) where: Base-Base interactions energy: -1316.059 where: short stacking energy: -566.972 Base-Backbone interact. energy: -1.064 local terms energy: -561.386119 where: bonds (distance) C4'-P energy: -122.922 bonds (distance) P-C4' energy: -103.332 flat angles C4'-P-C4' energy: -123.794 flat angles P-C4'-P energy: -51.888 tors. eta vs tors. theta energy: -159.451 Dist. restrs. and SS energy: 17.119 (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: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1644.666307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.666307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.474137 (E_RNA) where: Base-Base interactions energy: -1185.066 where: short stacking energy: -512.782 Base-Backbone interact. energy: -0.778 local terms energy: -488.630256 where: bonds (distance) C4'-P energy: -93.754 bonds (distance) P-C4' energy: -86.003 flat angles C4'-P-C4' energy: -120.815 flat angles P-C4'-P energy: -72.530 tors. eta vs tors. theta energy: -115.528 Dist. restrs. and SS energy: 29.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2486.498237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.498237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.482427 (E_RNA) where: Base-Base interactions energy: -1731.078 where: short stacking energy: -761.256 Base-Backbone interact. energy: -1.023 local terms energy: -758.381051 where: bonds (distance) C4'-P energy: -131.688 bonds (distance) P-C4' energy: -147.571 flat angles C4'-P-C4' energy: -163.151 flat angles P-C4'-P energy: -105.830 tors. eta vs tors. theta energy: -210.141 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -2428.668374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.668374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.438119 (E_RNA) where: Base-Base interactions energy: -1672.853 where: short stacking energy: -729.260 Base-Backbone interact. energy: 2.240 local terms energy: -765.825231 where: bonds (distance) C4'-P energy: -143.197 bonds (distance) P-C4' energy: -140.646 flat angles C4'-P-C4' energy: -161.278 flat angles P-C4'-P energy: -115.964 tors. eta vs tors. theta energy: -204.740 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -2317.340310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.340310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.623980 (E_RNA) where: Base-Base interactions energy: -1616.302 where: short stacking energy: -664.011 Base-Backbone interact. energy: -4.283 local terms energy: -705.039455 where: bonds (distance) C4'-P energy: -130.336 bonds (distance) P-C4' energy: -153.423 flat angles C4'-P-C4' energy: -150.047 flat angles P-C4'-P energy: -94.945 tors. eta vs tors. theta energy: -176.288 Dist. restrs. and SS energy: 8.284 (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: 3 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -2168.738665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.738665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.280958 (E_RNA) where: Base-Base interactions energy: -1463.102 where: short stacking energy: -642.434 Base-Backbone interact. energy: 2.471 local terms energy: -719.650070 where: bonds (distance) C4'-P energy: -139.457 bonds (distance) P-C4' energy: -139.584 flat angles C4'-P-C4' energy: -156.168 flat angles P-C4'-P energy: -100.456 tors. eta vs tors. theta energy: -183.985 Dist. restrs. and SS energy: 11.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -2061.661516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.661516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.052799 (E_RNA) where: Base-Base interactions energy: -1416.990 where: short stacking energy: -625.785 Base-Backbone interact. energy: -4.020 local terms energy: -654.042491 where: bonds (distance) C4'-P energy: -127.662 bonds (distance) P-C4' energy: -114.073 flat angles C4'-P-C4' energy: -139.176 flat angles P-C4'-P energy: -95.897 tors. eta vs tors. theta energy: -177.235 Dist. restrs. and SS energy: 13.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -1997.736487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.736487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.166586 (E_RNA) where: Base-Base interactions energy: -1365.108 where: short stacking energy: -588.809 Base-Backbone interact. energy: 0.852 local terms energy: -644.910762 where: bonds (distance) C4'-P energy: -120.919 bonds (distance) P-C4' energy: -131.294 flat angles C4'-P-C4' energy: -143.462 flat angles P-C4'-P energy: -88.050 tors. eta vs tors. theta energy: -161.186 Dist. restrs. and SS energy: 11.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -1853.323723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.323723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.398276 (E_RNA) where: Base-Base interactions energy: -1288.344 where: short stacking energy: -535.140 Base-Backbone interact. energy: -1.140 local terms energy: -586.914633 where: bonds (distance) C4'-P energy: -95.193 bonds (distance) P-C4' energy: -135.055 flat angles C4'-P-C4' energy: -129.824 flat angles P-C4'-P energy: -69.681 tors. eta vs tors. theta energy: -157.161 Dist. restrs. and SS energy: 23.075 (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: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1631.453649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.453649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.340922 (E_RNA) where: Base-Base interactions energy: -1125.725 where: short stacking energy: -465.001 Base-Backbone interact. energy: -1.723 local terms energy: -535.892516 where: bonds (distance) C4'-P energy: -109.978 bonds (distance) P-C4' energy: -121.728 flat angles C4'-P-C4' energy: -128.550 flat angles P-C4'-P energy: -58.225 tors. eta vs tors. theta energy: -117.412 Dist. restrs. and SS energy: 31.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2466.729925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.729925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.890873 (E_RNA) where: Base-Base interactions energy: -1706.244 where: short stacking energy: -758.164 Base-Backbone interact. energy: -2.207 local terms energy: -767.440440 where: bonds (distance) C4'-P energy: -135.423 bonds (distance) P-C4' energy: -155.111 flat angles C4'-P-C4' energy: -168.555 flat angles P-C4'-P energy: -103.177 tors. eta vs tors. theta energy: -205.174 Dist. restrs. and SS energy: 9.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -2450.418824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.418824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.437329 (E_RNA) where: Base-Base interactions energy: -1701.102 where: short stacking energy: -724.395 Base-Backbone interact. energy: -2.146 local terms energy: -755.189611 where: bonds (distance) C4'-P energy: -129.739 bonds (distance) P-C4' energy: -153.013 flat angles C4'-P-C4' energy: -151.383 flat angles P-C4'-P energy: -106.516 tors. eta vs tors. theta energy: -214.539 Dist. restrs. and SS energy: 8.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -2289.175068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.175068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.748291 (E_RNA) where: Base-Base interactions energy: -1598.678 where: short stacking energy: -669.467 Base-Backbone interact. energy: -0.303 local terms energy: -697.766885 where: bonds (distance) C4'-P energy: -126.890 bonds (distance) P-C4' energy: -145.101 flat angles C4'-P-C4' energy: -139.763 flat angles P-C4'-P energy: -103.066 tors. eta vs tors. theta energy: -182.947 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -2178.878586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.878586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.247861 (E_RNA) where: Base-Base interactions energy: -1507.232 where: short stacking energy: -639.773 Base-Backbone interact. energy: -3.900 local terms energy: -677.115304 where: bonds (distance) C4'-P energy: -129.995 bonds (distance) P-C4' energy: -123.665 flat angles C4'-P-C4' energy: -160.822 flat angles P-C4'-P energy: -82.322 tors. eta vs tors. theta energy: -180.310 Dist. restrs. and SS energy: 9.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -2080.902867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.902867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.872245 (E_RNA) where: Base-Base interactions energy: -1431.928 where: short stacking energy: -629.134 Base-Backbone interact. energy: -2.863 local terms energy: -657.081897 where: bonds (distance) C4'-P energy: -127.358 bonds (distance) P-C4' energy: -122.644 flat angles C4'-P-C4' energy: -145.267 flat angles P-C4'-P energy: -84.778 tors. eta vs tors. theta energy: -177.035 Dist. restrs. and SS energy: 10.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -1970.551397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.551397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.983097 (E_RNA) where: Base-Base interactions energy: -1377.317 where: short stacking energy: -588.420 Base-Backbone interact. energy: 3.468 local terms energy: -607.134597 where: bonds (distance) C4'-P energy: -104.435 bonds (distance) P-C4' energy: -147.571 flat angles C4'-P-C4' energy: -134.554 flat angles P-C4'-P energy: -72.182 tors. eta vs tors. theta energy: -148.393 Dist. restrs. and SS energy: 10.432 (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: 5 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -1850.250884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.250884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.989569 (E_RNA) where: Base-Base interactions energy: -1271.397 where: short stacking energy: -531.443 Base-Backbone interact. energy: 1.518 local terms energy: -601.110634 where: bonds (distance) C4'-P energy: -117.726 bonds (distance) P-C4' energy: -130.477 flat angles C4'-P-C4' energy: -136.392 flat angles P-C4'-P energy: -73.452 tors. eta vs tors. theta energy: -143.063 Dist. restrs. and SS energy: 20.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1646.584910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.584910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.011536 (E_RNA) where: Base-Base interactions energy: -1130.218 where: short stacking energy: -488.248 Base-Backbone interact. energy: -4.776 local terms energy: -544.017847 where: bonds (distance) C4'-P energy: -112.870 bonds (distance) P-C4' energy: -115.561 flat angles C4'-P-C4' energy: -121.520 flat angles P-C4'-P energy: -65.743 tors. eta vs tors. theta energy: -128.324 Dist. restrs. and SS energy: 32.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2470.310233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.310233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.246187 (E_RNA) where: Base-Base interactions energy: -1684.101 where: short stacking energy: -743.164 Base-Backbone interact. energy: 0.655 local terms energy: -796.800447 where: bonds (distance) C4'-P energy: -154.701 bonds (distance) P-C4' energy: -162.064 flat angles C4'-P-C4' energy: -168.010 flat angles P-C4'-P energy: -107.047 tors. eta vs tors. theta energy: -204.979 Dist. restrs. and SS energy: 9.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -2425.908776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.908776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.097228 (E_RNA) where: Base-Base interactions energy: -1683.918 where: short stacking energy: -722.026 Base-Backbone interact. energy: -3.550 local terms energy: -744.628726 where: bonds (distance) C4'-P energy: -133.191 bonds (distance) P-C4' energy: -137.136 flat angles C4'-P-C4' energy: -157.478 flat angles P-C4'-P energy: -98.786 tors. eta vs tors. theta energy: -218.038 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -2259.949658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.949658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.397524 (E_RNA) where: Base-Base interactions energy: -1568.571 where: short stacking energy: -648.865 Base-Backbone interact. energy: -4.008 local terms energy: -693.818663 where: bonds (distance) C4'-P energy: -138.128 bonds (distance) P-C4' energy: -140.750 flat angles C4'-P-C4' energy: -146.850 flat angles P-C4'-P energy: -97.155 tors. eta vs tors. theta energy: -170.936 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -2201.440505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.440505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.688164 (E_RNA) where: Base-Base interactions energy: -1543.687 where: short stacking energy: -666.637 Base-Backbone interact. energy: -1.749 local terms energy: -664.251405 where: bonds (distance) C4'-P energy: -112.294 bonds (distance) P-C4' energy: -129.305 flat angles C4'-P-C4' energy: -144.689 flat angles P-C4'-P energy: -93.178 tors. eta vs tors. theta energy: -184.785 Dist. restrs. and SS energy: 8.248 (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: 7 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -2077.462640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.462640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.089931 (E_RNA) where: Base-Base interactions energy: -1412.310 where: short stacking energy: -622.726 Base-Backbone interact. energy: -2.466 local terms energy: -677.313502 where: bonds (distance) C4'-P energy: -120.712 bonds (distance) P-C4' energy: -131.115 flat angles C4'-P-C4' energy: -161.428 flat angles P-C4'-P energy: -90.545 tors. eta vs tors. theta energy: -173.514 Dist. restrs. and SS energy: 14.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -1929.310586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.310586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.952778 (E_RNA) where: Base-Base interactions energy: -1351.141 where: short stacking energy: -600.465 Base-Backbone interact. energy: 0.315 local terms energy: -596.126933 where: bonds (distance) C4'-P energy: -112.585 bonds (distance) P-C4' energy: -128.099 flat angles C4'-P-C4' energy: -124.328 flat angles P-C4'-P energy: -76.621 tors. eta vs tors. theta energy: -154.493 Dist. restrs. and SS energy: 17.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -1829.823685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.823685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.253303 (E_RNA) where: Base-Base interactions energy: -1312.245 where: short stacking energy: -539.069 Base-Backbone interact. energy: 3.251 local terms energy: -538.258764 where: bonds (distance) C4'-P energy: -106.988 bonds (distance) P-C4' energy: -104.052 flat angles C4'-P-C4' energy: -124.486 flat angles P-C4'-P energy: -48.681 tors. eta vs tors. theta energy: -154.052 Dist. restrs. and SS energy: 17.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1624.004163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.004163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.352263 (E_RNA) where: Base-Base interactions energy: -1153.191 where: short stacking energy: -484.041 Base-Backbone interact. energy: -3.909 local terms energy: -492.251884 where: bonds (distance) C4'-P energy: -106.377 bonds (distance) P-C4' energy: -90.176 flat angles C4'-P-C4' energy: -117.200 flat angles P-C4'-P energy: -66.983 tors. eta vs tors. theta energy: -111.517 Dist. restrs. and SS energy: 25.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2509.310942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.310942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.160107 (E_RNA) where: Base-Base interactions energy: -1765.824 where: short stacking energy: -760.933 Base-Backbone interact. energy: -0.090 local terms energy: -748.245978 where: bonds (distance) C4'-P energy: -155.442 bonds (distance) P-C4' energy: -143.714 flat angles C4'-P-C4' energy: -150.847 flat angles P-C4'-P energy: -94.992 tors. eta vs tors. theta energy: -203.252 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -2363.712919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.712919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.915104 (E_RNA) where: Base-Base interactions energy: -1633.023 where: short stacking energy: -700.004 Base-Backbone interact. energy: -1.996 local terms energy: -738.896032 where: bonds (distance) C4'-P energy: -135.583 bonds (distance) P-C4' energy: -148.757 flat angles C4'-P-C4' energy: -158.665 flat angles P-C4'-P energy: -93.333 tors. eta vs tors. theta energy: -202.558 Dist. restrs. and SS energy: 10.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -2298.703270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.703270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.945054 (E_RNA) where: Base-Base interactions energy: -1597.405 where: short stacking energy: -675.627 Base-Backbone interact. energy: -3.793 local terms energy: -704.746701 where: bonds (distance) C4'-P energy: -136.427 bonds (distance) P-C4' energy: -139.829 flat angles C4'-P-C4' energy: -154.997 flat angles P-C4'-P energy: -98.120 tors. eta vs tors. theta energy: -175.373 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -2131.418218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.418218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.829212 (E_RNA) where: Base-Base interactions energy: -1488.902 where: short stacking energy: -616.132 Base-Backbone interact. energy: -1.493 local terms energy: -647.433926 where: bonds (distance) C4'-P energy: -118.239 bonds (distance) P-C4' energy: -124.460 flat angles C4'-P-C4' energy: -131.054 flat angles P-C4'-P energy: -96.411 tors. eta vs tors. theta energy: -177.271 Dist. restrs. and SS energy: 6.411 (S_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: 264 Temperature: 1.157143 Total energy: -2112.158500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.158500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.681541 (E_RNA) where: Base-Base interactions energy: -1437.846 where: short stacking energy: -648.206 Base-Backbone interact. energy: 1.394 local terms energy: -690.229752 where: bonds (distance) C4'-P energy: -133.349 bonds (distance) P-C4' energy: -149.997 flat angles C4'-P-C4' energy: -133.892 flat angles P-C4'-P energy: -90.725 tors. eta vs tors. theta energy: -182.268 Dist. restrs. and SS energy: 14.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -1954.226492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.226492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.054204 (E_RNA) where: Base-Base interactions energy: -1343.566 where: short stacking energy: -567.469 Base-Backbone interact. energy: -2.692 local terms energy: -619.797008 where: bonds (distance) C4'-P energy: -130.239 bonds (distance) P-C4' energy: -106.642 flat angles C4'-P-C4' energy: -134.978 flat angles P-C4'-P energy: -90.403 tors. eta vs tors. theta energy: -157.535 Dist. restrs. and SS energy: 11.828 (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: 5 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -1854.436059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.436059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.661167 (E_RNA) where: Base-Base interactions energy: -1244.942 where: short stacking energy: -519.569 Base-Backbone interact. energy: -1.925 local terms energy: -624.794633 where: bonds (distance) C4'-P energy: -136.424 bonds (distance) P-C4' energy: -132.281 flat angles C4'-P-C4' energy: -123.692 flat angles P-C4'-P energy: -69.026 tors. eta vs tors. theta energy: -163.372 Dist. restrs. and SS energy: 17.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1632.341424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.341424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.854655 (E_RNA) where: Base-Base interactions energy: -1145.879 where: short stacking energy: -442.099 Base-Backbone interact. energy: -3.602 local terms energy: -504.373998 where: bonds (distance) C4'-P energy: -99.636 bonds (distance) P-C4' energy: -103.052 flat angles C4'-P-C4' energy: -127.331 flat angles P-C4'-P energy: -63.634 tors. eta vs tors. theta energy: -110.721 Dist. restrs. and SS energy: 21.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2511.184675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.184675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.593216 (E_RNA) where: Base-Base interactions energy: -1732.656 where: short stacking energy: -755.209 Base-Backbone interact. energy: -0.957 local terms energy: -783.980051 where: bonds (distance) C4'-P energy: -144.076 bonds (distance) P-C4' energy: -146.478 flat angles C4'-P-C4' energy: -170.542 flat angles P-C4'-P energy: -114.370 tors. eta vs tors. theta energy: -208.514 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -2383.193946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.193946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.401036 (E_RNA) where: Base-Base interactions energy: -1638.612 where: short stacking energy: -732.090 Base-Backbone interact. energy: -0.623 local terms energy: -752.166176 where: bonds (distance) C4'-P energy: -137.798 bonds (distance) P-C4' energy: -145.809 flat angles C4'-P-C4' energy: -157.538 flat angles P-C4'-P energy: -101.402 tors. eta vs tors. theta energy: -209.619 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -2297.240309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.240309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.737460 (E_RNA) where: Base-Base interactions energy: -1594.050 where: short stacking energy: -696.425 Base-Backbone interact. energy: -1.662 local terms energy: -709.025418 where: bonds (distance) C4'-P energy: -147.000 bonds (distance) P-C4' energy: -145.092 flat angles C4'-P-C4' energy: -132.100 flat angles P-C4'-P energy: -100.473 tors. eta vs tors. theta energy: -184.361 Dist. restrs. and SS energy: 7.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -2165.395547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.395547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.161463 (E_RNA) where: Base-Base interactions energy: -1496.702 where: short stacking energy: -638.911 Base-Backbone interact. energy: -2.323 local terms energy: -673.136064 where: bonds (distance) C4'-P energy: -134.176 bonds (distance) P-C4' energy: -123.834 flat angles C4'-P-C4' energy: -136.449 flat angles P-C4'-P energy: -88.496 tors. eta vs tors. theta energy: -190.181 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: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -2103.489128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.489128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.367924 (E_RNA) where: Base-Base interactions energy: -1445.377 where: short stacking energy: -645.670 Base-Backbone interact. energy: -2.389 local terms energy: -667.602068 where: bonds (distance) C4'-P energy: -124.788 bonds (distance) P-C4' energy: -106.106 flat angles C4'-P-C4' energy: -154.475 flat angles P-C4'-P energy: -97.766 tors. eta vs tors. theta energy: -184.468 Dist. restrs. and SS energy: 11.879 (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: 265 Temperature: 1.221429 Total energy: -1968.867864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.867864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.602980 (E_RNA) where: Base-Base interactions energy: -1358.672 where: short stacking energy: -574.793 Base-Backbone interact. energy: -3.058 local terms energy: -617.873327 where: bonds (distance) C4'-P energy: -119.901 bonds (distance) P-C4' energy: -122.747 flat angles C4'-P-C4' energy: -130.201 flat angles P-C4'-P energy: -99.760 tors. eta vs tors. theta energy: -145.264 Dist. restrs. and SS energy: 10.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -1844.827764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.827764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.554028 (E_RNA) where: Base-Base interactions energy: -1313.366 where: short stacking energy: -522.015 Base-Backbone interact. energy: 0.091 local terms energy: -539.279445 where: bonds (distance) C4'-P energy: -103.961 bonds (distance) P-C4' energy: -121.768 flat angles C4'-P-C4' energy: -109.270 flat angles P-C4'-P energy: -72.460 tors. eta vs tors. theta energy: -131.820 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1591.951887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.951887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.760088 (E_RNA) where: Base-Base interactions energy: -1093.667 where: short stacking energy: -462.011 Base-Backbone interact. energy: 0.550 local terms energy: -527.642647 where: bonds (distance) C4'-P energy: -95.181 bonds (distance) P-C4' energy: -116.040 flat angles C4'-P-C4' energy: -120.392 flat angles P-C4'-P energy: -84.610 tors. eta vs tors. theta energy: -111.420 Dist. restrs. and SS energy: 28.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2502.065321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.065321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.903069 (E_RNA) where: Base-Base interactions energy: -1723.085 where: short stacking energy: -769.162 Base-Backbone interact. energy: -0.598 local terms energy: -784.220238 where: bonds (distance) C4'-P energy: -129.765 bonds (distance) P-C4' energy: -136.019 flat angles C4'-P-C4' energy: -172.549 flat angles P-C4'-P energy: -125.183 tors. eta vs tors. theta energy: -220.705 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -2362.453781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.453781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.061634 (E_RNA) where: Base-Base interactions energy: -1624.729 where: short stacking energy: -725.478 Base-Backbone interact. energy: -0.705 local terms energy: -747.627857 where: bonds (distance) C4'-P energy: -139.659 bonds (distance) P-C4' energy: -144.538 flat angles C4'-P-C4' energy: -156.338 flat angles P-C4'-P energy: -108.628 tors. eta vs tors. theta energy: -198.465 Dist. restrs. and SS energy: 10.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -2307.060539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.060539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.713958 (E_RNA) where: Base-Base interactions energy: -1610.504 where: short stacking energy: -684.677 Base-Backbone interact. energy: -0.890 local terms energy: -705.319294 where: bonds (distance) C4'-P energy: -123.204 bonds (distance) P-C4' energy: -138.538 flat angles C4'-P-C4' energy: -148.857 flat angles P-C4'-P energy: -101.663 tors. eta vs tors. theta energy: -193.058 Dist. restrs. and SS energy: 9.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -2156.625887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.625887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.366708 (E_RNA) where: Base-Base interactions energy: -1480.028 where: short stacking energy: -615.470 Base-Backbone interact. energy: -5.792 local terms energy: -677.546907 where: bonds (distance) C4'-P energy: -140.133 bonds (distance) P-C4' energy: -117.396 flat angles C4'-P-C4' energy: -141.757 flat angles P-C4'-P energy: -91.999 tors. eta vs tors. theta energy: -186.262 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -2111.412700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.412700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.862529 (E_RNA) where: Base-Base interactions energy: -1445.028 where: short stacking energy: -652.850 Base-Backbone interact. energy: -1.139 local terms energy: -677.695609 where: bonds (distance) C4'-P energy: -125.916 bonds (distance) P-C4' energy: -126.735 flat angles C4'-P-C4' energy: -148.249 flat angles P-C4'-P energy: -96.822 tors. eta vs tors. theta energy: -179.973 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: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -1955.297256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.297256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.424730 (E_RNA) where: Base-Base interactions energy: -1357.050 where: short stacking energy: -581.333 Base-Backbone interact. energy: -3.687 local terms energy: -605.688386 where: bonds (distance) C4'-P energy: -119.571 bonds (distance) P-C4' energy: -113.483 flat angles C4'-P-C4' energy: -130.389 flat angles P-C4'-P energy: -91.051 tors. eta vs tors. theta energy: -151.195 Dist. restrs. and SS energy: 11.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -1801.470698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.470698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.628772 (E_RNA) where: Base-Base interactions energy: -1299.407 where: short stacking energy: -517.516 Base-Backbone interact. energy: 5.344 local terms energy: -522.565425 where: bonds (distance) C4'-P energy: -112.179 bonds (distance) P-C4' energy: -106.296 flat angles C4'-P-C4' energy: -111.672 flat angles P-C4'-P energy: -66.742 tors. eta vs tors. theta energy: -125.675 Dist. restrs. and SS energy: 15.158 (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: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1670.168046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.168046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.976306 (E_RNA) where: Base-Base interactions energy: -1165.307 where: short stacking energy: -464.029 Base-Backbone interact. energy: 1.044 local terms energy: -525.712891 where: bonds (distance) C4'-P energy: -107.780 bonds (distance) P-C4' energy: -123.330 flat angles C4'-P-C4' energy: -119.550 flat angles P-C4'-P energy: -68.028 tors. eta vs tors. theta energy: -107.025 Dist. restrs. and SS energy: 19.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2495.719398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.719398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.758206 (E_RNA) where: Base-Base interactions energy: -1724.654 where: short stacking energy: -750.125 Base-Backbone interact. energy: 0.830 local terms energy: -776.934476 where: bonds (distance) C4'-P energy: -137.556 bonds (distance) P-C4' energy: -159.592 flat angles C4'-P-C4' energy: -163.564 flat angles P-C4'-P energy: -111.309 tors. eta vs tors. theta energy: -204.913 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -2405.120369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.120369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.987136 (E_RNA) where: Base-Base interactions energy: -1665.172 where: short stacking energy: -705.945 Base-Backbone interact. energy: -2.291 local terms energy: -748.523973 where: bonds (distance) C4'-P energy: -120.995 bonds (distance) P-C4' energy: -152.511 flat angles C4'-P-C4' energy: -160.186 flat angles P-C4'-P energy: -109.312 tors. eta vs tors. theta energy: -205.521 Dist. restrs. and SS energy: 10.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -2313.430172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.430172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.416521 (E_RNA) where: Base-Base interactions energy: -1617.559 where: short stacking energy: -699.427 Base-Backbone interact. energy: -4.220 local terms energy: -697.637290 where: bonds (distance) C4'-P energy: -141.238 bonds (distance) P-C4' energy: -132.615 flat angles C4'-P-C4' energy: -150.547 flat angles P-C4'-P energy: -83.581 tors. eta vs tors. theta energy: -189.656 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -2170.050415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.050415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.370506 (E_RNA) where: Base-Base interactions energy: -1478.843 where: short stacking energy: -634.462 Base-Backbone interact. energy: -2.227 local terms energy: -703.300509 where: bonds (distance) C4'-P energy: -130.283 bonds (distance) P-C4' energy: -137.827 flat angles C4'-P-C4' energy: -148.012 flat angles P-C4'-P energy: -95.076 tors. eta vs tors. theta energy: -192.103 Dist. restrs. and SS energy: 14.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -2129.586757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.586757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.558658 (E_RNA) where: Base-Base interactions energy: -1481.926 where: short stacking energy: -613.029 Base-Backbone interact. energy: -1.736 local terms energy: -654.896673 where: bonds (distance) C4'-P energy: -127.333 bonds (distance) P-C4' energy: -129.448 flat angles C4'-P-C4' energy: -139.335 flat angles P-C4'-P energy: -82.248 tors. eta vs tors. theta energy: -176.532 Dist. restrs. and SS energy: 8.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -1906.623861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.623861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.156322 (E_RNA) where: Base-Base interactions energy: -1339.943 where: short stacking energy: -534.543 Base-Backbone interact. energy: -2.650 local terms energy: -578.563581 where: bonds (distance) C4'-P energy: -109.343 bonds (distance) P-C4' energy: -105.312 flat angles C4'-P-C4' energy: -129.641 flat angles P-C4'-P energy: -82.813 tors. eta vs tors. theta energy: -151.454 Dist. restrs. and SS energy: 14.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -1848.009652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.009652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.460137 (E_RNA) where: Base-Base interactions energy: -1269.434 where: short stacking energy: -567.092 Base-Backbone interact. energy: 3.326 local terms energy: -596.351711 where: bonds (distance) C4'-P energy: -132.413 bonds (distance) P-C4' energy: -121.228 flat angles C4'-P-C4' energy: -102.301 flat angles P-C4'-P energy: -94.838 tors. eta vs tors. theta energy: -145.571 Dist. restrs. and SS energy: 14.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1647.461381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.461381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.448744 (E_RNA) where: Base-Base interactions energy: -1172.058 where: short stacking energy: -487.829 Base-Backbone interact. energy: -0.283 local terms energy: -500.107777 where: bonds (distance) C4'-P energy: -117.706 bonds (distance) P-C4' energy: -104.044 flat angles C4'-P-C4' energy: -90.869 flat angles P-C4'-P energy: -58.980 tors. eta vs tors. theta energy: -128.509 Dist. restrs. and SS energy: 24.987 (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: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2480.667804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.667804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.359118 (E_RNA) where: Base-Base interactions energy: -1701.899 where: short stacking energy: -721.649 Base-Backbone interact. energy: -4.036 local terms energy: -780.424552 where: bonds (distance) C4'-P energy: -153.878 bonds (distance) P-C4' energy: -154.454 flat angles C4'-P-C4' energy: -163.998 flat angles P-C4'-P energy: -104.080 tors. eta vs tors. theta energy: -204.015 Dist. restrs. and SS energy: 5.691 (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: 6 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -2416.622887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.622887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.641887 (E_RNA) where: Base-Base interactions energy: -1690.349 where: short stacking energy: -752.960 Base-Backbone interact. energy: -4.142 local terms energy: -733.150960 where: bonds (distance) C4'-P energy: -122.439 bonds (distance) P-C4' energy: -137.767 flat angles C4'-P-C4' energy: -158.766 flat angles P-C4'-P energy: -109.272 tors. eta vs tors. theta energy: -204.906 Dist. restrs. and SS energy: 11.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -2355.348693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.348693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.209957 (E_RNA) where: Base-Base interactions energy: -1641.631 where: short stacking energy: -714.979 Base-Backbone interact. energy: -2.696 local terms energy: -714.882394 where: bonds (distance) C4'-P energy: -131.996 bonds (distance) P-C4' energy: -126.353 flat angles C4'-P-C4' energy: -163.547 flat angles P-C4'-P energy: -95.090 tors. eta vs tors. theta energy: -197.897 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: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -2202.325931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.325931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.363394 (E_RNA) where: Base-Base interactions energy: -1516.730 where: short stacking energy: -674.121 Base-Backbone interact. energy: 2.739 local terms energy: -698.372787 where: bonds (distance) C4'-P energy: -135.016 bonds (distance) P-C4' energy: -139.477 flat angles C4'-P-C4' energy: -136.595 flat angles P-C4'-P energy: -98.378 tors. eta vs tors. theta energy: -188.907 Dist. restrs. and SS energy: 10.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -2024.280240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.280240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.769933 (E_RNA) where: Base-Base interactions energy: -1402.834 where: short stacking energy: -612.186 Base-Backbone interact. energy: -3.551 local terms energy: -629.384978 where: bonds (distance) C4'-P energy: -122.192 bonds (distance) P-C4' energy: -133.717 flat angles C4'-P-C4' energy: -129.355 flat angles P-C4'-P energy: -70.871 tors. eta vs tors. theta energy: -173.250 Dist. restrs. and SS energy: 11.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -1907.906624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.906624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.125785 (E_RNA) where: Base-Base interactions energy: -1342.442 where: short stacking energy: -562.536 Base-Backbone interact. energy: 2.130 local terms energy: -581.813710 where: bonds (distance) C4'-P energy: -147.321 bonds (distance) P-C4' energy: -120.653 flat angles C4'-P-C4' energy: -114.793 flat angles P-C4'-P energy: -42.829 tors. eta vs tors. theta energy: -156.218 Dist. restrs. and SS energy: 14.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -1850.147777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.147777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.944507 (E_RNA) where: Base-Base interactions energy: -1265.219 where: short stacking energy: -536.813 Base-Backbone interact. energy: 2.453 local terms energy: -605.178510 where: bonds (distance) C4'-P energy: -123.365 bonds (distance) P-C4' energy: -120.336 flat angles C4'-P-C4' energy: -139.095 flat angles P-C4'-P energy: -87.719 tors. eta vs tors. theta energy: -134.664 Dist. restrs. and SS energy: 17.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1706.492417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.492417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.960905 (E_RNA) where: Base-Base interactions energy: -1156.692 where: short stacking energy: -490.912 Base-Backbone interact. energy: -2.562 local terms energy: -572.706582 where: bonds (distance) C4'-P energy: -134.696 bonds (distance) P-C4' energy: -106.902 flat angles C4'-P-C4' energy: -123.308 flat angles P-C4'-P energy: -77.775 tors. eta vs tors. theta energy: -130.025 Dist. restrs. and SS energy: 25.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2505.927859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.927859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.224668 (E_RNA) where: Base-Base interactions energy: -1740.454 where: short stacking energy: -768.178 Base-Backbone interact. energy: -3.025 local terms energy: -769.746264 where: bonds (distance) C4'-P energy: -144.475 bonds (distance) P-C4' energy: -148.944 flat angles C4'-P-C4' energy: -158.453 flat angles P-C4'-P energy: -116.149 tors. eta vs tors. theta energy: -201.726 Dist. restrs. and SS energy: 7.297 (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: 6 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -2375.944015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.944015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.305684 (E_RNA) where: Base-Base interactions energy: -1637.534 where: short stacking energy: -765.674 Base-Backbone interact. energy: -0.279 local terms energy: -748.491953 where: bonds (distance) C4'-P energy: -127.174 bonds (distance) P-C4' energy: -143.935 flat angles C4'-P-C4' energy: -168.489 flat angles P-C4'-P energy: -95.482 tors. eta vs tors. theta energy: -213.412 Dist. restrs. and SS energy: 10.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -2348.525931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.525931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.026856 (E_RNA) where: Base-Base interactions energy: -1656.050 where: short stacking energy: -706.047 Base-Backbone interact. energy: -0.692 local terms energy: -698.285205 where: bonds (distance) C4'-P energy: -141.939 bonds (distance) P-C4' energy: -129.667 flat angles C4'-P-C4' energy: -152.697 flat angles P-C4'-P energy: -84.699 tors. eta vs tors. theta energy: -189.283 Dist. restrs. and SS energy: 6.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -2184.662657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.662657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.470748 (E_RNA) where: Base-Base interactions energy: -1533.709 where: short stacking energy: -687.701 Base-Backbone interact. energy: 0.932 local terms energy: -663.693108 where: bonds (distance) C4'-P energy: -130.982 bonds (distance) P-C4' energy: -96.734 flat angles C4'-P-C4' energy: -146.753 flat angles P-C4'-P energy: -102.994 tors. eta vs tors. theta energy: -186.231 Dist. restrs. and SS energy: 11.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -2033.561726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.561726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.702495 (E_RNA) where: Base-Base interactions energy: -1404.774 where: short stacking energy: -589.445 Base-Backbone interact. energy: 3.997 local terms energy: -646.926285 where: bonds (distance) C4'-P energy: -122.222 bonds (distance) P-C4' energy: -125.955 flat angles C4'-P-C4' energy: -130.323 flat angles P-C4'-P energy: -90.374 tors. eta vs tors. theta energy: -178.052 Dist. restrs. and SS energy: 14.141 (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: 5 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -1883.455653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.455653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.462096 (E_RNA) where: Base-Base interactions energy: -1329.966 where: short stacking energy: -552.742 Base-Backbone interact. energy: 2.679 local terms energy: -568.175691 where: bonds (distance) C4'-P energy: -116.403 bonds (distance) P-C4' energy: -110.625 flat angles C4'-P-C4' energy: -131.218 flat angles P-C4'-P energy: -54.493 tors. eta vs tors. theta energy: -155.437 Dist. restrs. and SS energy: 12.006 (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: 4 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -1879.133318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.133318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.924434 (E_RNA) where: Base-Base interactions energy: -1325.784 where: short stacking energy: -560.203 Base-Backbone interact. energy: -3.908 local terms energy: -567.232113 where: bonds (distance) C4'-P energy: -95.807 bonds (distance) P-C4' energy: -116.557 flat angles C4'-P-C4' energy: -121.231 flat angles P-C4'-P energy: -85.104 tors. eta vs tors. theta energy: -148.533 Dist. restrs. and SS energy: 17.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1626.403616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.403616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.220838 (E_RNA) where: Base-Base interactions energy: -1115.318 where: short stacking energy: -482.038 Base-Backbone interact. energy: 4.850 local terms energy: -537.752479 where: bonds (distance) C4'-P energy: -119.999 bonds (distance) P-C4' energy: -124.275 flat angles C4'-P-C4' energy: -99.291 flat angles P-C4'-P energy: -68.104 tors. eta vs tors. theta energy: -126.083 Dist. restrs. and SS energy: 21.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2517.461186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.461186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.980043 (E_RNA) where: Base-Base interactions energy: -1749.770 where: short stacking energy: -770.479 Base-Backbone interact. energy: -3.675 local terms energy: -767.535011 where: bonds (distance) C4'-P energy: -147.851 bonds (distance) P-C4' energy: -145.327 flat angles C4'-P-C4' energy: -159.341 flat angles P-C4'-P energy: -108.105 tors. eta vs tors. theta energy: -206.910 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -2404.381152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.381152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.594436 (E_RNA) where: Base-Base interactions energy: -1654.044 where: short stacking energy: -747.434 Base-Backbone interact. energy: -2.911 local terms energy: -758.639650 where: bonds (distance) C4'-P energy: -142.686 bonds (distance) P-C4' energy: -142.853 flat angles C4'-P-C4' energy: -162.642 flat angles P-C4'-P energy: -101.449 tors. eta vs tors. theta energy: -209.010 Dist. restrs. and SS energy: 11.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -2345.252309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.252309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.947844 (E_RNA) where: Base-Base interactions energy: -1638.490 where: short stacking energy: -706.957 Base-Backbone interact. energy: -1.784 local terms energy: -710.674254 where: bonds (distance) C4'-P energy: -145.942 bonds (distance) P-C4' energy: -127.869 flat angles C4'-P-C4' energy: -161.686 flat angles P-C4'-P energy: -82.178 tors. eta vs tors. theta energy: -192.998 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -2214.403026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.403026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.141326 (E_RNA) where: Base-Base interactions energy: -1535.711 where: short stacking energy: -669.237 Base-Backbone interact. energy: -2.390 local terms energy: -686.040317 where: bonds (distance) C4'-P energy: -122.832 bonds (distance) P-C4' energy: -135.784 flat angles C4'-P-C4' energy: -162.973 flat angles P-C4'-P energy: -75.328 tors. eta vs tors. theta energy: -189.124 Dist. restrs. and SS energy: 9.738 (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: 3 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -2057.251535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.251535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.127314 (E_RNA) where: Base-Base interactions energy: -1400.691 where: short stacking energy: -597.989 Base-Backbone interact. energy: 3.287 local terms energy: -675.722500 where: bonds (distance) C4'-P energy: -134.720 bonds (distance) P-C4' energy: -138.227 flat angles C4'-P-C4' energy: -145.601 flat angles P-C4'-P energy: -95.470 tors. eta vs tors. theta energy: -161.704 Dist. restrs. and SS energy: 15.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -1920.032494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.032494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.162527 (E_RNA) where: Base-Base interactions energy: -1347.550 where: short stacking energy: -571.536 Base-Backbone interact. energy: -1.675 local terms energy: -596.937856 where: bonds (distance) C4'-P energy: -121.496 bonds (distance) P-C4' energy: -101.386 flat angles C4'-P-C4' energy: -141.082 flat angles P-C4'-P energy: -72.797 tors. eta vs tors. theta energy: -160.176 Dist. restrs. and SS energy: 26.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -1914.900403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.900403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.209741 (E_RNA) where: Base-Base interactions energy: -1357.648 where: short stacking energy: -574.702 Base-Backbone interact. energy: 4.376 local terms energy: -580.937163 where: bonds (distance) C4'-P energy: -95.507 bonds (distance) P-C4' energy: -125.660 flat angles C4'-P-C4' energy: -129.127 flat angles P-C4'-P energy: -92.051 tors. eta vs tors. theta energy: -138.592 Dist. restrs. and SS energy: 19.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1617.933808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.933808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.169793 (E_RNA) where: Base-Base interactions energy: -1167.829 where: short stacking energy: -470.592 Base-Backbone interact. energy: -0.372 local terms energy: -480.968606 where: bonds (distance) C4'-P energy: -102.577 bonds (distance) P-C4' energy: -89.135 flat angles C4'-P-C4' energy: -111.199 flat angles P-C4'-P energy: -59.222 tors. eta vs tors. theta energy: -118.836 Dist. restrs. and SS energy: 31.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2497.425978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.425978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.650439 (E_RNA) where: Base-Base interactions energy: -1743.535 where: short stacking energy: -740.779 Base-Backbone interact. energy: -6.129 local terms energy: -752.986611 where: bonds (distance) C4'-P energy: -147.458 bonds (distance) P-C4' energy: -143.125 flat angles C4'-P-C4' energy: -161.151 flat angles P-C4'-P energy: -107.536 tors. eta vs tors. theta energy: -193.717 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: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -2406.408213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.408213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.335873 (E_RNA) where: Base-Base interactions energy: -1683.177 where: short stacking energy: -724.055 Base-Backbone interact. energy: -1.871 local terms energy: -726.287735 where: bonds (distance) C4'-P energy: -134.652 bonds (distance) P-C4' energy: -138.469 flat angles C4'-P-C4' energy: -158.604 flat angles P-C4'-P energy: -106.829 tors. eta vs tors. theta energy: -187.734 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -2342.499792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.499792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.082899 (E_RNA) where: Base-Base interactions energy: -1601.921 where: short stacking energy: -714.529 Base-Backbone interact. energy: 0.162 local terms energy: -749.323904 where: bonds (distance) C4'-P energy: -143.267 bonds (distance) P-C4' energy: -152.206 flat angles C4'-P-C4' energy: -151.449 flat angles P-C4'-P energy: -96.897 tors. eta vs tors. theta energy: -205.505 Dist. restrs. and SS energy: 8.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -2179.738798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.738798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.503995 (E_RNA) where: Base-Base interactions energy: -1518.596 where: short stacking energy: -663.850 Base-Backbone interact. energy: 3.523 local terms energy: -675.431289 where: bonds (distance) C4'-P energy: -129.952 bonds (distance) P-C4' energy: -130.899 flat angles C4'-P-C4' energy: -135.350 flat angles P-C4'-P energy: -87.170 tors. eta vs tors. theta energy: -192.061 Dist. restrs. and SS energy: 10.765 (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: 3 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -2021.428915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.428915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.543565 (E_RNA) where: Base-Base interactions energy: -1393.950 where: short stacking energy: -597.883 Base-Backbone interact. energy: -2.400 local terms energy: -644.194118 where: bonds (distance) C4'-P energy: -130.872 bonds (distance) P-C4' energy: -132.182 flat angles C4'-P-C4' energy: -128.782 flat angles P-C4'-P energy: -83.503 tors. eta vs tors. theta energy: -168.856 Dist. restrs. and SS energy: 19.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -1910.695754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.695754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.314355 (E_RNA) where: Base-Base interactions energy: -1306.243 where: short stacking energy: -546.024 Base-Backbone interact. energy: -1.166 local terms energy: -619.905318 where: bonds (distance) C4'-P energy: -121.755 bonds (distance) P-C4' energy: -140.267 flat angles C4'-P-C4' energy: -126.348 flat angles P-C4'-P energy: -78.542 tors. eta vs tors. theta energy: -152.993 Dist. restrs. and SS energy: 16.619 (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: 271 Temperature: 1.285714 Total energy: -1838.257437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.257437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.300821 (E_RNA) where: Base-Base interactions energy: -1292.654 where: short stacking energy: -550.653 Base-Backbone interact. energy: -4.703 local terms energy: -557.943571 where: bonds (distance) C4'-P energy: -120.836 bonds (distance) P-C4' energy: -88.233 flat angles C4'-P-C4' energy: -139.458 flat angles P-C4'-P energy: -67.814 tors. eta vs tors. theta energy: -141.603 Dist. restrs. and SS energy: 17.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1648.133464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.133464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.159741 (E_RNA) where: Base-Base interactions energy: -1152.441 where: short stacking energy: -451.623 Base-Backbone interact. energy: 6.967 local terms energy: -533.685277 where: bonds (distance) C4'-P energy: -107.580 bonds (distance) P-C4' energy: -108.781 flat angles C4'-P-C4' energy: -111.985 flat angles P-C4'-P energy: -80.234 tors. eta vs tors. theta energy: -125.106 Dist. restrs. and SS energy: 31.026 (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: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2476.211891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.211891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.904923 (E_RNA) where: Base-Base interactions energy: -1738.562 where: short stacking energy: -756.899 Base-Backbone interact. energy: -2.211 local terms energy: -742.131872 where: bonds (distance) C4'-P energy: -133.777 bonds (distance) P-C4' energy: -139.684 flat angles C4'-P-C4' energy: -152.614 flat angles P-C4'-P energy: -115.313 tors. eta vs tors. theta energy: -200.743 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -2342.730516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.730516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.888005 (E_RNA) where: Base-Base interactions energy: -1643.209 where: short stacking energy: -703.908 Base-Backbone interact. energy: -2.415 local terms energy: -702.263846 where: bonds (distance) C4'-P energy: -129.578 bonds (distance) P-C4' energy: -139.659 flat angles C4'-P-C4' energy: -158.453 flat angles P-C4'-P energy: -89.718 tors. eta vs tors. theta energy: -184.857 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: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -2297.486588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.486588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.646018 (E_RNA) where: Base-Base interactions energy: -1602.579 where: short stacking energy: -696.637 Base-Backbone interact. energy: -1.858 local terms energy: -700.209516 where: bonds (distance) C4'-P energy: -126.279 bonds (distance) P-C4' energy: -125.940 flat angles C4'-P-C4' energy: -147.945 flat angles P-C4'-P energy: -104.526 tors. eta vs tors. theta energy: -195.519 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -2168.875409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.875409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.696944 (E_RNA) where: Base-Base interactions energy: -1514.724 where: short stacking energy: -648.957 Base-Backbone interact. energy: -0.524 local terms energy: -667.448613 where: bonds (distance) C4'-P energy: -136.393 bonds (distance) P-C4' energy: -129.428 flat angles C4'-P-C4' energy: -144.100 flat angles P-C4'-P energy: -85.348 tors. eta vs tors. theta energy: -172.179 Dist. restrs. and SS energy: 13.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -2051.518103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.518103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.316108 (E_RNA) where: Base-Base interactions energy: -1416.355 where: short stacking energy: -606.645 Base-Backbone interact. energy: -1.858 local terms energy: -651.102593 where: bonds (distance) C4'-P energy: -117.680 bonds (distance) P-C4' energy: -136.708 flat angles C4'-P-C4' energy: -137.054 flat angles P-C4'-P energy: -96.767 tors. eta vs tors. theta energy: -162.893 Dist. restrs. and SS energy: 17.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -1948.007092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.007092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.721901 (E_RNA) where: Base-Base interactions energy: -1343.662 where: short stacking energy: -559.563 Base-Backbone interact. energy: -3.089 local terms energy: -609.970921 where: bonds (distance) C4'-P energy: -120.511 bonds (distance) P-C4' energy: -118.227 flat angles C4'-P-C4' energy: -132.987 flat angles P-C4'-P energy: -71.900 tors. eta vs tors. theta energy: -166.346 Dist. restrs. and SS energy: 8.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -1890.003579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.003579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.281110 (E_RNA) where: Base-Base interactions energy: -1293.579 where: short stacking energy: -554.336 Base-Backbone interact. energy: -2.561 local terms energy: -609.140877 where: bonds (distance) C4'-P energy: -115.758 bonds (distance) P-C4' energy: -121.731 flat angles C4'-P-C4' energy: -129.112 flat angles P-C4'-P energy: -81.172 tors. eta vs tors. theta energy: -161.368 Dist. restrs. and SS energy: 15.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1685.830314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.830314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.844815 (E_RNA) where: Base-Base interactions energy: -1193.621 where: short stacking energy: -494.055 Base-Backbone interact. energy: 2.216 local terms energy: -527.439912 where: bonds (distance) C4'-P energy: -95.548 bonds (distance) P-C4' energy: -117.348 flat angles C4'-P-C4' energy: -123.498 flat angles P-C4'-P energy: -63.819 tors. eta vs tors. theta energy: -127.226 Dist. restrs. and SS energy: 33.015 (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: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2503.247202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.247202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.381978 (E_RNA) where: Base-Base interactions energy: -1751.284 where: short stacking energy: -761.521 Base-Backbone interact. energy: -2.734 local terms energy: -755.364112 where: bonds (distance) C4'-P energy: -131.251 bonds (distance) P-C4' energy: -132.244 flat angles C4'-P-C4' energy: -154.947 flat angles P-C4'-P energy: -124.299 tors. eta vs tors. theta energy: -212.624 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -2385.063241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.063241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.737403 (E_RNA) where: Base-Base interactions energy: -1674.573 where: short stacking energy: -720.203 Base-Backbone interact. energy: -1.742 local terms energy: -712.421753 where: bonds (distance) C4'-P energy: -141.760 bonds (distance) P-C4' energy: -139.511 flat angles C4'-P-C4' energy: -147.028 flat angles P-C4'-P energy: -93.623 tors. eta vs tors. theta energy: -190.499 Dist. restrs. and SS energy: 3.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -2334.681901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.681901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.894150 (E_RNA) where: Base-Base interactions energy: -1598.252 where: short stacking energy: -701.222 Base-Backbone interact. energy: -3.124 local terms energy: -740.518007 where: bonds (distance) C4'-P energy: -133.925 bonds (distance) P-C4' energy: -151.659 flat angles C4'-P-C4' energy: -152.163 flat angles P-C4'-P energy: -111.866 tors. eta vs tors. theta energy: -190.904 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -2237.013528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.013528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.770759 (E_RNA) where: Base-Base interactions energy: -1550.280 where: short stacking energy: -674.561 Base-Backbone interact. energy: 5.902 local terms energy: -700.392645 where: bonds (distance) C4'-P energy: -116.676 bonds (distance) P-C4' energy: -130.571 flat angles C4'-P-C4' energy: -167.401 flat angles P-C4'-P energy: -90.713 tors. eta vs tors. theta energy: -195.031 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -2065.344820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.344820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.559461 (E_RNA) where: Base-Base interactions energy: -1428.111 where: short stacking energy: -621.882 Base-Backbone interact. energy: 1.110 local terms energy: -652.558301 where: bonds (distance) C4'-P energy: -111.858 bonds (distance) P-C4' energy: -123.663 flat angles C4'-P-C4' energy: -143.973 flat angles P-C4'-P energy: -91.813 tors. eta vs tors. theta energy: -181.252 Dist. restrs. and SS energy: 14.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -1948.263320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.263320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.971005 (E_RNA) where: Base-Base interactions energy: -1345.541 where: short stacking energy: -550.212 Base-Backbone interact. energy: -0.718 local terms energy: -610.712214 where: bonds (distance) C4'-P energy: -116.421 bonds (distance) P-C4' energy: -134.331 flat angles C4'-P-C4' energy: -128.890 flat angles P-C4'-P energy: -72.301 tors. eta vs tors. theta energy: -158.770 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: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -1867.979485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.979485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.688049 (E_RNA) where: Base-Base interactions energy: -1321.783 where: short stacking energy: -555.608 Base-Backbone interact. energy: 0.036 local terms energy: -559.941687 where: bonds (distance) C4'-P energy: -89.831 bonds (distance) P-C4' energy: -112.540 flat angles C4'-P-C4' energy: -129.624 flat angles P-C4'-P energy: -84.349 tors. eta vs tors. theta energy: -143.598 Dist. restrs. and SS energy: 13.709 (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: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1620.635455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.635455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.421225 (E_RNA) where: Base-Base interactions energy: -1145.975 where: short stacking energy: -504.582 Base-Backbone interact. energy: 4.472 local terms energy: -526.917643 where: bonds (distance) C4'-P energy: -108.140 bonds (distance) P-C4' energy: -102.770 flat angles C4'-P-C4' energy: -116.901 flat angles P-C4'-P energy: -67.582 tors. eta vs tors. theta energy: -131.525 Dist. restrs. and SS energy: 47.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2500.075653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.075653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.668323 (E_RNA) where: Base-Base interactions energy: -1736.772 where: short stacking energy: -763.150 Base-Backbone interact. energy: -1.169 local terms energy: -764.727303 where: bonds (distance) C4'-P energy: -143.760 bonds (distance) P-C4' energy: -146.827 flat angles C4'-P-C4' energy: -162.934 flat angles P-C4'-P energy: -102.633 tors. eta vs tors. theta energy: -208.574 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: 1 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -2392.714413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.714413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.003455 (E_RNA) where: Base-Base interactions energy: -1674.984 where: short stacking energy: -730.947 Base-Backbone interact. energy: -1.656 local terms energy: -720.363536 where: bonds (distance) C4'-P energy: -130.854 bonds (distance) P-C4' energy: -142.044 flat angles C4'-P-C4' energy: -156.039 flat angles P-C4'-P energy: -98.133 tors. eta vs tors. theta energy: -193.294 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: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -2315.351780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.351780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.325975 (E_RNA) where: Base-Base interactions energy: -1588.780 where: short stacking energy: -694.823 Base-Backbone interact. energy: -1.500 local terms energy: -736.045666 where: bonds (distance) C4'-P energy: -131.726 bonds (distance) P-C4' energy: -147.507 flat angles C4'-P-C4' energy: -151.296 flat angles P-C4'-P energy: -97.339 tors. eta vs tors. theta energy: -208.178 Dist. restrs. and SS energy: 10.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -2242.261590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.261590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.284824 (E_RNA) where: Base-Base interactions energy: -1552.418 where: short stacking energy: -674.881 Base-Backbone interact. energy: -0.854 local terms energy: -700.013316 where: bonds (distance) C4'-P energy: -128.975 bonds (distance) P-C4' energy: -139.170 flat angles C4'-P-C4' energy: -140.759 flat angles P-C4'-P energy: -90.418 tors. eta vs tors. theta energy: -200.692 Dist. restrs. and SS energy: 11.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -2060.130914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.130914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.409494 (E_RNA) where: Base-Base interactions energy: -1393.350 where: short stacking energy: -617.665 Base-Backbone interact. energy: -4.022 local terms energy: -678.038400 where: bonds (distance) C4'-P energy: -117.979 bonds (distance) P-C4' energy: -130.359 flat angles C4'-P-C4' energy: -158.333 flat angles P-C4'-P energy: -84.729 tors. eta vs tors. theta energy: -186.638 Dist. restrs. and SS energy: 15.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -1925.179579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.179579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.964258 (E_RNA) where: Base-Base interactions energy: -1359.415 where: short stacking energy: -565.299 Base-Backbone interact. energy: 1.395 local terms energy: -580.944355 where: bonds (distance) C4'-P energy: -127.804 bonds (distance) P-C4' energy: -114.962 flat angles C4'-P-C4' energy: -103.478 flat angles P-C4'-P energy: -78.866 tors. eta vs tors. theta energy: -155.834 Dist. restrs. and SS energy: 13.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -1903.848186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.848186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.693371 (E_RNA) where: Base-Base interactions energy: -1306.686 where: short stacking energy: -572.945 Base-Backbone interact. energy: -0.743 local terms energy: -609.264622 where: bonds (distance) C4'-P energy: -126.191 bonds (distance) P-C4' energy: -124.264 flat angles C4'-P-C4' energy: -121.867 flat angles P-C4'-P energy: -77.814 tors. eta vs tors. theta energy: -159.129 Dist. restrs. and SS energy: 12.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1648.699870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.699870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.411336 (E_RNA) where: Base-Base interactions energy: -1176.395 where: short stacking energy: -501.108 Base-Backbone interact. energy: 2.368 local terms energy: -514.384695 where: bonds (distance) C4'-P energy: -94.379 bonds (distance) P-C4' energy: -113.137 flat angles C4'-P-C4' energy: -108.967 flat angles P-C4'-P energy: -84.987 tors. eta vs tors. theta energy: -112.914 Dist. restrs. and SS energy: 39.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2514.794134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.794134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.474096 (E_RNA) where: Base-Base interactions energy: -1754.578 where: short stacking energy: -778.946 Base-Backbone interact. energy: -1.295 local terms energy: -762.600754 where: bonds (distance) C4'-P energy: -131.443 bonds (distance) P-C4' energy: -149.789 flat angles C4'-P-C4' energy: -155.772 flat angles P-C4'-P energy: -114.596 tors. eta vs tors. theta energy: -211.000 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: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -2420.473044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.473044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.972759 (E_RNA) where: Base-Base interactions energy: -1683.714 where: short stacking energy: -705.246 Base-Backbone interact. energy: -1.466 local terms energy: -739.792909 where: bonds (distance) C4'-P energy: -141.068 bonds (distance) P-C4' energy: -145.335 flat angles C4'-P-C4' energy: -158.570 flat angles P-C4'-P energy: -105.319 tors. eta vs tors. theta energy: -189.501 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -2335.678325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.678325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.788155 (E_RNA) where: Base-Base interactions energy: -1626.349 where: short stacking energy: -726.535 Base-Backbone interact. energy: -1.224 local terms energy: -720.215248 where: bonds (distance) C4'-P energy: -108.403 bonds (distance) P-C4' energy: -149.102 flat angles C4'-P-C4' energy: -157.978 flat angles P-C4'-P energy: -92.470 tors. eta vs tors. theta energy: -212.263 Dist. restrs. and SS energy: 12.110 (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: 7 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -2249.237782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.237782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.433047 (E_RNA) where: Base-Base interactions energy: -1553.176 where: short stacking energy: -666.111 Base-Backbone interact. energy: -1.797 local terms energy: -700.460071 where: bonds (distance) C4'-P energy: -133.291 bonds (distance) P-C4' energy: -121.364 flat angles C4'-P-C4' energy: -151.963 flat angles P-C4'-P energy: -94.924 tors. eta vs tors. theta energy: -198.919 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -2049.938462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.938462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.755502 (E_RNA) where: Base-Base interactions energy: -1426.040 where: short stacking energy: -596.197 Base-Backbone interact. energy: -1.079 local terms energy: -640.636820 where: bonds (distance) C4'-P energy: -109.730 bonds (distance) P-C4' energy: -131.494 flat angles C4'-P-C4' energy: -144.924 flat angles P-C4'-P energy: -83.639 tors. eta vs tors. theta energy: -170.850 Dist. restrs. and SS energy: 17.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -1969.759178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.759178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.150142 (E_RNA) where: Base-Base interactions energy: -1349.170 where: short stacking energy: -569.347 Base-Backbone interact. energy: -2.503 local terms energy: -633.477315 where: bonds (distance) C4'-P energy: -130.471 bonds (distance) P-C4' energy: -126.929 flat angles C4'-P-C4' energy: -124.553 flat angles P-C4'-P energy: -90.474 tors. eta vs tors. theta energy: -161.050 Dist. restrs. and SS energy: 15.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -1888.546229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.546229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.424893 (E_RNA) where: Base-Base interactions energy: -1337.218 where: short stacking energy: -557.644 Base-Backbone interact. energy: -0.357 local terms energy: -562.849551 where: bonds (distance) C4'-P energy: -115.318 bonds (distance) P-C4' energy: -108.062 flat angles C4'-P-C4' energy: -118.150 flat angles P-C4'-P energy: -76.861 tors. eta vs tors. theta energy: -144.460 Dist. restrs. and SS energy: 11.879 (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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1625.881717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.881717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.089303 (E_RNA) where: Base-Base interactions energy: -1150.245 where: short stacking energy: -507.780 Base-Backbone interact. energy: -2.106 local terms energy: -502.738775 where: bonds (distance) C4'-P energy: -101.377 bonds (distance) P-C4' energy: -86.850 flat angles C4'-P-C4' energy: -126.959 flat angles P-C4'-P energy: -72.390 tors. eta vs tors. theta energy: -115.162 Dist. restrs. and SS energy: 29.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2493.790466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.790466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.425208 (E_RNA) where: Base-Base interactions energy: -1726.520 where: short stacking energy: -750.854 Base-Backbone interact. energy: -4.434 local terms energy: -767.471730 where: bonds (distance) C4'-P energy: -139.568 bonds (distance) P-C4' energy: -136.712 flat angles C4'-P-C4' energy: -167.587 flat angles P-C4'-P energy: -110.216 tors. eta vs tors. theta energy: -213.388 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -2435.237698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.237698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.064188 (E_RNA) where: Base-Base interactions energy: -1716.338 where: short stacking energy: -719.635 Base-Backbone interact. energy: -4.508 local terms energy: -718.218760 where: bonds (distance) C4'-P energy: -142.489 bonds (distance) P-C4' energy: -151.738 flat angles C4'-P-C4' energy: -155.050 flat angles P-C4'-P energy: -79.776 tors. eta vs tors. theta energy: -189.165 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -2335.560575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.560575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.819983 (E_RNA) where: Base-Base interactions energy: -1621.796 where: short stacking energy: -718.198 Base-Backbone interact. energy: -0.439 local terms energy: -722.585186 where: bonds (distance) C4'-P energy: -132.572 bonds (distance) P-C4' energy: -136.036 flat angles C4'-P-C4' energy: -156.984 flat angles P-C4'-P energy: -94.901 tors. eta vs tors. theta energy: -202.092 Dist. restrs. and SS energy: 9.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -2214.775732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.775732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.603117 (E_RNA) where: Base-Base interactions energy: -1537.583 where: short stacking energy: -670.647 Base-Backbone interact. energy: 2.882 local terms energy: -686.902588 where: bonds (distance) C4'-P energy: -136.266 bonds (distance) P-C4' energy: -127.225 flat angles C4'-P-C4' energy: -142.642 flat angles P-C4'-P energy: -89.680 tors. eta vs tors. theta energy: -191.090 Dist. restrs. and SS energy: 6.827 (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: 3 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -2061.294126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.294126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.452744 (E_RNA) where: Base-Base interactions energy: -1433.633 where: short stacking energy: -614.639 Base-Backbone interact. energy: -1.473 local terms energy: -637.346967 where: bonds (distance) C4'-P energy: -128.128 bonds (distance) P-C4' energy: -112.532 flat angles C4'-P-C4' energy: -138.976 flat angles P-C4'-P energy: -85.426 tors. eta vs tors. theta energy: -172.285 Dist. restrs. and SS energy: 11.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -1980.316903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.316903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.119514 (E_RNA) where: Base-Base interactions energy: -1351.589 where: short stacking energy: -562.105 Base-Backbone interact. energy: 1.776 local terms energy: -643.306268 where: bonds (distance) C4'-P energy: -121.506 bonds (distance) P-C4' energy: -117.334 flat angles C4'-P-C4' energy: -140.848 flat angles P-C4'-P energy: -99.766 tors. eta vs tors. theta energy: -163.852 Dist. restrs. and SS energy: 12.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -1904.677285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.677285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.803133 (E_RNA) where: Base-Base interactions energy: -1302.199 where: short stacking energy: -539.536 Base-Backbone interact. energy: -0.555 local terms energy: -615.048786 where: bonds (distance) C4'-P energy: -116.912 bonds (distance) P-C4' energy: -127.523 flat angles C4'-P-C4' energy: -135.503 flat angles P-C4'-P energy: -82.190 tors. eta vs tors. theta energy: -152.921 Dist. restrs. and SS energy: 13.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1596.048528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.048528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.023049 (E_RNA) where: Base-Base interactions energy: -1159.743 where: short stacking energy: -482.134 Base-Backbone interact. energy: 11.193 local terms energy: -491.473264 where: bonds (distance) C4'-P energy: -101.762 bonds (distance) P-C4' energy: -89.961 flat angles C4'-P-C4' energy: -98.918 flat angles P-C4'-P energy: -71.052 tors. eta vs tors. theta energy: -129.780 Dist. restrs. and SS energy: 43.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2531.133356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.133356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.592464 (E_RNA) where: Base-Base interactions energy: -1737.757 where: short stacking energy: -761.177 Base-Backbone interact. energy: -3.346 local terms energy: -795.489837 where: bonds (distance) C4'-P energy: -149.788 bonds (distance) P-C4' energy: -157.973 flat angles C4'-P-C4' energy: -163.608 flat angles P-C4'-P energy: -111.653 tors. eta vs tors. theta energy: -212.468 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -2427.480284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.480284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.807310 (E_RNA) where: Base-Base interactions energy: -1667.397 where: short stacking energy: -724.449 Base-Backbone interact. energy: -4.064 local terms energy: -761.346028 where: bonds (distance) C4'-P energy: -150.458 bonds (distance) P-C4' energy: -145.629 flat angles C4'-P-C4' energy: -160.320 flat angles P-C4'-P energy: -109.121 tors. eta vs tors. theta energy: -195.819 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: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -2317.946778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.946778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.060572 (E_RNA) where: Base-Base interactions energy: -1618.618 where: short stacking energy: -712.906 Base-Backbone interact. energy: -1.490 local terms energy: -707.952259 where: bonds (distance) C4'-P energy: -130.958 bonds (distance) P-C4' energy: -136.755 flat angles C4'-P-C4' energy: -156.099 flat angles P-C4'-P energy: -94.349 tors. eta vs tors. theta energy: -189.791 Dist. restrs. and SS energy: 10.114 (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: 3 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -2158.618191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.618191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.804158 (E_RNA) where: Base-Base interactions energy: -1506.350 where: short stacking energy: -636.354 Base-Backbone interact. energy: -2.140 local terms energy: -660.314369 where: bonds (distance) C4'-P energy: -116.347 bonds (distance) P-C4' energy: -128.489 flat angles C4'-P-C4' energy: -154.768 flat angles P-C4'-P energy: -86.300 tors. eta vs tors. theta energy: -174.411 Dist. restrs. and SS energy: 10.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -2144.379513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.379513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.106876 (E_RNA) where: Base-Base interactions energy: -1491.225 where: short stacking energy: -636.677 Base-Backbone interact. energy: -0.673 local terms energy: -658.208900 where: bonds (distance) C4'-P energy: -120.398 bonds (distance) P-C4' energy: -133.932 flat angles C4'-P-C4' energy: -140.141 flat angles P-C4'-P energy: -86.030 tors. eta vs tors. theta energy: -177.708 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -2009.409920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.409920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.891718 (E_RNA) where: Base-Base interactions energy: -1392.268 where: short stacking energy: -598.811 Base-Backbone interact. energy: -1.594 local terms energy: -628.030352 where: bonds (distance) C4'-P energy: -115.781 bonds (distance) P-C4' energy: -129.035 flat angles C4'-P-C4' energy: -134.521 flat angles P-C4'-P energy: -89.827 tors. eta vs tors. theta energy: -158.867 Dist. restrs. and SS energy: 12.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -1895.952059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.952059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.752323 (E_RNA) where: Base-Base interactions energy: -1312.187 where: short stacking energy: -534.952 Base-Backbone interact. energy: -0.315 local terms energy: -595.250492 where: bonds (distance) C4'-P energy: -105.015 bonds (distance) P-C4' energy: -116.879 flat angles C4'-P-C4' energy: -129.295 flat angles P-C4'-P energy: -90.834 tors. eta vs tors. theta energy: -153.227 Dist. restrs. and SS energy: 11.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1623.345989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.345989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.250464 (E_RNA) where: Base-Base interactions energy: -1121.538 where: short stacking energy: -464.694 Base-Backbone interact. energy: 1.131 local terms energy: -530.843399 where: bonds (distance) C4'-P energy: -106.297 bonds (distance) P-C4' energy: -128.619 flat angles C4'-P-C4' energy: -104.375 flat angles P-C4'-P energy: -74.904 tors. eta vs tors. theta energy: -116.648 Dist. restrs. and SS energy: 27.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2525.305601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.305601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.412094 (E_RNA) where: Base-Base interactions energy: -1775.206 where: short stacking energy: -764.194 Base-Backbone interact. energy: -0.502 local terms energy: -751.703962 where: bonds (distance) C4'-P energy: -121.055 bonds (distance) P-C4' energy: -142.344 flat angles C4'-P-C4' energy: -160.356 flat angles P-C4'-P energy: -120.185 tors. eta vs tors. theta energy: -207.764 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -2408.519208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.519208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.218657 (E_RNA) where: Base-Base interactions energy: -1662.514 where: short stacking energy: -714.699 Base-Backbone interact. energy: -2.607 local terms energy: -749.097607 where: bonds (distance) C4'-P energy: -136.244 bonds (distance) P-C4' energy: -154.046 flat angles C4'-P-C4' energy: -153.249 flat angles P-C4'-P energy: -104.545 tors. eta vs tors. theta energy: -201.014 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: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -2320.623790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.623790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.012604 (E_RNA) where: Base-Base interactions energy: -1611.249 where: short stacking energy: -726.306 Base-Backbone interact. energy: 0.636 local terms energy: -718.399529 where: bonds (distance) C4'-P energy: -117.615 bonds (distance) P-C4' energy: -135.755 flat angles C4'-P-C4' energy: -165.285 flat angles P-C4'-P energy: -99.092 tors. eta vs tors. theta energy: -200.653 Dist. restrs. and SS energy: 8.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -2140.056629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.056629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.861393 (E_RNA) where: Base-Base interactions energy: -1490.917 where: short stacking energy: -633.213 Base-Backbone interact. energy: -0.479 local terms energy: -655.465521 where: bonds (distance) C4'-P energy: -140.801 bonds (distance) P-C4' energy: -119.763 flat angles C4'-P-C4' energy: -136.775 flat angles P-C4'-P energy: -85.778 tors. eta vs tors. theta energy: -172.349 Dist. restrs. and SS energy: 6.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -2188.341870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.341870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.327786 (E_RNA) where: Base-Base interactions energy: -1543.579 where: short stacking energy: -649.471 Base-Backbone interact. energy: 1.258 local terms energy: -655.007689 where: bonds (distance) C4'-P energy: -111.350 bonds (distance) P-C4' energy: -120.163 flat angles C4'-P-C4' energy: -159.319 flat angles P-C4'-P energy: -80.942 tors. eta vs tors. theta energy: -183.233 Dist. restrs. and SS energy: 8.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -1936.500680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.500680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.754357 (E_RNA) where: Base-Base interactions energy: -1334.853 where: short stacking energy: -580.505 Base-Backbone interact. energy: -0.478 local terms energy: -619.423609 where: bonds (distance) C4'-P energy: -105.414 bonds (distance) P-C4' energy: -126.750 flat angles C4'-P-C4' energy: -149.164 flat angles P-C4'-P energy: -70.136 tors. eta vs tors. theta energy: -167.959 Dist. restrs. and SS energy: 18.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -1852.132619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.132619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.912360 (E_RNA) where: Base-Base interactions energy: -1252.412 where: short stacking energy: -537.157 Base-Backbone interact. energy: -1.116 local terms energy: -612.383520 where: bonds (distance) C4'-P energy: -122.422 bonds (distance) P-C4' energy: -131.740 flat angles C4'-P-C4' energy: -129.994 flat angles P-C4'-P energy: -73.429 tors. eta vs tors. theta energy: -154.800 Dist. restrs. and SS energy: 13.780 (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: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1583.617294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.617294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.828976 (E_RNA) where: Base-Base interactions energy: -1107.060 where: short stacking energy: -465.583 Base-Backbone interact. energy: -0.290 local terms energy: -500.478844 where: bonds (distance) C4'-P energy: -95.593 bonds (distance) P-C4' energy: -118.326 flat angles C4'-P-C4' energy: -117.953 flat angles P-C4'-P energy: -50.208 tors. eta vs tors. theta energy: -118.400 Dist. restrs. and SS energy: 24.212 (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: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2487.616884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.616884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.625043 (E_RNA) where: Base-Base interactions energy: -1716.442 where: short stacking energy: -732.978 Base-Backbone interact. energy: -0.957 local terms energy: -774.226089 where: bonds (distance) C4'-P energy: -131.953 bonds (distance) P-C4' energy: -156.012 flat angles C4'-P-C4' energy: -155.903 flat angles P-C4'-P energy: -121.446 tors. eta vs tors. theta energy: -208.911 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -2417.501605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.501605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.174212 (E_RNA) where: Base-Base interactions energy: -1672.149 where: short stacking energy: -732.703 Base-Backbone interact. energy: -1.077 local terms energy: -748.947306 where: bonds (distance) C4'-P energy: -136.797 bonds (distance) P-C4' energy: -156.441 flat angles C4'-P-C4' energy: -149.296 flat angles P-C4'-P energy: -114.475 tors. eta vs tors. theta energy: -191.938 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -2340.493558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.493558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.984191 (E_RNA) where: Base-Base interactions energy: -1617.640 where: short stacking energy: -711.981 Base-Backbone interact. energy: -3.450 local terms energy: -729.894437 where: bonds (distance) C4'-P energy: -133.952 bonds (distance) P-C4' energy: -130.448 flat angles C4'-P-C4' energy: -149.346 flat angles P-C4'-P energy: -109.031 tors. eta vs tors. theta energy: -207.118 Dist. restrs. and SS energy: 10.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -2227.327850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.327850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.232395 (E_RNA) where: Base-Base interactions energy: -1536.555 where: short stacking energy: -650.921 Base-Backbone interact. energy: -4.044 local terms energy: -694.633128 where: bonds (distance) C4'-P energy: -119.160 bonds (distance) P-C4' energy: -137.145 flat angles C4'-P-C4' energy: -152.420 flat angles P-C4'-P energy: -96.048 tors. eta vs tors. theta energy: -189.860 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -2110.889157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.889157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.482527 (E_RNA) where: Base-Base interactions energy: -1461.710 where: short stacking energy: -657.967 Base-Backbone interact. energy: -0.155 local terms energy: -656.617113 where: bonds (distance) C4'-P energy: -126.265 bonds (distance) P-C4' energy: -113.987 flat angles C4'-P-C4' energy: -147.408 flat angles P-C4'-P energy: -85.748 tors. eta vs tors. theta energy: -183.208 Dist. restrs. and SS energy: 7.593 (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: 279 Temperature: 1.221429 Total energy: -1917.840896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.840896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.849589 (E_RNA) where: Base-Base interactions energy: -1312.780 where: short stacking energy: -563.836 Base-Backbone interact. energy: 0.894 local terms energy: -624.963941 where: bonds (distance) C4'-P energy: -132.422 bonds (distance) P-C4' energy: -126.353 flat angles C4'-P-C4' energy: -137.720 flat angles P-C4'-P energy: -72.653 tors. eta vs tors. theta energy: -155.815 Dist. restrs. and SS energy: 19.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -1854.273691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.273691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.885546 (E_RNA) where: Base-Base interactions energy: -1296.242 where: short stacking energy: -525.740 Base-Backbone interact. energy: -1.758 local terms energy: -570.886017 where: bonds (distance) C4'-P energy: -122.481 bonds (distance) P-C4' energy: -129.476 flat angles C4'-P-C4' energy: -113.389 flat angles P-C4'-P energy: -64.104 tors. eta vs tors. theta energy: -141.436 Dist. restrs. and SS energy: 14.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1579.100899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.100899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.156370 (E_RNA) where: Base-Base interactions energy: -1124.655 where: short stacking energy: -448.365 Base-Backbone interact. energy: -1.868 local terms energy: -481.633083 where: bonds (distance) C4'-P energy: -85.601 bonds (distance) P-C4' energy: -109.136 flat angles C4'-P-C4' energy: -120.398 flat angles P-C4'-P energy: -50.040 tors. eta vs tors. theta energy: -116.457 Dist. restrs. and SS energy: 29.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2507.442307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.442307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.171511 (E_RNA) where: Base-Base interactions energy: -1743.489 where: short stacking energy: -754.843 Base-Backbone interact. energy: -0.666 local terms energy: -767.016614 where: bonds (distance) C4'-P energy: -134.072 bonds (distance) P-C4' energy: -156.783 flat angles C4'-P-C4' energy: -160.605 flat angles P-C4'-P energy: -102.937 tors. eta vs tors. theta energy: -212.620 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: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -2384.462737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.462737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.830166 (E_RNA) where: Base-Base interactions energy: -1656.465 where: short stacking energy: -719.656 Base-Backbone interact. energy: -3.242 local terms energy: -730.123415 where: bonds (distance) C4'-P energy: -136.876 bonds (distance) P-C4' energy: -142.379 flat angles C4'-P-C4' energy: -156.047 flat angles P-C4'-P energy: -105.248 tors. eta vs tors. theta energy: -189.573 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -2326.311424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.311424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.995454 (E_RNA) where: Base-Base interactions energy: -1607.619 where: short stacking energy: -704.273 Base-Backbone interact. energy: -1.636 local terms energy: -725.740026 where: bonds (distance) C4'-P energy: -139.224 bonds (distance) P-C4' energy: -141.007 flat angles C4'-P-C4' energy: -153.473 flat angles P-C4'-P energy: -93.325 tors. eta vs tors. theta energy: -198.711 Dist. restrs. and SS energy: 8.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -2253.875800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.875800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.827876 (E_RNA) where: Base-Base interactions energy: -1561.772 where: short stacking energy: -676.482 Base-Backbone interact. energy: -3.733 local terms energy: -697.322100 where: bonds (distance) C4'-P energy: -132.964 bonds (distance) P-C4' energy: -133.050 flat angles C4'-P-C4' energy: -157.463 flat angles P-C4'-P energy: -77.702 tors. eta vs tors. theta energy: -196.143 Dist. restrs. and SS energy: 8.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -2047.996338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.996338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.636638 (E_RNA) where: Base-Base interactions energy: -1403.827 where: short stacking energy: -607.663 Base-Backbone interact. energy: 0.951 local terms energy: -661.761069 where: bonds (distance) C4'-P energy: -129.520 bonds (distance) P-C4' energy: -129.525 flat angles C4'-P-C4' energy: -147.175 flat angles P-C4'-P energy: -85.100 tors. eta vs tors. theta energy: -170.440 Dist. restrs. and SS energy: 16.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -1948.961606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.961606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.955749 (E_RNA) where: Base-Base interactions energy: -1358.136 where: short stacking energy: -573.043 Base-Backbone interact. energy: -3.446 local terms energy: -605.373764 where: bonds (distance) C4'-P energy: -108.287 bonds (distance) P-C4' energy: -127.651 flat angles C4'-P-C4' energy: -141.452 flat angles P-C4'-P energy: -74.601 tors. eta vs tors. theta energy: -153.384 Dist. restrs. and SS energy: 17.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -1861.467419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.467419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.320879 (E_RNA) where: Base-Base interactions energy: -1294.093 where: short stacking energy: -532.458 Base-Backbone interact. energy: -1.850 local terms energy: -577.378219 where: bonds (distance) C4'-P energy: -96.719 bonds (distance) P-C4' energy: -128.822 flat angles C4'-P-C4' energy: -125.175 flat angles P-C4'-P energy: -78.222 tors. eta vs tors. theta energy: -148.441 Dist. restrs. and SS energy: 11.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1627.388122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.388122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.746302 (E_RNA) where: Base-Base interactions energy: -1117.371 where: short stacking energy: -484.244 Base-Backbone interact. energy: 1.722 local terms energy: -542.097541 where: bonds (distance) C4'-P energy: -93.495 bonds (distance) P-C4' energy: -119.420 flat angles C4'-P-C4' energy: -133.184 flat angles P-C4'-P energy: -66.117 tors. eta vs tors. theta energy: -129.881 Dist. restrs. and SS energy: 30.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2496.607502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.607502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.795786 (E_RNA) where: Base-Base interactions energy: -1712.552 where: short stacking energy: -765.192 Base-Backbone interact. energy: -4.258 local terms energy: -784.985708 where: bonds (distance) C4'-P energy: -140.417 bonds (distance) P-C4' energy: -155.653 flat angles C4'-P-C4' energy: -171.414 flat angles P-C4'-P energy: -105.302 tors. eta vs tors. theta energy: -212.200 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -2410.525861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.525861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.378147 (E_RNA) where: Base-Base interactions energy: -1690.296 where: short stacking energy: -733.764 Base-Backbone interact. energy: -3.855 local terms energy: -721.227058 where: bonds (distance) C4'-P energy: -138.798 bonds (distance) P-C4' energy: -139.981 flat angles C4'-P-C4' energy: -157.626 flat angles P-C4'-P energy: -95.473 tors. eta vs tors. theta energy: -189.349 Dist. restrs. and SS energy: 4.852 (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: 6 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -2294.440560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.440560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.382015 (E_RNA) where: Base-Base interactions energy: -1589.795 where: short stacking energy: -686.399 Base-Backbone interact. energy: 0.957 local terms energy: -714.544643 where: bonds (distance) C4'-P energy: -139.100 bonds (distance) P-C4' energy: -136.951 flat angles C4'-P-C4' energy: -162.063 flat angles P-C4'-P energy: -90.573 tors. eta vs tors. theta energy: -185.858 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -2270.377888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.377888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.929870 (E_RNA) where: Base-Base interactions energy: -1568.096 where: short stacking energy: -685.412 Base-Backbone interact. energy: 0.640 local terms energy: -708.474044 where: bonds (distance) C4'-P energy: -123.172 bonds (distance) P-C4' energy: -133.290 flat angles C4'-P-C4' energy: -161.447 flat angles P-C4'-P energy: -91.645 tors. eta vs tors. theta energy: -198.919 Dist. restrs. and SS energy: 5.552 (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: 3 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -2070.604835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.604835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.102282 (E_RNA) where: Base-Base interactions energy: -1427.227 where: short stacking energy: -606.593 Base-Backbone interact. energy: -0.978 local terms energy: -653.897462 where: bonds (distance) C4'-P energy: -145.344 bonds (distance) P-C4' energy: -113.322 flat angles C4'-P-C4' energy: -124.991 flat angles P-C4'-P energy: -89.614 tors. eta vs tors. theta energy: -180.626 Dist. restrs. and SS energy: 11.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -1962.483631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.483631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.299708 (E_RNA) where: Base-Base interactions energy: -1344.093 where: short stacking energy: -597.348 Base-Backbone interact. energy: -4.076 local terms energy: -632.130995 where: bonds (distance) C4'-P energy: -115.382 bonds (distance) P-C4' energy: -131.248 flat angles C4'-P-C4' energy: -132.867 flat angles P-C4'-P energy: -83.601 tors. eta vs tors. theta energy: -169.033 Dist. restrs. and SS energy: 17.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -1853.107397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.107397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.707265 (E_RNA) where: Base-Base interactions energy: -1294.631 where: short stacking energy: -554.758 Base-Backbone interact. energy: -2.160 local terms energy: -572.916370 where: bonds (distance) C4'-P energy: -106.703 bonds (distance) P-C4' energy: -111.343 flat angles C4'-P-C4' energy: -131.894 flat angles P-C4'-P energy: -76.571 tors. eta vs tors. theta energy: -146.406 Dist. restrs. and SS energy: 16.600 (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: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1634.594836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.594836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.743179 (E_RNA) where: Base-Base interactions energy: -1149.096 where: short stacking energy: -500.490 Base-Backbone interact. energy: 0.271 local terms energy: -522.918121 where: bonds (distance) C4'-P energy: -96.406 bonds (distance) P-C4' energy: -99.095 flat angles C4'-P-C4' energy: -121.630 flat angles P-C4'-P energy: -68.434 tors. eta vs tors. theta energy: -137.353 Dist. restrs. and SS energy: 37.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2508.901329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.901329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.881421 (E_RNA) where: Base-Base interactions energy: -1734.840 where: short stacking energy: -761.128 Base-Backbone interact. energy: -3.167 local terms energy: -774.874811 where: bonds (distance) C4'-P energy: -147.365 bonds (distance) P-C4' energy: -146.227 flat angles C4'-P-C4' energy: -168.111 flat angles P-C4'-P energy: -99.717 tors. eta vs tors. theta energy: -213.455 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -2390.614153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.614153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.363768 (E_RNA) where: Base-Base interactions energy: -1685.644 where: short stacking energy: -704.096 Base-Backbone interact. energy: -2.363 local terms energy: -709.357337 where: bonds (distance) C4'-P energy: -117.121 bonds (distance) P-C4' energy: -142.353 flat angles C4'-P-C4' energy: -154.072 flat angles P-C4'-P energy: -97.884 tors. eta vs tors. theta energy: -197.927 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -2303.486196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.486196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.542370 (E_RNA) where: Base-Base interactions energy: -1591.373 where: short stacking energy: -697.025 Base-Backbone interact. energy: -0.058 local terms energy: -721.112280 where: bonds (distance) C4'-P energy: -143.576 bonds (distance) P-C4' energy: -141.779 flat angles C4'-P-C4' energy: -152.520 flat angles P-C4'-P energy: -86.377 tors. eta vs tors. theta energy: -196.860 Dist. restrs. and SS energy: 9.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -2247.339895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.339895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.178755 (E_RNA) where: Base-Base interactions energy: -1559.522 where: short stacking energy: -655.889 Base-Backbone interact. energy: -1.326 local terms energy: -697.330802 where: bonds (distance) C4'-P energy: -129.749 bonds (distance) P-C4' energy: -143.785 flat angles C4'-P-C4' energy: -142.375 flat angles P-C4'-P energy: -95.722 tors. eta vs tors. theta energy: -185.700 Dist. restrs. and SS energy: 10.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -2131.620247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.620247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.232769 (E_RNA) where: Base-Base interactions energy: -1481.524 where: short stacking energy: -635.582 Base-Backbone interact. energy: -0.178 local terms energy: -657.530703 where: bonds (distance) C4'-P energy: -130.469 bonds (distance) P-C4' energy: -126.047 flat angles C4'-P-C4' energy: -130.916 flat angles P-C4'-P energy: -91.772 tors. eta vs tors. theta energy: -178.327 Dist. restrs. and SS energy: 7.613 (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: 4 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -2016.028250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.028250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.591954 (E_RNA) where: Base-Base interactions energy: -1409.325 where: short stacking energy: -580.777 Base-Backbone interact. energy: 4.163 local terms energy: -625.429611 where: bonds (distance) C4'-P energy: -111.793 bonds (distance) P-C4' energy: -145.813 flat angles C4'-P-C4' energy: -134.426 flat angles P-C4'-P energy: -75.697 tors. eta vs tors. theta energy: -157.700 Dist. restrs. and SS energy: 14.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -1904.096302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.096302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.241582 (E_RNA) where: Base-Base interactions energy: -1339.519 where: short stacking energy: -559.868 Base-Backbone interact. energy: 1.690 local terms energy: -579.412803 where: bonds (distance) C4'-P energy: -102.377 bonds (distance) P-C4' energy: -121.341 flat angles C4'-P-C4' energy: -124.667 flat angles P-C4'-P energy: -71.558 tors. eta vs tors. theta energy: -159.470 Dist. restrs. and SS energy: 13.145 (S_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: 282 Temperature: 1.350000 Total energy: -1575.702515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.702515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.714845 (E_RNA) where: Base-Base interactions energy: -1077.288 where: short stacking energy: -471.891 Base-Backbone interact. energy: 2.439 local terms energy: -542.865368 where: bonds (distance) C4'-P energy: -116.180 bonds (distance) P-C4' energy: -110.962 flat angles C4'-P-C4' energy: -117.393 flat angles P-C4'-P energy: -73.847 tors. eta vs tors. theta energy: -124.482 Dist. restrs. and SS energy: 42.012 (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: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2513.163052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.163052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.290143 (E_RNA) where: Base-Base interactions energy: -1735.176 where: short stacking energy: -764.053 Base-Backbone interact. energy: -3.558 local terms energy: -778.556366 where: bonds (distance) C4'-P energy: -137.184 bonds (distance) P-C4' energy: -155.912 flat angles C4'-P-C4' energy: -167.876 flat angles P-C4'-P energy: -105.716 tors. eta vs tors. theta energy: -211.869 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -2398.493917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.493917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.525241 (E_RNA) where: Base-Base interactions energy: -1645.358 where: short stacking energy: -694.250 Base-Backbone interact. energy: 0.304 local terms energy: -758.471865 where: bonds (distance) C4'-P energy: -137.092 bonds (distance) P-C4' energy: -152.054 flat angles C4'-P-C4' energy: -162.115 flat angles P-C4'-P energy: -109.553 tors. eta vs tors. theta energy: -197.658 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -2362.488414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.488414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.471923 (E_RNA) where: Base-Base interactions energy: -1618.392 where: short stacking energy: -741.852 Base-Backbone interact. energy: -4.007 local terms energy: -748.072886 where: bonds (distance) C4'-P energy: -129.842 bonds (distance) P-C4' energy: -137.691 flat angles C4'-P-C4' energy: -169.104 flat angles P-C4'-P energy: -105.412 tors. eta vs tors. theta energy: -206.024 Dist. restrs. and SS energy: 7.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -2233.534373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.534373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.788668 (E_RNA) where: Base-Base interactions energy: -1538.194 where: short stacking energy: -661.480 Base-Backbone interact. energy: -4.375 local terms energy: -703.220156 where: bonds (distance) C4'-P energy: -140.872 bonds (distance) P-C4' energy: -129.772 flat angles C4'-P-C4' energy: -149.682 flat angles P-C4'-P energy: -101.108 tors. eta vs tors. theta energy: -181.786 Dist. restrs. and SS energy: 12.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -2123.161822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.161822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.561279 (E_RNA) where: Base-Base interactions energy: -1475.135 where: short stacking energy: -630.326 Base-Backbone interact. energy: 0.600 local terms energy: -657.025695 where: bonds (distance) C4'-P energy: -127.774 bonds (distance) P-C4' energy: -118.240 flat angles C4'-P-C4' energy: -138.956 flat angles P-C4'-P energy: -92.895 tors. eta vs tors. theta energy: -179.161 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -2015.359318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.359318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.207917 (E_RNA) where: Base-Base interactions energy: -1387.213 where: short stacking energy: -585.180 Base-Backbone interact. energy: -1.072 local terms energy: -637.922623 where: bonds (distance) C4'-P energy: -119.216 bonds (distance) P-C4' energy: -137.211 flat angles C4'-P-C4' energy: -141.095 flat angles P-C4'-P energy: -77.460 tors. eta vs tors. theta energy: -162.941 Dist. restrs. and SS energy: 10.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -1882.353413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.353413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.787334 (E_RNA) where: Base-Base interactions energy: -1302.751 where: short stacking energy: -564.675 Base-Backbone interact. energy: -3.672 local terms energy: -594.364889 where: bonds (distance) C4'-P energy: -114.212 bonds (distance) P-C4' energy: -140.855 flat angles C4'-P-C4' energy: -130.702 flat angles P-C4'-P energy: -57.184 tors. eta vs tors. theta energy: -151.412 Dist. restrs. and SS energy: 18.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1584.595010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.595010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.374881 (E_RNA) where: Base-Base interactions energy: -1110.995 where: short stacking energy: -451.413 Base-Backbone interact. energy: -5.252 local terms energy: -504.128069 where: bonds (distance) C4'-P energy: -113.139 bonds (distance) P-C4' energy: -96.136 flat angles C4'-P-C4' energy: -114.346 flat angles P-C4'-P energy: -50.448 tors. eta vs tors. theta energy: -130.059 Dist. restrs. and SS energy: 35.780 (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: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2511.760909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.760909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.029888 (E_RNA) where: Base-Base interactions energy: -1734.774 where: short stacking energy: -757.828 Base-Backbone interact. energy: -2.341 local terms energy: -778.914332 where: bonds (distance) C4'-P energy: -136.373 bonds (distance) P-C4' energy: -153.737 flat angles C4'-P-C4' energy: -164.978 flat angles P-C4'-P energy: -111.598 tors. eta vs tors. theta energy: -212.228 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -2389.756903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.756903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.703590 (E_RNA) where: Base-Base interactions energy: -1683.718 where: short stacking energy: -713.160 Base-Backbone interact. energy: 2.507 local terms energy: -717.492730 where: bonds (distance) C4'-P energy: -142.286 bonds (distance) P-C4' energy: -137.270 flat angles C4'-P-C4' energy: -153.088 flat angles P-C4'-P energy: -101.290 tors. eta vs tors. theta energy: -183.558 Dist. restrs. and SS energy: 8.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -2320.678009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.678009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.126596 (E_RNA) where: Base-Base interactions energy: -1584.421 where: short stacking energy: -679.159 Base-Backbone interact. energy: -1.614 local terms energy: -739.091738 where: bonds (distance) C4'-P energy: -131.192 bonds (distance) P-C4' energy: -146.265 flat angles C4'-P-C4' energy: -162.805 flat angles P-C4'-P energy: -100.482 tors. eta vs tors. theta energy: -198.348 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: 6 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -2223.276220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.276220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.539666 (E_RNA) where: Base-Base interactions energy: -1564.178 where: short stacking energy: -659.575 Base-Backbone interact. energy: -1.774 local terms energy: -667.588309 where: bonds (distance) C4'-P energy: -139.121 bonds (distance) P-C4' energy: -106.675 flat angles C4'-P-C4' energy: -141.122 flat angles P-C4'-P energy: -99.183 tors. eta vs tors. theta energy: -181.488 Dist. restrs. and SS energy: 10.263 (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: 3 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -2043.748383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.748383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.595159 (E_RNA) where: Base-Base interactions energy: -1407.722 where: short stacking energy: -608.826 Base-Backbone interact. energy: 0.527 local terms energy: -649.400321 where: bonds (distance) C4'-P energy: -106.782 bonds (distance) P-C4' energy: -140.976 flat angles C4'-P-C4' energy: -138.346 flat angles P-C4'-P energy: -94.169 tors. eta vs tors. theta energy: -169.128 Dist. restrs. and SS energy: 12.847 (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: 4 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -1961.551643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.551643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.214737 (E_RNA) where: Base-Base interactions energy: -1353.007 where: short stacking energy: -589.147 Base-Backbone interact. energy: -0.647 local terms energy: -617.561059 where: bonds (distance) C4'-P energy: -120.796 bonds (distance) P-C4' energy: -128.874 flat angles C4'-P-C4' energy: -132.094 flat angles P-C4'-P energy: -70.304 tors. eta vs tors. theta energy: -165.494 Dist. restrs. and SS energy: 9.663 (S_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: 284 Temperature: 1.285714 Total energy: -1882.556901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.556901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.669782 (E_RNA) where: Base-Base interactions energy: -1306.652 where: short stacking energy: -545.624 Base-Backbone interact. energy: -1.573 local terms energy: -586.444259 where: bonds (distance) C4'-P energy: -126.227 bonds (distance) P-C4' energy: -119.149 flat angles C4'-P-C4' energy: -118.901 flat angles P-C4'-P energy: -63.696 tors. eta vs tors. theta energy: -158.472 Dist. restrs. and SS energy: 12.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1582.701883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.701883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.503310 (E_RNA) where: Base-Base interactions energy: -1137.039 where: short stacking energy: -468.345 Base-Backbone interact. energy: -2.256 local terms energy: -483.208757 where: bonds (distance) C4'-P energy: -94.666 bonds (distance) P-C4' energy: -108.069 flat angles C4'-P-C4' energy: -120.114 flat angles P-C4'-P energy: -57.020 tors. eta vs tors. theta energy: -103.341 Dist. restrs. and SS energy: 39.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2511.391588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.391588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.499668 (E_RNA) where: Base-Base interactions energy: -1726.932 where: short stacking energy: -769.844 Base-Backbone interact. energy: -2.053 local terms energy: -788.514569 where: bonds (distance) C4'-P energy: -137.361 bonds (distance) P-C4' energy: -153.476 flat angles C4'-P-C4' energy: -168.050 flat angles P-C4'-P energy: -115.054 tors. eta vs tors. theta energy: -214.573 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -2377.926840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.926840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.420048 (E_RNA) where: Base-Base interactions energy: -1667.880 where: short stacking energy: -689.279 Base-Backbone interact. energy: -1.091 local terms energy: -715.449153 where: bonds (distance) C4'-P energy: -147.554 bonds (distance) P-C4' energy: -124.035 flat angles C4'-P-C4' energy: -157.641 flat angles P-C4'-P energy: -105.782 tors. eta vs tors. theta energy: -180.438 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: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -2334.377109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.377109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.918965 (E_RNA) where: Base-Base interactions energy: -1598.361 where: short stacking energy: -688.983 Base-Backbone interact. energy: -0.088 local terms energy: -741.470219 where: bonds (distance) C4'-P energy: -128.232 bonds (distance) P-C4' energy: -143.811 flat angles C4'-P-C4' energy: -167.445 flat angles P-C4'-P energy: -99.634 tors. eta vs tors. theta energy: -202.349 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: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -2236.908680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.908680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.862639 (E_RNA) where: Base-Base interactions energy: -1562.824 where: short stacking energy: -678.657 Base-Backbone interact. energy: -0.665 local terms energy: -684.373987 where: bonds (distance) C4'-P energy: -131.408 bonds (distance) P-C4' energy: -135.129 flat angles C4'-P-C4' energy: -145.815 flat angles P-C4'-P energy: -90.117 tors. eta vs tors. theta energy: -181.904 Dist. restrs. and SS energy: 10.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -2065.488738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.488738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.178017 (E_RNA) where: Base-Base interactions energy: -1419.898 where: short stacking energy: -613.533 Base-Backbone interact. energy: 1.050 local terms energy: -657.329149 where: bonds (distance) C4'-P energy: -128.048 bonds (distance) P-C4' energy: -129.070 flat angles C4'-P-C4' energy: -130.518 flat angles P-C4'-P energy: -102.399 tors. eta vs tors. theta energy: -167.294 Dist. restrs. and SS energy: 10.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -2015.194369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.194369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.432068 (E_RNA) where: Base-Base interactions energy: -1405.789 where: short stacking energy: -605.017 Base-Backbone interact. energy: 1.736 local terms energy: -623.378367 where: bonds (distance) C4'-P energy: -126.934 bonds (distance) P-C4' energy: -130.986 flat angles C4'-P-C4' energy: -130.596 flat angles P-C4'-P energy: -74.094 tors. eta vs tors. theta energy: -160.769 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: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -1828.080620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.080620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.604011 (E_RNA) where: Base-Base interactions energy: -1266.107 where: short stacking energy: -540.921 Base-Backbone interact. energy: -1.919 local terms energy: -571.577548 where: bonds (distance) C4'-P energy: -113.456 bonds (distance) P-C4' energy: -106.063 flat angles C4'-P-C4' energy: -123.770 flat angles P-C4'-P energy: -84.954 tors. eta vs tors. theta energy: -143.334 Dist. restrs. and SS energy: 11.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1623.526800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.526800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.821577 (E_RNA) where: Base-Base interactions energy: -1150.127 where: short stacking energy: -475.606 Base-Backbone interact. energy: 3.376 local terms energy: -504.070678 where: bonds (distance) C4'-P energy: -73.546 bonds (distance) P-C4' energy: -109.860 flat angles C4'-P-C4' energy: -111.368 flat angles P-C4'-P energy: -75.784 tors. eta vs tors. theta energy: -133.512 Dist. restrs. and SS energy: 27.295 (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: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2519.579369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.579369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.772277 (E_RNA) where: Base-Base interactions energy: -1732.240 where: short stacking energy: -768.812 Base-Backbone interact. energy: -3.933 local terms energy: -788.598848 where: bonds (distance) C4'-P energy: -143.914 bonds (distance) P-C4' energy: -143.747 flat angles C4'-P-C4' energy: -170.359 flat angles P-C4'-P energy: -111.466 tors. eta vs tors. theta energy: -219.112 Dist. restrs. and SS energy: 5.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -2395.975552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.975552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.434699 (E_RNA) where: Base-Base interactions energy: -1684.011 where: short stacking energy: -697.684 Base-Backbone interact. energy: 2.132 local terms energy: -721.556112 where: bonds (distance) C4'-P energy: -139.946 bonds (distance) P-C4' energy: -137.491 flat angles C4'-P-C4' energy: -152.431 flat angles P-C4'-P energy: -98.197 tors. eta vs tors. theta energy: -193.491 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -2317.660705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.660705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.318815 (E_RNA) where: Base-Base interactions energy: -1612.750 where: short stacking energy: -718.751 Base-Backbone interact. energy: -1.586 local terms energy: -708.982630 where: bonds (distance) C4'-P energy: -109.963 bonds (distance) P-C4' energy: -152.535 flat angles C4'-P-C4' energy: -146.340 flat angles P-C4'-P energy: -102.513 tors. eta vs tors. theta energy: -197.631 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -2226.921026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.921026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.292453 (E_RNA) where: Base-Base interactions energy: -1577.280 where: short stacking energy: -666.509 Base-Backbone interact. energy: -1.299 local terms energy: -660.712994 where: bonds (distance) C4'-P energy: -112.007 bonds (distance) P-C4' energy: -126.801 flat angles C4'-P-C4' energy: -143.129 flat angles P-C4'-P energy: -87.040 tors. eta vs tors. theta energy: -191.736 Dist. restrs. and SS energy: 12.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -2050.130239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.130239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.872242 (E_RNA) where: Base-Base interactions energy: -1415.543 where: short stacking energy: -585.511 Base-Backbone interact. energy: 1.370 local terms energy: -646.699891 where: bonds (distance) C4'-P energy: -140.531 bonds (distance) P-C4' energy: -131.684 flat angles C4'-P-C4' energy: -136.492 flat angles P-C4'-P energy: -77.991 tors. eta vs tors. theta energy: -160.002 Dist. restrs. and SS energy: 10.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -2038.611435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.611435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.366225 (E_RNA) where: Base-Base interactions energy: -1401.706 where: short stacking energy: -610.129 Base-Backbone interact. energy: -3.980 local terms energy: -643.679262 where: bonds (distance) C4'-P energy: -119.075 bonds (distance) P-C4' energy: -116.130 flat angles C4'-P-C4' energy: -141.212 flat angles P-C4'-P energy: -94.601 tors. eta vs tors. theta energy: -172.660 Dist. restrs. and SS energy: 10.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -1859.423600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.423600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.704584 (E_RNA) where: Base-Base interactions energy: -1289.735 where: short stacking energy: -563.189 Base-Backbone interact. energy: -2.965 local terms energy: -584.005434 where: bonds (distance) C4'-P energy: -108.030 bonds (distance) P-C4' energy: -116.914 flat angles C4'-P-C4' energy: -126.383 flat angles P-C4'-P energy: -76.107 tors. eta vs tors. theta energy: -156.571 Dist. restrs. and SS energy: 17.281 (S_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: 286 Temperature: 1.350000 Total energy: -1708.221512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.221512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.778087 (E_RNA) where: Base-Base interactions energy: -1195.832 where: short stacking energy: -493.540 Base-Backbone interact. energy: -3.756 local terms energy: -536.189874 where: bonds (distance) C4'-P energy: -112.093 bonds (distance) P-C4' energy: -114.813 flat angles C4'-P-C4' energy: -109.699 flat angles P-C4'-P energy: -64.562 tors. eta vs tors. theta energy: -135.023 Dist. restrs. and SS energy: 27.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2499.323923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.323923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.929193 (E_RNA) where: Base-Base interactions energy: -1729.760 where: short stacking energy: -767.491 Base-Backbone interact. energy: 2.830 local terms energy: -775.999984 where: bonds (distance) C4'-P energy: -137.179 bonds (distance) P-C4' energy: -147.759 flat angles C4'-P-C4' energy: -167.486 flat angles P-C4'-P energy: -111.433 tors. eta vs tors. theta energy: -212.144 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: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -2365.363668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.363668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.408975 (E_RNA) where: Base-Base interactions energy: -1636.678 where: short stacking energy: -693.716 Base-Backbone interact. energy: -4.366 local terms energy: -730.365704 where: bonds (distance) C4'-P energy: -143.965 bonds (distance) P-C4' energy: -145.370 flat angles C4'-P-C4' energy: -147.789 flat angles P-C4'-P energy: -102.293 tors. eta vs tors. theta energy: -190.949 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -2380.251490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.251490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.189932 (E_RNA) where: Base-Base interactions energy: -1637.125 where: short stacking energy: -732.748 Base-Backbone interact. energy: -0.242 local terms energy: -745.823367 where: bonds (distance) C4'-P energy: -122.997 bonds (distance) P-C4' energy: -142.130 flat angles C4'-P-C4' energy: -170.288 flat angles P-C4'-P energy: -108.306 tors. eta vs tors. theta energy: -202.102 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: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -2216.629825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.629825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.543671 (E_RNA) where: Base-Base interactions energy: -1558.082 where: short stacking energy: -652.747 Base-Backbone interact. energy: 2.404 local terms energy: -673.865917 where: bonds (distance) C4'-P energy: -122.171 bonds (distance) P-C4' energy: -141.866 flat angles C4'-P-C4' energy: -136.649 flat angles P-C4'-P energy: -84.527 tors. eta vs tors. theta energy: -188.652 Dist. restrs. and SS energy: 12.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -2085.201635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.201635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.559635 (E_RNA) where: Base-Base interactions energy: -1434.620 where: short stacking energy: -608.717 Base-Backbone interact. energy: -0.378 local terms energy: -663.562233 where: bonds (distance) C4'-P energy: -139.178 bonds (distance) P-C4' energy: -126.111 flat angles C4'-P-C4' energy: -137.190 flat angles P-C4'-P energy: -100.721 tors. eta vs tors. theta energy: -160.362 Dist. restrs. and SS energy: 13.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -2014.235776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.235776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.112294 (E_RNA) where: Base-Base interactions energy: -1426.564 where: short stacking energy: -627.438 Base-Backbone interact. energy: 6.616 local terms energy: -612.163590 where: bonds (distance) C4'-P energy: -112.604 bonds (distance) P-C4' energy: -116.637 flat angles C4'-P-C4' energy: -133.732 flat angles P-C4'-P energy: -82.978 tors. eta vs tors. theta energy: -166.213 Dist. restrs. and SS energy: 17.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -1893.911990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.911990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.122822 (E_RNA) where: Base-Base interactions energy: -1311.349 where: short stacking energy: -552.716 Base-Backbone interact. energy: -0.703 local terms energy: -595.070668 where: bonds (distance) C4'-P energy: -111.546 bonds (distance) P-C4' energy: -129.430 flat angles C4'-P-C4' energy: -119.692 flat angles P-C4'-P energy: -88.829 tors. eta vs tors. theta energy: -145.574 Dist. restrs. and SS energy: 13.211 (S_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: 287 Temperature: 1.350000 Total energy: -1718.606115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.606115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.621411 (E_RNA) where: Base-Base interactions energy: -1191.343 where: short stacking energy: -483.100 Base-Backbone interact. energy: -0.310 local terms energy: -556.968301 where: bonds (distance) C4'-P energy: -98.925 bonds (distance) P-C4' energy: -114.751 flat angles C4'-P-C4' energy: -128.253 flat angles P-C4'-P energy: -79.931 tors. eta vs tors. theta energy: -135.108 Dist. restrs. and SS energy: 30.015 (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: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2521.691231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.691231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.431305 (E_RNA) where: Base-Base interactions energy: -1729.568 where: short stacking energy: -774.995 Base-Backbone interact. energy: -4.010 local terms energy: -793.853208 where: bonds (distance) C4'-P energy: -144.360 bonds (distance) P-C4' energy: -150.926 flat angles C4'-P-C4' energy: -175.605 flat angles P-C4'-P energy: -113.343 tors. eta vs tors. theta energy: -209.619 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -2369.319722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.319722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.040247 (E_RNA) where: Base-Base interactions energy: -1638.674 where: short stacking energy: -698.481 Base-Backbone interact. energy: -1.870 local terms energy: -734.496457 where: bonds (distance) C4'-P energy: -132.860 bonds (distance) P-C4' energy: -138.251 flat angles C4'-P-C4' energy: -157.113 flat angles P-C4'-P energy: -115.366 tors. eta vs tors. theta energy: -190.907 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -2328.996902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.996902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.608621 (E_RNA) where: Base-Base interactions energy: -1608.596 where: short stacking energy: -692.863 Base-Backbone interact. energy: 0.628 local terms energy: -729.640673 where: bonds (distance) C4'-P energy: -116.939 bonds (distance) P-C4' energy: -137.169 flat angles C4'-P-C4' energy: -155.354 flat angles P-C4'-P energy: -112.959 tors. eta vs tors. theta energy: -207.220 Dist. restrs. and SS energy: 8.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -2201.273453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.273453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.150377 (E_RNA) where: Base-Base interactions energy: -1523.459 where: short stacking energy: -657.693 Base-Backbone interact. energy: -4.199 local terms energy: -685.492065 where: bonds (distance) C4'-P energy: -138.169 bonds (distance) P-C4' energy: -120.298 flat angles C4'-P-C4' energy: -150.924 flat angles P-C4'-P energy: -90.807 tors. eta vs tors. theta energy: -185.294 Dist. restrs. and SS energy: 11.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -2122.897043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.897043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.805360 (E_RNA) where: Base-Base interactions energy: -1482.949 where: short stacking energy: -652.633 Base-Backbone interact. energy: -3.052 local terms energy: -648.803851 where: bonds (distance) C4'-P energy: -111.850 bonds (distance) P-C4' energy: -119.227 flat angles C4'-P-C4' energy: -148.602 flat angles P-C4'-P energy: -96.314 tors. eta vs tors. theta energy: -172.812 Dist. restrs. and SS energy: 11.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -2032.821233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.821233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.396348 (E_RNA) where: Base-Base interactions energy: -1398.316 where: short stacking energy: -594.727 Base-Backbone interact. energy: -3.167 local terms energy: -641.913363 where: bonds (distance) C4'-P energy: -128.447 bonds (distance) P-C4' energy: -129.022 flat angles C4'-P-C4' energy: -142.729 flat angles P-C4'-P energy: -80.352 tors. eta vs tors. theta energy: -161.364 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -1918.301078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.301078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.084154 (E_RNA) where: Base-Base interactions energy: -1328.844 where: short stacking energy: -566.183 Base-Backbone interact. energy: -1.569 local terms energy: -608.671411 where: bonds (distance) C4'-P energy: -115.000 bonds (distance) P-C4' energy: -111.682 flat angles C4'-P-C4' energy: -140.689 flat angles P-C4'-P energy: -67.740 tors. eta vs tors. theta energy: -173.559 Dist. restrs. and SS energy: 20.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1671.393179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.393179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.848153 (E_RNA) where: Base-Base interactions energy: -1166.165 where: short stacking energy: -509.615 Base-Backbone interact. energy: -0.760 local terms energy: -534.922891 where: bonds (distance) C4'-P energy: -117.992 bonds (distance) P-C4' energy: -107.421 flat angles C4'-P-C4' energy: -105.267 flat angles P-C4'-P energy: -72.805 tors. eta vs tors. theta energy: -131.438 Dist. restrs. and SS energy: 30.455 (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: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2492.864942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.864942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.658188 (E_RNA) where: Base-Base interactions energy: -1715.677 where: short stacking energy: -768.580 Base-Backbone interact. energy: -0.564 local terms energy: -783.416988 where: bonds (distance) C4'-P energy: -150.306 bonds (distance) P-C4' energy: -151.787 flat angles C4'-P-C4' energy: -163.998 flat angles P-C4'-P energy: -107.508 tors. eta vs tors. theta energy: -209.818 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -2409.724783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.724783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.543628 (E_RNA) where: Base-Base interactions energy: -1674.350 where: short stacking energy: -740.977 Base-Backbone interact. energy: -3.020 local terms energy: -739.172935 where: bonds (distance) C4'-P energy: -132.540 bonds (distance) P-C4' energy: -146.354 flat angles C4'-P-C4' energy: -159.485 flat angles P-C4'-P energy: -94.958 tors. eta vs tors. theta energy: -205.835 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -2336.115360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.115360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.844799 (E_RNA) where: Base-Base interactions energy: -1592.141 where: short stacking energy: -682.057 Base-Backbone interact. energy: -4.421 local terms energy: -743.283078 where: bonds (distance) C4'-P energy: -140.107 bonds (distance) P-C4' energy: -136.422 flat angles C4'-P-C4' energy: -156.859 flat angles P-C4'-P energy: -102.880 tors. eta vs tors. theta energy: -207.014 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: 6 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -2203.756897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.756897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.748139 (E_RNA) where: Base-Base interactions energy: -1553.186 where: short stacking energy: -659.930 Base-Backbone interact. energy: 5.487 local terms energy: -668.049783 where: bonds (distance) C4'-P energy: -129.275 bonds (distance) P-C4' energy: -124.956 flat angles C4'-P-C4' energy: -149.686 flat angles P-C4'-P energy: -79.807 tors. eta vs tors. theta energy: -184.326 Dist. restrs. and SS energy: 11.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -2124.177734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.177734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.227260 (E_RNA) where: Base-Base interactions energy: -1471.959 where: short stacking energy: -628.541 Base-Backbone interact. energy: 0.633 local terms energy: -665.901097 where: bonds (distance) C4'-P energy: -133.506 bonds (distance) P-C4' energy: -120.840 flat angles C4'-P-C4' energy: -141.662 flat angles P-C4'-P energy: -88.524 tors. eta vs tors. theta energy: -181.369 Dist. restrs. and SS energy: 13.050 (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: 3 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -2082.576699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.576699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.792544 (E_RNA) where: Base-Base interactions energy: -1463.650 where: short stacking energy: -634.208 Base-Backbone interact. energy: -1.583 local terms energy: -626.559194 where: bonds (distance) C4'-P energy: -110.378 bonds (distance) P-C4' energy: -119.241 flat angles C4'-P-C4' energy: -142.472 flat angles P-C4'-P energy: -80.744 tors. eta vs tors. theta energy: -173.724 Dist. restrs. and SS energy: 9.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -1902.284775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.284775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.836947 (E_RNA) where: Base-Base interactions energy: -1302.702 where: short stacking energy: -559.394 Base-Backbone interact. energy: 0.500 local terms energy: -627.634827 where: bonds (distance) C4'-P energy: -105.012 bonds (distance) P-C4' energy: -144.755 flat angles C4'-P-C4' energy: -145.589 flat angles P-C4'-P energy: -80.679 tors. eta vs tors. theta energy: -151.601 Dist. restrs. and SS energy: 27.552 (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: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1700.611673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.611673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.584297 (E_RNA) where: Base-Base interactions energy: -1184.763 where: short stacking energy: -496.018 Base-Backbone interact. energy: -1.765 local terms energy: -545.056372 where: bonds (distance) C4'-P energy: -106.806 bonds (distance) P-C4' energy: -111.552 flat angles C4'-P-C4' energy: -124.785 flat angles P-C4'-P energy: -68.349 tors. eta vs tors. theta energy: -133.564 Dist. restrs. and SS energy: 30.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2468.978266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.978266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.238460 (E_RNA) where: Base-Base interactions energy: -1728.454 where: short stacking energy: -743.845 Base-Backbone interact. energy: 5.978 local terms energy: -753.762457 where: bonds (distance) C4'-P energy: -145.780 bonds (distance) P-C4' energy: -150.501 flat angles C4'-P-C4' energy: -147.254 flat angles P-C4'-P energy: -105.501 tors. eta vs tors. theta energy: -204.727 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: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -2383.500791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.500791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.514348 (E_RNA) where: Base-Base interactions energy: -1651.678 where: short stacking energy: -721.986 Base-Backbone interact. energy: -2.832 local terms energy: -735.004194 where: bonds (distance) C4'-P energy: -137.699 bonds (distance) P-C4' energy: -142.092 flat angles C4'-P-C4' energy: -152.094 flat angles P-C4'-P energy: -98.042 tors. eta vs tors. theta energy: -205.077 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -2333.197845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.197845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.994687 (E_RNA) where: Base-Base interactions energy: -1587.925 where: short stacking energy: -678.198 Base-Backbone interact. energy: -2.699 local terms energy: -748.371076 where: bonds (distance) C4'-P energy: -133.044 bonds (distance) P-C4' energy: -146.310 flat angles C4'-P-C4' energy: -164.736 flat angles P-C4'-P energy: -100.954 tors. eta vs tors. theta energy: -203.327 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -2205.871899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.871899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.662871 (E_RNA) where: Base-Base interactions energy: -1524.412 where: short stacking energy: -634.783 Base-Backbone interact. energy: -3.661 local terms energy: -689.590308 where: bonds (distance) C4'-P energy: -119.616 bonds (distance) P-C4' energy: -134.033 flat angles C4'-P-C4' energy: -158.321 flat angles P-C4'-P energy: -96.607 tors. eta vs tors. theta energy: -181.013 Dist. restrs. and SS energy: 11.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -2154.229657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.229657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.458119 (E_RNA) where: Base-Base interactions energy: -1504.900 where: short stacking energy: -657.206 Base-Backbone interact. energy: 1.875 local terms energy: -664.432671 where: bonds (distance) C4'-P energy: -124.822 bonds (distance) P-C4' energy: -130.021 flat angles C4'-P-C4' energy: -141.761 flat angles P-C4'-P energy: -84.103 tors. eta vs tors. theta energy: -183.726 Dist. restrs. and SS energy: 13.228 (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: 3 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -2051.034248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.034248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.833070 (E_RNA) where: Base-Base interactions energy: -1428.232 where: short stacking energy: -613.759 Base-Backbone interact. energy: 3.963 local terms energy: -636.563528 where: bonds (distance) C4'-P energy: -121.094 bonds (distance) P-C4' energy: -112.131 flat angles C4'-P-C4' energy: -151.598 flat angles P-C4'-P energy: -80.138 tors. eta vs tors. theta energy: -171.602 Dist. restrs. and SS energy: 9.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -1844.467195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.467195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.568767 (E_RNA) where: Base-Base interactions energy: -1278.163 where: short stacking energy: -549.447 Base-Backbone interact. energy: -1.428 local terms energy: -584.977426 where: bonds (distance) C4'-P energy: -116.577 bonds (distance) P-C4' energy: -114.629 flat angles C4'-P-C4' energy: -120.119 flat angles P-C4'-P energy: -77.199 tors. eta vs tors. theta energy: -156.454 Dist. restrs. and SS energy: 20.102 (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: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1769.739542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.739542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.922501 (E_RNA) where: Base-Base interactions energy: -1232.396 where: short stacking energy: -520.470 Base-Backbone interact. energy: 2.004 local terms energy: -568.530048 where: bonds (distance) C4'-P energy: -113.469 bonds (distance) P-C4' energy: -113.692 flat angles C4'-P-C4' energy: -136.068 flat angles P-C4'-P energy: -80.554 tors. eta vs tors. theta energy: -124.747 Dist. restrs. and SS energy: 29.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2500.931445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.931445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.550571 (E_RNA) where: Base-Base interactions energy: -1728.221 where: short stacking energy: -771.025 Base-Backbone interact. energy: 1.167 local terms energy: -780.496111 where: bonds (distance) C4'-P energy: -139.368 bonds (distance) P-C4' energy: -154.450 flat angles C4'-P-C4' energy: -161.381 flat angles P-C4'-P energy: -104.215 tors. eta vs tors. theta energy: -221.083 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -2404.520633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.520633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.762008 (E_RNA) where: Base-Base interactions energy: -1667.372 where: short stacking energy: -712.915 Base-Backbone interact. energy: 4.107 local terms energy: -745.497083 where: bonds (distance) C4'-P energy: -135.838 bonds (distance) P-C4' energy: -144.327 flat angles C4'-P-C4' energy: -163.246 flat angles P-C4'-P energy: -103.878 tors. eta vs tors. theta energy: -198.208 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: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -2299.331226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.331226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.014186 (E_RNA) where: Base-Base interactions energy: -1624.827 where: short stacking energy: -688.739 Base-Backbone interact. energy: 0.432 local terms energy: -679.618733 where: bonds (distance) C4'-P energy: -122.871 bonds (distance) P-C4' energy: -139.927 flat angles C4'-P-C4' energy: -149.217 flat angles P-C4'-P energy: -80.969 tors. eta vs tors. theta energy: -186.634 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -2226.961472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.961472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.774955 (E_RNA) where: Base-Base interactions energy: -1553.586 where: short stacking energy: -695.257 Base-Backbone interact. energy: -2.164 local terms energy: -694.024243 where: bonds (distance) C4'-P energy: -128.312 bonds (distance) P-C4' energy: -131.748 flat angles C4'-P-C4' energy: -139.270 flat angles P-C4'-P energy: -99.043 tors. eta vs tors. theta energy: -195.651 Dist. restrs. and SS energy: 22.813 (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: 6 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -2122.438927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.438927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.076713 (E_RNA) where: Base-Base interactions energy: -1491.380 where: short stacking energy: -637.993 Base-Backbone interact. energy: -1.239 local terms energy: -641.458016 where: bonds (distance) C4'-P energy: -96.508 bonds (distance) P-C4' energy: -125.376 flat angles C4'-P-C4' energy: -152.524 flat angles P-C4'-P energy: -90.315 tors. eta vs tors. theta energy: -176.735 Dist. restrs. and SS energy: 11.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -1977.594795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.594795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.863333 (E_RNA) where: Base-Base interactions energy: -1396.655 where: short stacking energy: -597.770 Base-Backbone interact. energy: -3.332 local terms energy: -587.876205 where: bonds (distance) C4'-P energy: -116.695 bonds (distance) P-C4' energy: -118.631 flat angles C4'-P-C4' energy: -119.036 flat angles P-C4'-P energy: -75.556 tors. eta vs tors. theta energy: -157.958 Dist. restrs. and SS energy: 10.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -1873.092203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.092203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.184635 (E_RNA) where: Base-Base interactions energy: -1308.856 where: short stacking energy: -566.972 Base-Backbone interact. energy: 0.676 local terms energy: -588.004256 where: bonds (distance) C4'-P energy: -115.988 bonds (distance) P-C4' energy: -97.382 flat angles C4'-P-C4' energy: -139.329 flat angles P-C4'-P energy: -66.677 tors. eta vs tors. theta energy: -168.628 Dist. restrs. and SS energy: 23.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1710.094165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.094165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.176211 (E_RNA) where: Base-Base interactions energy: -1179.156 where: short stacking energy: -488.122 Base-Backbone interact. energy: 0.506 local terms energy: -561.526217 where: bonds (distance) C4'-P energy: -93.651 bonds (distance) P-C4' energy: -124.029 flat angles C4'-P-C4' energy: -136.566 flat angles P-C4'-P energy: -65.610 tors. eta vs tors. theta energy: -141.670 Dist. restrs. and SS energy: 30.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2500.042689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.042689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.917582 (E_RNA) where: Base-Base interactions energy: -1720.788 where: short stacking energy: -759.728 Base-Backbone interact. energy: -3.906 local terms energy: -781.222971 where: bonds (distance) C4'-P energy: -143.219 bonds (distance) P-C4' energy: -149.903 flat angles C4'-P-C4' energy: -156.035 flat angles P-C4'-P energy: -116.528 tors. eta vs tors. theta energy: -215.538 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: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -2411.835242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.835242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.574776 (E_RNA) where: Base-Base interactions energy: -1673.271 where: short stacking energy: -742.865 Base-Backbone interact. energy: 1.876 local terms energy: -746.179791 where: bonds (distance) C4'-P energy: -142.666 bonds (distance) P-C4' energy: -129.095 flat angles C4'-P-C4' energy: -159.033 flat angles P-C4'-P energy: -97.101 tors. eta vs tors. theta energy: -218.285 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -2287.764004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.764004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.873894 (E_RNA) where: Base-Base interactions energy: -1610.211 where: short stacking energy: -699.576 Base-Backbone interact. energy: -2.229 local terms energy: -681.433621 where: bonds (distance) C4'-P energy: -121.561 bonds (distance) P-C4' energy: -139.417 flat angles C4'-P-C4' energy: -154.212 flat angles P-C4'-P energy: -77.508 tors. eta vs tors. theta energy: -188.736 Dist. restrs. and SS energy: 6.110 (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: 292 Temperature: 1.092857 Total energy: -2246.141727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.141727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.489260 (E_RNA) where: Base-Base interactions energy: -1556.784 where: short stacking energy: -686.313 Base-Backbone interact. energy: 3.992 local terms energy: -704.697836 where: bonds (distance) C4'-P energy: -130.453 bonds (distance) P-C4' energy: -115.215 flat angles C4'-P-C4' energy: -153.367 flat angles P-C4'-P energy: -102.447 tors. eta vs tors. theta energy: -203.216 Dist. restrs. and SS energy: 11.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -2157.894314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.894314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.525279 (E_RNA) where: Base-Base interactions energy: -1485.677 where: short stacking energy: -633.565 Base-Backbone interact. energy: 2.320 local terms energy: -685.168177 where: bonds (distance) C4'-P energy: -123.300 bonds (distance) P-C4' energy: -137.127 flat angles C4'-P-C4' energy: -148.659 flat angles P-C4'-P energy: -95.622 tors. eta vs tors. theta energy: -180.462 Dist. restrs. and SS energy: 10.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -2051.291321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.291321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.662025 (E_RNA) where: Base-Base interactions energy: -1435.889 where: short stacking energy: -622.162 Base-Backbone interact. energy: -1.176 local terms energy: -621.596588 where: bonds (distance) C4'-P energy: -111.015 bonds (distance) P-C4' energy: -129.614 flat angles C4'-P-C4' energy: -138.336 flat angles P-C4'-P energy: -77.332 tors. eta vs tors. theta energy: -165.299 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: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -1876.649067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.649067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.169118 (E_RNA) where: Base-Base interactions energy: -1307.029 where: short stacking energy: -561.627 Base-Backbone interact. energy: -0.455 local terms energy: -595.685127 where: bonds (distance) C4'-P energy: -103.103 bonds (distance) P-C4' energy: -123.730 flat angles C4'-P-C4' energy: -133.174 flat angles P-C4'-P energy: -70.689 tors. eta vs tors. theta energy: -164.990 Dist. restrs. and SS energy: 26.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1715.741854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.741854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.049841 (E_RNA) where: Base-Base interactions energy: -1206.288 where: short stacking energy: -483.845 Base-Backbone interact. energy: -2.419 local terms energy: -526.342811 where: bonds (distance) C4'-P energy: -95.058 bonds (distance) P-C4' energy: -96.586 flat angles C4'-P-C4' energy: -111.214 flat angles P-C4'-P energy: -78.590 tors. eta vs tors. theta energy: -144.895 Dist. restrs. and SS energy: 19.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2500.624893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.624893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.507778 (E_RNA) where: Base-Base interactions energy: -1705.097 where: short stacking energy: -759.511 Base-Backbone interact. energy: -2.688 local terms energy: -799.722679 where: bonds (distance) C4'-P energy: -146.016 bonds (distance) P-C4' energy: -154.714 flat angles C4'-P-C4' energy: -166.776 flat angles P-C4'-P energy: -112.234 tors. eta vs tors. theta energy: -219.983 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -2394.252539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.252539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.047836 (E_RNA) where: Base-Base interactions energy: -1660.801 where: short stacking energy: -707.536 Base-Backbone interact. energy: -2.421 local terms energy: -739.825290 where: bonds (distance) C4'-P energy: -141.906 bonds (distance) P-C4' energy: -148.135 flat angles C4'-P-C4' energy: -143.509 flat angles P-C4'-P energy: -98.323 tors. eta vs tors. theta energy: -207.953 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -2346.004797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.004797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.368365 (E_RNA) where: Base-Base interactions energy: -1656.533 where: short stacking energy: -716.760 Base-Backbone interact. energy: -0.488 local terms energy: -701.347377 where: bonds (distance) C4'-P energy: -126.909 bonds (distance) P-C4' energy: -141.096 flat angles C4'-P-C4' energy: -142.078 flat angles P-C4'-P energy: -95.290 tors. eta vs tors. theta energy: -195.974 Dist. restrs. and SS energy: 12.364 (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: 293 Temperature: 1.092857 Total energy: -2260.879227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.879227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.309281 (E_RNA) where: Base-Base interactions energy: -1573.169 where: short stacking energy: -691.760 Base-Backbone interact. energy: 1.526 local terms energy: -698.666463 where: bonds (distance) C4'-P energy: -116.952 bonds (distance) P-C4' energy: -132.331 flat angles C4'-P-C4' energy: -153.245 flat angles P-C4'-P energy: -102.753 tors. eta vs tors. theta energy: -193.385 Dist. restrs. and SS energy: 9.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -2165.310732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.310732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.440070 (E_RNA) where: Base-Base interactions energy: -1463.378 where: short stacking energy: -624.120 Base-Backbone interact. energy: -1.397 local terms energy: -711.665414 where: bonds (distance) C4'-P energy: -116.002 bonds (distance) P-C4' energy: -151.302 flat angles C4'-P-C4' energy: -143.670 flat angles P-C4'-P energy: -109.033 tors. eta vs tors. theta energy: -191.658 Dist. restrs. and SS energy: 11.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -1998.414185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.414185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.742636 (E_RNA) where: Base-Base interactions energy: -1388.720 where: short stacking energy: -581.220 Base-Backbone interact. energy: -3.188 local terms energy: -617.834534 where: bonds (distance) C4'-P energy: -119.191 bonds (distance) P-C4' energy: -124.845 flat angles C4'-P-C4' energy: -139.952 flat angles P-C4'-P energy: -76.897 tors. eta vs tors. theta energy: -156.949 Dist. restrs. and SS energy: 11.328 (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: 5 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -1834.699443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.699443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.231537 (E_RNA) where: Base-Base interactions energy: -1303.805 where: short stacking energy: -562.268 Base-Backbone interact. energy: -1.496 local terms energy: -554.930941 where: bonds (distance) C4'-P energy: -103.321 bonds (distance) P-C4' energy: -108.611 flat angles C4'-P-C4' energy: -124.350 flat angles P-C4'-P energy: -68.597 tors. eta vs tors. theta energy: -150.052 Dist. restrs. and SS energy: 25.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1695.329782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.329782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.812452 (E_RNA) where: Base-Base interactions energy: -1166.242 where: short stacking energy: -501.809 Base-Backbone interact. energy: 3.660 local terms energy: -554.230406 where: bonds (distance) C4'-P energy: -106.838 bonds (distance) P-C4' energy: -110.647 flat angles C4'-P-C4' energy: -125.639 flat angles P-C4'-P energy: -74.973 tors. eta vs tors. theta energy: -136.133 Dist. restrs. and SS energy: 21.483 (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: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2489.408979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.408979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.216430 (E_RNA) where: Base-Base interactions energy: -1723.210 where: short stacking energy: -753.876 Base-Backbone interact. energy: -2.315 local terms energy: -769.691509 where: bonds (distance) C4'-P energy: -141.926 bonds (distance) P-C4' energy: -147.574 flat angles C4'-P-C4' energy: -161.456 flat angles P-C4'-P energy: -103.044 tors. eta vs tors. theta energy: -215.692 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -2426.057947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.057947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.516868 (E_RNA) where: Base-Base interactions energy: -1674.180 where: short stacking energy: -757.670 Base-Backbone interact. energy: -0.818 local terms energy: -757.518175 where: bonds (distance) C4'-P energy: -130.429 bonds (distance) P-C4' energy: -134.436 flat angles C4'-P-C4' energy: -157.472 flat angles P-C4'-P energy: -123.888 tors. eta vs tors. theta energy: -211.293 Dist. restrs. and SS energy: 6.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -2310.582394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.582394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.157668 (E_RNA) where: Base-Base interactions energy: -1611.705 where: short stacking energy: -692.023 Base-Backbone interact. energy: -4.151 local terms energy: -701.301961 where: bonds (distance) C4'-P energy: -129.250 bonds (distance) P-C4' energy: -137.417 flat angles C4'-P-C4' energy: -145.086 flat angles P-C4'-P energy: -104.114 tors. eta vs tors. theta energy: -185.434 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -2240.025682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.025682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.427347 (E_RNA) where: Base-Base interactions energy: -1547.351 where: short stacking energy: -691.897 Base-Backbone interact. energy: 1.713 local terms energy: -699.789575 where: bonds (distance) C4'-P energy: -127.091 bonds (distance) P-C4' energy: -136.779 flat angles C4'-P-C4' energy: -147.810 flat angles P-C4'-P energy: -93.784 tors. eta vs tors. theta energy: -194.326 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -2123.233335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.233335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.126252 (E_RNA) where: Base-Base interactions energy: -1458.168 where: short stacking energy: -606.471 Base-Backbone interact. energy: -5.206 local terms energy: -670.751955 where: bonds (distance) C4'-P energy: -124.075 bonds (distance) P-C4' energy: -132.302 flat angles C4'-P-C4' energy: -134.811 flat angles P-C4'-P energy: -102.507 tors. eta vs tors. theta energy: -177.057 Dist. restrs. and SS energy: 10.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -1978.552777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.552777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.400151 (E_RNA) where: Base-Base interactions energy: -1371.308 where: short stacking energy: -578.324 Base-Backbone interact. energy: 1.345 local terms energy: -626.436243 where: bonds (distance) C4'-P energy: -137.427 bonds (distance) P-C4' energy: -118.540 flat angles C4'-P-C4' energy: -127.102 flat angles P-C4'-P energy: -94.393 tors. eta vs tors. theta energy: -148.974 Dist. restrs. and SS energy: 17.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -1832.003982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.003982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.747227 (E_RNA) where: Base-Base interactions energy: -1301.858 where: short stacking energy: -548.486 Base-Backbone interact. energy: 3.975 local terms energy: -553.864400 where: bonds (distance) C4'-P energy: -112.734 bonds (distance) P-C4' energy: -102.222 flat angles C4'-P-C4' energy: -106.088 flat angles P-C4'-P energy: -83.412 tors. eta vs tors. theta energy: -149.409 Dist. restrs. and SS energy: 19.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1748.707419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.707419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.394428 (E_RNA) where: Base-Base interactions energy: -1215.433 where: short stacking energy: -520.363 Base-Backbone interact. energy: -3.447 local terms energy: -560.514436 where: bonds (distance) C4'-P energy: -107.735 bonds (distance) P-C4' energy: -114.995 flat angles C4'-P-C4' energy: -125.399 flat angles P-C4'-P energy: -75.386 tors. eta vs tors. theta energy: -137.000 Dist. restrs. and SS energy: 30.687 (S_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: 295 Temperature: 0.900000 Total energy: -2510.489218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.489218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.757876 (E_RNA) where: Base-Base interactions energy: -1757.121 where: short stacking energy: -770.353 Base-Backbone interact. energy: -2.334 local terms energy: -754.303257 where: bonds (distance) C4'-P energy: -143.108 bonds (distance) P-C4' energy: -149.551 flat angles C4'-P-C4' energy: -152.193 flat angles P-C4'-P energy: -98.034 tors. eta vs tors. theta energy: -211.417 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: 7 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -2410.017486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.017486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.376281 (E_RNA) where: Base-Base interactions energy: -1633.708 where: short stacking energy: -737.247 Base-Backbone interact. energy: 2.136 local terms energy: -783.804202 where: bonds (distance) C4'-P energy: -153.888 bonds (distance) P-C4' energy: -133.905 flat angles C4'-P-C4' energy: -172.919 flat angles P-C4'-P energy: -105.263 tors. eta vs tors. theta energy: -217.830 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -2296.627980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.627980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.195423 (E_RNA) where: Base-Base interactions energy: -1565.118 where: short stacking energy: -682.350 Base-Backbone interact. energy: -2.874 local terms energy: -737.203624 where: bonds (distance) C4'-P energy: -138.975 bonds (distance) P-C4' energy: -147.447 flat angles C4'-P-C4' energy: -156.201 flat angles P-C4'-P energy: -106.674 tors. eta vs tors. theta energy: -187.907 Dist. restrs. and SS energy: 8.567 (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: 4 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -2225.682433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.682433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.303982 (E_RNA) where: Base-Base interactions energy: -1537.680 where: short stacking energy: -678.258 Base-Backbone interact. energy: 0.193 local terms energy: -696.816500 where: bonds (distance) C4'-P energy: -129.547 bonds (distance) P-C4' energy: -135.100 flat angles C4'-P-C4' energy: -154.955 flat angles P-C4'-P energy: -80.756 tors. eta vs tors. theta energy: -196.458 Dist. restrs. and SS energy: 8.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -2092.102360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.102360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.445509 (E_RNA) where: Base-Base interactions energy: -1453.066 where: short stacking energy: -615.901 Base-Backbone interact. energy: 4.650 local terms energy: -653.029369 where: bonds (distance) C4'-P energy: -119.369 bonds (distance) P-C4' energy: -116.117 flat angles C4'-P-C4' energy: -147.200 flat angles P-C4'-P energy: -85.782 tors. eta vs tors. theta energy: -184.561 Dist. restrs. and SS energy: 9.343 (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: 3 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -2042.410651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.410651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.999930 (E_RNA) where: Base-Base interactions energy: -1422.137 where: short stacking energy: -606.641 Base-Backbone interact. energy: -0.304 local terms energy: -631.558958 where: bonds (distance) C4'-P energy: -109.794 bonds (distance) P-C4' energy: -124.464 flat angles C4'-P-C4' energy: -140.400 flat angles P-C4'-P energy: -83.020 tors. eta vs tors. theta energy: -173.881 Dist. restrs. and SS energy: 11.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -1826.194429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.194429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.914390 (E_RNA) where: Base-Base interactions energy: -1296.619 where: short stacking energy: -541.659 Base-Backbone interact. energy: -1.993 local terms energy: -548.302785 where: bonds (distance) C4'-P energy: -85.976 bonds (distance) P-C4' energy: -120.320 flat angles C4'-P-C4' energy: -117.857 flat angles P-C4'-P energy: -71.773 tors. eta vs tors. theta energy: -152.377 Dist. restrs. and SS energy: 20.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1700.804230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.804230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.360167 (E_RNA) where: Base-Base interactions energy: -1192.283 where: short stacking energy: -469.665 Base-Backbone interact. energy: -1.399 local terms energy: -531.677857 where: bonds (distance) C4'-P energy: -103.699 bonds (distance) P-C4' energy: -110.250 flat angles C4'-P-C4' energy: -125.968 flat angles P-C4'-P energy: -69.958 tors. eta vs tors. theta energy: -121.802 Dist. restrs. and SS energy: 24.556 (S_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: 296 Temperature: 0.900000 Total energy: -2521.620766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.620766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.345536 (E_RNA) where: Base-Base interactions energy: -1730.004 where: short stacking energy: -767.826 Base-Backbone interact. energy: -4.872 local terms energy: -790.469970 where: bonds (distance) C4'-P energy: -150.221 bonds (distance) P-C4' energy: -151.585 flat angles C4'-P-C4' energy: -155.583 flat angles P-C4'-P energy: -116.926 tors. eta vs tors. theta energy: -216.155 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -2393.818513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.818513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.774756 (E_RNA) where: Base-Base interactions energy: -1632.802 where: short stacking energy: -723.500 Base-Backbone interact. energy: -1.754 local terms energy: -765.218598 where: bonds (distance) C4'-P energy: -150.075 bonds (distance) P-C4' energy: -147.462 flat angles C4'-P-C4' energy: -158.928 flat angles P-C4'-P energy: -102.501 tors. eta vs tors. theta energy: -206.253 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -2300.444365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.444365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.658018 (E_RNA) where: Base-Base interactions energy: -1588.139 where: short stacking energy: -667.761 Base-Backbone interact. energy: -0.109 local terms energy: -717.410569 where: bonds (distance) C4'-P energy: -155.712 bonds (distance) P-C4' energy: -146.135 flat angles C4'-P-C4' energy: -145.976 flat angles P-C4'-P energy: -88.117 tors. eta vs tors. theta energy: -181.470 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -2277.896222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.896222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.488206 (E_RNA) where: Base-Base interactions energy: -1575.825 where: short stacking energy: -690.221 Base-Backbone interact. energy: -4.482 local terms energy: -707.180549 where: bonds (distance) C4'-P energy: -127.089 bonds (distance) P-C4' energy: -135.490 flat angles C4'-P-C4' energy: -148.492 flat angles P-C4'-P energy: -96.313 tors. eta vs tors. theta energy: -199.796 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -2101.939717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.939717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.356758 (E_RNA) where: Base-Base interactions energy: -1418.034 where: short stacking energy: -624.908 Base-Backbone interact. energy: -3.270 local terms energy: -693.053148 where: bonds (distance) C4'-P energy: -126.756 bonds (distance) P-C4' energy: -133.423 flat angles C4'-P-C4' energy: -145.573 flat angles P-C4'-P energy: -103.134 tors. eta vs tors. theta energy: -184.168 Dist. restrs. and SS energy: 12.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -2031.783227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.783227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.956295 (E_RNA) where: Base-Base interactions energy: -1416.830 where: short stacking energy: -611.003 Base-Backbone interact. energy: 0.890 local terms energy: -626.016296 where: bonds (distance) C4'-P energy: -125.118 bonds (distance) P-C4' energy: -120.506 flat angles C4'-P-C4' energy: -136.562 flat angles P-C4'-P energy: -71.457 tors. eta vs tors. theta energy: -172.373 Dist. restrs. and SS energy: 10.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -1855.741154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.741154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.802960 (E_RNA) where: Base-Base interactions energy: -1286.525 where: short stacking energy: -535.589 Base-Backbone interact. energy: -1.684 local terms energy: -586.594176 where: bonds (distance) C4'-P energy: -117.528 bonds (distance) P-C4' energy: -129.529 flat angles C4'-P-C4' energy: -118.063 flat angles P-C4'-P energy: -73.843 tors. eta vs tors. theta energy: -147.631 Dist. restrs. and SS energy: 19.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1733.034320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.034320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.745384 (E_RNA) where: Base-Base interactions energy: -1196.871 where: short stacking energy: -514.843 Base-Backbone interact. energy: -1.795 local terms energy: -561.080025 where: bonds (distance) C4'-P energy: -115.449 bonds (distance) P-C4' energy: -123.985 flat angles C4'-P-C4' energy: -131.466 flat angles P-C4'-P energy: -62.013 tors. eta vs tors. theta energy: -128.167 Dist. restrs. and SS energy: 26.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2522.297968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.297968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.881016 (E_RNA) where: Base-Base interactions energy: -1741.027 where: short stacking energy: -775.607 Base-Backbone interact. energy: -3.458 local terms energy: -782.395863 where: bonds (distance) C4'-P energy: -139.631 bonds (distance) P-C4' energy: -150.693 flat angles C4'-P-C4' energy: -157.143 flat angles P-C4'-P energy: -113.205 tors. eta vs tors. theta energy: -221.723 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -2402.858345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.858345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.569440 (E_RNA) where: Base-Base interactions energy: -1667.091 where: short stacking energy: -727.904 Base-Backbone interact. energy: -3.084 local terms energy: -736.394528 where: bonds (distance) C4'-P energy: -141.056 bonds (distance) P-C4' energy: -141.790 flat angles C4'-P-C4' energy: -150.673 flat angles P-C4'-P energy: -83.946 tors. eta vs tors. theta energy: -218.930 Dist. restrs. and SS energy: 3.711 (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: 1 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -2284.692042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.692042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.199361 (E_RNA) where: Base-Base interactions energy: -1583.004 where: short stacking energy: -675.533 Base-Backbone interact. energy: -2.919 local terms energy: -705.276431 where: bonds (distance) C4'-P energy: -126.809 bonds (distance) P-C4' energy: -153.595 flat angles C4'-P-C4' energy: -159.861 flat angles P-C4'-P energy: -81.913 tors. eta vs tors. theta energy: -183.099 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: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -2238.267077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.267077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.816849 (E_RNA) where: Base-Base interactions energy: -1539.909 where: short stacking energy: -675.112 Base-Backbone interact. energy: -2.116 local terms energy: -704.792235 where: bonds (distance) C4'-P energy: -124.326 bonds (distance) P-C4' energy: -136.465 flat angles C4'-P-C4' energy: -149.617 flat angles P-C4'-P energy: -103.789 tors. eta vs tors. theta energy: -190.595 Dist. restrs. and SS energy: 8.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -2158.781041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.781041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.318409 (E_RNA) where: Base-Base interactions energy: -1504.116 where: short stacking energy: -651.061 Base-Backbone interact. energy: -0.079 local terms energy: -665.123523 where: bonds (distance) C4'-P energy: -129.553 bonds (distance) P-C4' energy: -130.226 flat angles C4'-P-C4' energy: -143.008 flat angles P-C4'-P energy: -81.888 tors. eta vs tors. theta energy: -180.449 Dist. restrs. and SS energy: 10.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -1990.129522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.129522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.484780 (E_RNA) where: Base-Base interactions energy: -1377.219 where: short stacking energy: -583.516 Base-Backbone interact. energy: -0.910 local terms energy: -621.356205 where: bonds (distance) C4'-P energy: -122.395 bonds (distance) P-C4' energy: -108.114 flat angles C4'-P-C4' energy: -131.861 flat angles P-C4'-P energy: -81.549 tors. eta vs tors. theta energy: -177.438 Dist. restrs. and SS energy: 9.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -1863.280605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.280605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.160170 (E_RNA) where: Base-Base interactions energy: -1337.478 where: short stacking energy: -547.733 Base-Backbone interact. energy: -0.839 local terms energy: -542.843129 where: bonds (distance) C4'-P energy: -92.589 bonds (distance) P-C4' energy: -117.557 flat angles C4'-P-C4' energy: -119.564 flat angles P-C4'-P energy: -59.330 tors. eta vs tors. theta energy: -153.802 Dist. restrs. and SS energy: 17.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1739.423041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.423041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.314284 (E_RNA) where: Base-Base interactions energy: -1187.669 where: short stacking energy: -473.442 Base-Backbone interact. energy: 0.161 local terms energy: -576.806523 where: bonds (distance) C4'-P energy: -111.597 bonds (distance) P-C4' energy: -115.443 flat angles C4'-P-C4' energy: -119.940 flat angles P-C4'-P energy: -92.135 tors. eta vs tors. theta energy: -137.692 Dist. restrs. and SS energy: 24.891 (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: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2539.474333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.474333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.451277 (E_RNA) where: Base-Base interactions energy: -1758.575 where: short stacking energy: -804.384 Base-Backbone interact. energy: -2.112 local terms energy: -783.764591 where: bonds (distance) C4'-P energy: -150.084 bonds (distance) P-C4' energy: -135.564 flat angles C4'-P-C4' energy: -175.787 flat angles P-C4'-P energy: -96.885 tors. eta vs tors. theta energy: -225.444 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: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -2435.530500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.530500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.097451 (E_RNA) where: Base-Base interactions energy: -1701.204 where: short stacking energy: -749.910 Base-Backbone interact. energy: -0.706 local terms energy: -739.187670 where: bonds (distance) C4'-P energy: -128.466 bonds (distance) P-C4' energy: -137.704 flat angles C4'-P-C4' energy: -159.377 flat angles P-C4'-P energy: -101.230 tors. eta vs tors. theta energy: -212.412 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: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -2328.170387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.170387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.137508 (E_RNA) where: Base-Base interactions energy: -1597.838 where: short stacking energy: -657.632 Base-Backbone interact. energy: -1.887 local terms energy: -735.412206 where: bonds (distance) C4'-P energy: -143.410 bonds (distance) P-C4' energy: -141.834 flat angles C4'-P-C4' energy: -148.567 flat angles P-C4'-P energy: -103.944 tors. eta vs tors. theta energy: -197.657 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -2220.423518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.423518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.792226 (E_RNA) where: Base-Base interactions energy: -1532.753 where: short stacking energy: -680.680 Base-Backbone interact. energy: -3.380 local terms energy: -691.659212 where: bonds (distance) C4'-P energy: -127.123 bonds (distance) P-C4' energy: -133.586 flat angles C4'-P-C4' energy: -148.772 flat angles P-C4'-P energy: -84.990 tors. eta vs tors. theta energy: -197.188 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -2164.771934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.771934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.350872 (E_RNA) where: Base-Base interactions energy: -1488.885 where: short stacking energy: -647.528 Base-Backbone interact. energy: -0.935 local terms energy: -683.531167 where: bonds (distance) C4'-P energy: -130.148 bonds (distance) P-C4' energy: -121.018 flat angles C4'-P-C4' energy: -153.524 flat angles P-C4'-P energy: -93.036 tors. eta vs tors. theta energy: -185.806 Dist. restrs. and SS energy: 8.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -2004.216038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.216038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.680179 (E_RNA) where: Base-Base interactions energy: -1372.072 where: short stacking energy: -579.153 Base-Backbone interact. energy: -3.411 local terms energy: -637.197226 where: bonds (distance) C4'-P energy: -132.923 bonds (distance) P-C4' energy: -113.991 flat angles C4'-P-C4' energy: -127.234 flat angles P-C4'-P energy: -99.138 tors. eta vs tors. theta energy: -163.911 Dist. restrs. and SS energy: 8.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -1896.728358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.728358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.429694 (E_RNA) where: Base-Base interactions energy: -1317.207 where: short stacking energy: -537.362 Base-Backbone interact. energy: 2.831 local terms energy: -604.053547 where: bonds (distance) C4'-P energy: -114.380 bonds (distance) P-C4' energy: -135.055 flat angles C4'-P-C4' energy: -122.415 flat angles P-C4'-P energy: -83.320 tors. eta vs tors. theta energy: -148.883 Dist. restrs. and SS energy: 21.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1793.039806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.039806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.270011 (E_RNA) where: Base-Base interactions energy: -1251.266 where: short stacking energy: -553.682 Base-Backbone interact. energy: 3.707 local terms energy: -567.710396 where: bonds (distance) C4'-P energy: -124.023 bonds (distance) P-C4' energy: -115.303 flat angles C4'-P-C4' energy: -109.181 flat angles P-C4'-P energy: -76.791 tors. eta vs tors. theta energy: -142.412 Dist. restrs. and SS energy: 22.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2548.821288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.821288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.419469 (E_RNA) where: Base-Base interactions energy: -1763.723 where: short stacking energy: -788.580 Base-Backbone interact. energy: -2.537 local terms energy: -786.159694 where: bonds (distance) C4'-P energy: -151.667 bonds (distance) P-C4' energy: -139.735 flat angles C4'-P-C4' energy: -161.256 flat angles P-C4'-P energy: -117.152 tors. eta vs tors. theta energy: -216.351 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -2441.083764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.083764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.884828 (E_RNA) where: Base-Base interactions energy: -1697.517 where: short stacking energy: -763.955 Base-Backbone interact. energy: -0.705 local terms energy: -749.662572 where: bonds (distance) C4'-P energy: -137.563 bonds (distance) P-C4' energy: -149.730 flat angles C4'-P-C4' energy: -144.885 flat angles P-C4'-P energy: -104.468 tors. eta vs tors. theta energy: -213.016 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: 299 Temperature: 1.028571 Total energy: -2293.734420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.734420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.839449 (E_RNA) where: Base-Base interactions energy: -1578.919 where: short stacking energy: -673.068 Base-Backbone interact. energy: -2.639 local terms energy: -720.281562 where: bonds (distance) C4'-P energy: -126.046 bonds (distance) P-C4' energy: -141.127 flat angles C4'-P-C4' energy: -157.859 flat angles P-C4'-P energy: -97.587 tors. eta vs tors. theta energy: -197.663 Dist. restrs. and SS energy: 8.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -2204.272513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.272513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.429026 (E_RNA) where: Base-Base interactions energy: -1547.601 where: short stacking energy: -678.353 Base-Backbone interact. energy: 0.212 local terms energy: -664.039993 where: bonds (distance) C4'-P energy: -122.139 bonds (distance) P-C4' energy: -127.415 flat angles C4'-P-C4' energy: -146.674 flat angles P-C4'-P energy: -86.419 tors. eta vs tors. theta energy: -181.394 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -2141.386909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.386909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.744455 (E_RNA) where: Base-Base interactions energy: -1503.906 where: short stacking energy: -654.364 Base-Backbone interact. energy: 1.551 local terms energy: -652.389172 where: bonds (distance) C4'-P energy: -112.162 bonds (distance) P-C4' energy: -134.244 flat angles C4'-P-C4' energy: -139.639 flat angles P-C4'-P energy: -75.606 tors. eta vs tors. theta energy: -190.739 Dist. restrs. and SS energy: 13.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -1943.681514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.681514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.180095 (E_RNA) where: Base-Base interactions energy: -1374.999 where: short stacking energy: -571.257 Base-Backbone interact. energy: -0.709 local terms energy: -588.471554 where: bonds (distance) C4'-P energy: -112.972 bonds (distance) P-C4' energy: -121.959 flat angles C4'-P-C4' energy: -116.224 flat angles P-C4'-P energy: -79.258 tors. eta vs tors. theta energy: -158.059 Dist. restrs. and SS energy: 20.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -1769.003421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.003421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.233879 (E_RNA) where: Base-Base interactions energy: -1235.428 where: short stacking energy: -528.118 Base-Backbone interact. energy: -1.302 local terms energy: -553.503202 where: bonds (distance) C4'-P energy: -101.265 bonds (distance) P-C4' energy: -130.370 flat angles C4'-P-C4' energy: -112.557 flat angles P-C4'-P energy: -66.817 tors. eta vs tors. theta energy: -142.494 Dist. restrs. and SS energy: 21.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1762.219497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.219497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.695649 (E_RNA) where: Base-Base interactions energy: -1208.010 where: short stacking energy: -535.895 Base-Backbone interact. energy: -2.034 local terms energy: -575.651112 where: bonds (distance) C4'-P energy: -120.440 bonds (distance) P-C4' energy: -111.973 flat angles C4'-P-C4' energy: -132.997 flat angles P-C4'-P energy: -57.885 tors. eta vs tors. theta energy: -152.356 Dist. restrs. and SS energy: 23.476 (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: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2517.945626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.945626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.940504 (E_RNA) where: Base-Base interactions energy: -1721.040 where: short stacking energy: -765.398 Base-Backbone interact. energy: -2.977 local terms energy: -796.923753 where: bonds (distance) C4'-P energy: -140.844 bonds (distance) P-C4' energy: -155.477 flat angles C4'-P-C4' energy: -174.922 flat angles P-C4'-P energy: -109.280 tors. eta vs tors. theta energy: -216.402 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: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -2420.615266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.615266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.848235 (E_RNA) where: Base-Base interactions energy: -1655.464 where: short stacking energy: -718.818 Base-Backbone interact. energy: -6.884 local terms energy: -763.499937 where: bonds (distance) C4'-P energy: -141.905 bonds (distance) P-C4' energy: -137.870 flat angles C4'-P-C4' energy: -167.561 flat angles P-C4'-P energy: -107.278 tors. eta vs tors. theta energy: -208.885 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: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -2244.237856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.237856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.825668 (E_RNA) where: Base-Base interactions energy: -1558.460 where: short stacking energy: -700.996 Base-Backbone interact. energy: 8.704 local terms energy: -703.069043 where: bonds (distance) C4'-P energy: -126.601 bonds (distance) P-C4' energy: -123.200 flat angles C4'-P-C4' energy: -160.173 flat angles P-C4'-P energy: -96.596 tors. eta vs tors. theta energy: -196.499 Dist. restrs. and SS energy: 8.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -2232.747732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.747732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.345285 (E_RNA) where: Base-Base interactions energy: -1541.555 where: short stacking energy: -676.797 Base-Backbone interact. energy: 1.085 local terms energy: -701.875061 where: bonds (distance) C4'-P energy: -136.836 bonds (distance) P-C4' energy: -117.576 flat angles C4'-P-C4' energy: -153.900 flat angles P-C4'-P energy: -110.295 tors. eta vs tors. theta energy: -183.269 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -2160.707793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.707793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.308912 (E_RNA) where: Base-Base interactions energy: -1496.639 where: short stacking energy: -672.527 Base-Backbone interact. energy: -3.009 local terms energy: -675.661019 where: bonds (distance) C4'-P energy: -126.065 bonds (distance) P-C4' energy: -126.097 flat angles C4'-P-C4' energy: -152.360 flat angles P-C4'-P energy: -87.102 tors. eta vs tors. theta energy: -184.038 Dist. restrs. and SS energy: 14.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -2009.199593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.199593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.964466 (E_RNA) where: Base-Base interactions energy: -1377.951 where: short stacking energy: -592.901 Base-Backbone interact. energy: -0.148 local terms energy: -649.866121 where: bonds (distance) C4'-P energy: -134.471 bonds (distance) P-C4' energy: -136.836 flat angles C4'-P-C4' energy: -129.117 flat angles P-C4'-P energy: -86.166 tors. eta vs tors. theta energy: -163.276 Dist. restrs. and SS energy: 18.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -1807.993562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.993562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.885788 (E_RNA) where: Base-Base interactions energy: -1232.998 where: short stacking energy: -533.726 Base-Backbone interact. energy: 2.649 local terms energy: -602.535900 where: bonds (distance) C4'-P energy: -119.329 bonds (distance) P-C4' energy: -132.533 flat angles C4'-P-C4' energy: -118.105 flat angles P-C4'-P energy: -77.943 tors. eta vs tors. theta energy: -154.626 Dist. restrs. and SS energy: 24.892 (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: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1727.087265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.087265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.085630 (E_RNA) where: Base-Base interactions energy: -1222.614 where: short stacking energy: -550.232 Base-Backbone interact. energy: -1.454 local terms energy: -544.017051 where: bonds (distance) C4'-P energy: -95.221 bonds (distance) P-C4' energy: -103.335 flat angles C4'-P-C4' energy: -125.448 flat angles P-C4'-P energy: -79.104 tors. eta vs tors. theta energy: -140.909 Dist. restrs. and SS energy: 40.998 (S_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: 301 Temperature: 0.900000 Total energy: -2529.734890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.734890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.886899 (E_RNA) where: Base-Base interactions energy: -1733.908 where: short stacking energy: -791.194 Base-Backbone interact. energy: -2.700 local terms energy: -797.278907 where: bonds (distance) C4'-P energy: -152.841 bonds (distance) P-C4' energy: -151.339 flat angles C4'-P-C4' energy: -161.792 flat angles P-C4'-P energy: -107.415 tors. eta vs tors. theta energy: -223.892 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: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -2438.821811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.821811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.032666 (E_RNA) where: Base-Base interactions energy: -1682.579 where: short stacking energy: -746.338 Base-Backbone interact. energy: -2.209 local terms energy: -761.244000 where: bonds (distance) C4'-P energy: -141.286 bonds (distance) P-C4' energy: -142.958 flat angles C4'-P-C4' energy: -173.283 flat angles P-C4'-P energy: -93.252 tors. eta vs tors. theta energy: -210.464 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -2297.158610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.158610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.702769 (E_RNA) where: Base-Base interactions energy: -1582.561 where: short stacking energy: -710.481 Base-Backbone interact. energy: 3.135 local terms energy: -727.276564 where: bonds (distance) C4'-P energy: -132.087 bonds (distance) P-C4' energy: -148.745 flat angles C4'-P-C4' energy: -155.076 flat angles P-C4'-P energy: -101.266 tors. eta vs tors. theta energy: -190.103 Dist. restrs. and SS energy: 9.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -2234.137434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.137434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.954415 (E_RNA) where: Base-Base interactions energy: -1562.215 where: short stacking energy: -656.334 Base-Backbone interact. energy: -4.286 local terms energy: -676.453144 where: bonds (distance) C4'-P energy: -136.294 bonds (distance) P-C4' energy: -134.185 flat angles C4'-P-C4' energy: -136.731 flat angles P-C4'-P energy: -86.822 tors. eta vs tors. theta energy: -182.421 Dist. restrs. and SS energy: 8.817 (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: 6 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -2152.611498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.611498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.400568 (E_RNA) where: Base-Base interactions energy: -1500.249 where: short stacking energy: -653.036 Base-Backbone interact. energy: -2.476 local terms energy: -666.675431 where: bonds (distance) C4'-P energy: -114.714 bonds (distance) P-C4' energy: -125.820 flat angles C4'-P-C4' energy: -142.701 flat angles P-C4'-P energy: -91.509 tors. eta vs tors. theta energy: -191.931 Dist. restrs. and SS energy: 16.789 (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: 301 Temperature: 1.221429 Total energy: -2014.653497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.653497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.308386 (E_RNA) where: Base-Base interactions energy: -1433.804 where: short stacking energy: -599.384 Base-Backbone interact. energy: -2.460 local terms energy: -592.044632 where: bonds (distance) C4'-P energy: -117.961 bonds (distance) P-C4' energy: -95.960 flat angles C4'-P-C4' energy: -140.514 flat angles P-C4'-P energy: -60.298 tors. eta vs tors. theta energy: -177.312 Dist. restrs. and SS energy: 13.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -1797.785933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.785933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.442380 (E_RNA) where: Base-Base interactions energy: -1257.818 where: short stacking energy: -544.897 Base-Backbone interact. energy: -1.278 local terms energy: -564.346642 where: bonds (distance) C4'-P energy: -118.691 bonds (distance) P-C4' energy: -115.164 flat angles C4'-P-C4' energy: -125.770 flat angles P-C4'-P energy: -65.973 tors. eta vs tors. theta energy: -138.748 Dist. restrs. and SS energy: 25.656 (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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1748.491188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.491188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.563671 (E_RNA) where: Base-Base interactions energy: -1233.343 where: short stacking energy: -545.459 Base-Backbone interact. energy: -0.410 local terms energy: -540.809835 where: bonds (distance) C4'-P energy: -108.239 bonds (distance) P-C4' energy: -115.115 flat angles C4'-P-C4' energy: -106.445 flat angles P-C4'-P energy: -62.423 tors. eta vs tors. theta energy: -148.588 Dist. restrs. and SS energy: 26.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2498.674677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.674677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.092039 (E_RNA) where: Base-Base interactions energy: -1729.118 where: short stacking energy: -759.786 Base-Backbone interact. energy: -2.137 local terms energy: -770.836185 where: bonds (distance) C4'-P energy: -150.074 bonds (distance) P-C4' energy: -133.406 flat angles C4'-P-C4' energy: -158.931 flat angles P-C4'-P energy: -112.367 tors. eta vs tors. theta energy: -216.058 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -2427.380116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.380116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.151044 (E_RNA) where: Base-Base interactions energy: -1661.542 where: short stacking energy: -738.518 Base-Backbone interact. energy: -5.440 local terms energy: -769.169139 where: bonds (distance) C4'-P energy: -134.566 bonds (distance) P-C4' energy: -140.736 flat angles C4'-P-C4' energy: -164.203 flat angles P-C4'-P energy: -106.355 tors. eta vs tors. theta energy: -223.309 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -2236.826006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.826006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.395039 (E_RNA) where: Base-Base interactions energy: -1572.979 where: short stacking energy: -680.792 Base-Backbone interact. energy: -0.673 local terms energy: -669.743373 where: bonds (distance) C4'-P energy: -127.661 bonds (distance) P-C4' energy: -112.152 flat angles C4'-P-C4' energy: -145.937 flat angles P-C4'-P energy: -98.106 tors. eta vs tors. theta energy: -185.888 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: 1 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -2166.650949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.650949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.900156 (E_RNA) where: Base-Base interactions energy: -1530.332 where: short stacking energy: -621.418 Base-Backbone interact. energy: -2.923 local terms energy: -640.645186 where: bonds (distance) C4'-P energy: -119.198 bonds (distance) P-C4' energy: -101.053 flat angles C4'-P-C4' energy: -149.078 flat angles P-C4'-P energy: -96.155 tors. eta vs tors. theta energy: -175.161 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -2150.198686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.198686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.177538 (E_RNA) where: Base-Base interactions energy: -1492.216 where: short stacking energy: -637.967 Base-Backbone interact. energy: 2.299 local terms energy: -673.260670 where: bonds (distance) C4'-P energy: -131.872 bonds (distance) P-C4' energy: -122.405 flat angles C4'-P-C4' energy: -138.066 flat angles P-C4'-P energy: -98.243 tors. eta vs tors. theta energy: -182.675 Dist. restrs. and SS energy: 12.979 (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: 302 Temperature: 1.221429 Total energy: -2030.298114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.298114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.512085 (E_RNA) where: Base-Base interactions energy: -1426.923 where: short stacking energy: -619.227 Base-Backbone interact. energy: -2.938 local terms energy: -611.651601 where: bonds (distance) C4'-P energy: -92.629 bonds (distance) P-C4' energy: -124.238 flat angles C4'-P-C4' energy: -134.825 flat angles P-C4'-P energy: -87.396 tors. eta vs tors. theta energy: -172.563 Dist. restrs. and SS energy: 11.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -1859.523530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.523530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.775460 (E_RNA) where: Base-Base interactions energy: -1289.623 where: short stacking energy: -534.036 Base-Backbone interact. energy: 7.620 local terms energy: -592.772213 where: bonds (distance) C4'-P energy: -120.528 bonds (distance) P-C4' energy: -109.213 flat angles C4'-P-C4' energy: -128.933 flat angles P-C4'-P energy: -81.193 tors. eta vs tors. theta energy: -152.905 Dist. restrs. and SS energy: 15.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1836.641687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.641687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.832331 (E_RNA) where: Base-Base interactions energy: -1244.035 where: short stacking energy: -541.899 Base-Backbone interact. energy: -3.541 local terms energy: -611.256621 where: bonds (distance) C4'-P energy: -118.754 bonds (distance) P-C4' energy: -105.433 flat angles C4'-P-C4' energy: -140.782 flat angles P-C4'-P energy: -88.172 tors. eta vs tors. theta energy: -158.116 Dist. restrs. and SS energy: 22.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2524.319852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.319852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.816737 (E_RNA) where: Base-Base interactions energy: -1747.711 where: short stacking energy: -795.009 Base-Backbone interact. energy: -3.149 local terms energy: -776.956479 where: bonds (distance) C4'-P energy: -140.584 bonds (distance) P-C4' energy: -141.567 flat angles C4'-P-C4' energy: -169.425 flat angles P-C4'-P energy: -103.770 tors. eta vs tors. theta energy: -221.610 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: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -2443.966575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.966575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.005402 (E_RNA) where: Base-Base interactions energy: -1684.239 where: short stacking energy: -746.525 Base-Backbone interact. energy: -3.415 local terms energy: -762.351460 where: bonds (distance) C4'-P energy: -137.628 bonds (distance) P-C4' energy: -146.269 flat angles C4'-P-C4' energy: -155.236 flat angles P-C4'-P energy: -109.479 tors. eta vs tors. theta energy: -213.738 Dist. restrs. and SS energy: 6.039 (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: 4 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -2266.240451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.240451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.933196 (E_RNA) where: Base-Base interactions energy: -1587.363 where: short stacking energy: -700.339 Base-Backbone interact. energy: -0.376 local terms energy: -685.193415 where: bonds (distance) C4'-P energy: -145.199 bonds (distance) P-C4' energy: -118.938 flat angles C4'-P-C4' energy: -140.232 flat angles P-C4'-P energy: -84.893 tors. eta vs tors. theta energy: -195.932 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -2213.820789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.820789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.571659 (E_RNA) where: Base-Base interactions energy: -1535.357 where: short stacking energy: -668.879 Base-Backbone interact. energy: -1.499 local terms energy: -688.715595 where: bonds (distance) C4'-P energy: -133.534 bonds (distance) P-C4' energy: -128.085 flat angles C4'-P-C4' energy: -148.739 flat angles P-C4'-P energy: -90.477 tors. eta vs tors. theta energy: -187.882 Dist. restrs. and SS energy: 11.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -2166.358916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.358916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.858788 (E_RNA) where: Base-Base interactions energy: -1521.438 where: short stacking energy: -630.579 Base-Backbone interact. energy: -1.673 local terms energy: -652.747179 where: bonds (distance) C4'-P energy: -113.885 bonds (distance) P-C4' energy: -140.170 flat angles C4'-P-C4' energy: -145.053 flat angles P-C4'-P energy: -90.687 tors. eta vs tors. theta energy: -162.953 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: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -2006.709119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.709119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.755967 (E_RNA) where: Base-Base interactions energy: -1422.596 where: short stacking energy: -580.608 Base-Backbone interact. energy: 3.201 local terms energy: -593.361297 where: bonds (distance) C4'-P energy: -108.313 bonds (distance) P-C4' energy: -113.342 flat angles C4'-P-C4' energy: -135.305 flat angles P-C4'-P energy: -73.262 tors. eta vs tors. theta energy: -163.139 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -1813.699582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.699582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.454389 (E_RNA) where: Base-Base interactions energy: -1300.620 where: short stacking energy: -536.982 Base-Backbone interact. energy: 5.563 local terms energy: -534.397304 where: bonds (distance) C4'-P energy: -101.633 bonds (distance) P-C4' energy: -106.435 flat angles C4'-P-C4' energy: -123.325 flat angles P-C4'-P energy: -59.383 tors. eta vs tors. theta energy: -143.621 Dist. restrs. and SS energy: 15.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1743.923053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.923053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.894972 (E_RNA) where: Base-Base interactions energy: -1219.147 where: short stacking energy: -529.321 Base-Backbone interact. energy: 2.529 local terms energy: -559.276567 where: bonds (distance) C4'-P energy: -111.771 bonds (distance) P-C4' energy: -111.011 flat angles C4'-P-C4' energy: -125.030 flat angles P-C4'-P energy: -66.286 tors. eta vs tors. theta energy: -145.178 Dist. restrs. and SS energy: 31.972 (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: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2527.203033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.203033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.981078 (E_RNA) where: Base-Base interactions energy: -1742.726 where: short stacking energy: -768.123 Base-Backbone interact. energy: -3.469 local terms energy: -784.786078 where: bonds (distance) C4'-P energy: -141.628 bonds (distance) P-C4' energy: -155.946 flat angles C4'-P-C4' energy: -166.955 flat angles P-C4'-P energy: -105.895 tors. eta vs tors. theta energy: -214.362 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -2426.540559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.540559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.244900 (E_RNA) where: Base-Base interactions energy: -1661.164 where: short stacking energy: -729.098 Base-Backbone interact. energy: -2.538 local terms energy: -767.542768 where: bonds (distance) C4'-P energy: -143.180 bonds (distance) P-C4' energy: -138.895 flat angles C4'-P-C4' energy: -161.964 flat angles P-C4'-P energy: -105.757 tors. eta vs tors. theta energy: -217.746 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: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -2268.899000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.899000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.299170 (E_RNA) where: Base-Base interactions energy: -1529.345 where: short stacking energy: -648.383 Base-Backbone interact. energy: -2.794 local terms energy: -748.160039 where: bonds (distance) C4'-P energy: -143.010 bonds (distance) P-C4' energy: -151.793 flat angles C4'-P-C4' energy: -161.552 flat angles P-C4'-P energy: -103.616 tors. eta vs tors. theta energy: -188.189 Dist. restrs. and SS energy: 11.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -2231.017096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.017096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.705697 (E_RNA) where: Base-Base interactions energy: -1566.975 where: short stacking energy: -662.996 Base-Backbone interact. energy: 2.619 local terms energy: -672.349107 where: bonds (distance) C4'-P energy: -113.934 bonds (distance) P-C4' energy: -132.059 flat angles C4'-P-C4' energy: -131.021 flat angles P-C4'-P energy: -104.833 tors. eta vs tors. theta energy: -190.503 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: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -2111.974471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.974471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.969969 (E_RNA) where: Base-Base interactions energy: -1469.902 where: short stacking energy: -611.596 Base-Backbone interact. energy: -1.286 local terms energy: -648.781910 where: bonds (distance) C4'-P energy: -110.607 bonds (distance) P-C4' energy: -139.142 flat angles C4'-P-C4' energy: -144.415 flat angles P-C4'-P energy: -75.680 tors. eta vs tors. theta energy: -178.938 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -2008.410411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.410411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.174131 (E_RNA) where: Base-Base interactions energy: -1371.140 where: short stacking energy: -571.651 Base-Backbone interact. energy: -3.974 local terms energy: -639.060018 where: bonds (distance) C4'-P energy: -114.846 bonds (distance) P-C4' energy: -126.656 flat angles C4'-P-C4' energy: -146.795 flat angles P-C4'-P energy: -89.130 tors. eta vs tors. theta energy: -161.634 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -1814.993359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.993359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.154742 (E_RNA) where: Base-Base interactions energy: -1260.304 where: short stacking energy: -541.450 Base-Backbone interact. energy: -0.216 local terms energy: -567.634718 where: bonds (distance) C4'-P energy: -107.274 bonds (distance) P-C4' energy: -126.023 flat angles C4'-P-C4' energy: -113.111 flat angles P-C4'-P energy: -59.179 tors. eta vs tors. theta energy: -162.047 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: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1733.603223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.603223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.665368 (E_RNA) where: Base-Base interactions energy: -1241.829 where: short stacking energy: -540.635 Base-Backbone interact. energy: 4.273 local terms energy: -526.109552 where: bonds (distance) C4'-P energy: -107.776 bonds (distance) P-C4' energy: -86.775 flat angles C4'-P-C4' energy: -124.614 flat angles P-C4'-P energy: -70.983 tors. eta vs tors. theta energy: -135.963 Dist. restrs. and SS energy: 30.062 (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: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2511.490219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.490219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.591870 (E_RNA) where: Base-Base interactions energy: -1710.257 where: short stacking energy: -758.066 Base-Backbone interact. energy: -4.355 local terms energy: -801.979776 where: bonds (distance) C4'-P energy: -147.021 bonds (distance) P-C4' energy: -147.624 flat angles C4'-P-C4' energy: -169.019 flat angles P-C4'-P energy: -112.653 tors. eta vs tors. theta energy: -225.663 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -2429.793156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.793156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.126123 (E_RNA) where: Base-Base interactions energy: -1680.143 where: short stacking energy: -748.989 Base-Backbone interact. energy: -0.775 local terms energy: -752.207745 where: bonds (distance) C4'-P energy: -138.050 bonds (distance) P-C4' energy: -132.774 flat angles C4'-P-C4' energy: -162.152 flat angles P-C4'-P energy: -102.609 tors. eta vs tors. theta energy: -216.622 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: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -2314.440561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.440561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.025209 (E_RNA) where: Base-Base interactions energy: -1599.275 where: short stacking energy: -698.708 Base-Backbone interact. energy: -2.339 local terms energy: -722.410503 where: bonds (distance) C4'-P energy: -128.615 bonds (distance) P-C4' energy: -138.186 flat angles C4'-P-C4' energy: -154.928 flat angles P-C4'-P energy: -100.531 tors. eta vs tors. theta energy: -200.151 Dist. restrs. and SS energy: 9.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -2209.527862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.527862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.678963 (E_RNA) where: Base-Base interactions energy: -1535.252 where: short stacking energy: -652.581 Base-Backbone interact. energy: -0.813 local terms energy: -684.614304 where: bonds (distance) C4'-P energy: -127.849 bonds (distance) P-C4' energy: -136.597 flat angles C4'-P-C4' energy: -154.169 flat angles P-C4'-P energy: -77.521 tors. eta vs tors. theta energy: -188.477 Dist. restrs. and SS energy: 11.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -2105.967497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.967497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.228377 (E_RNA) where: Base-Base interactions energy: -1472.449 where: short stacking energy: -629.928 Base-Backbone interact. energy: -3.513 local terms energy: -641.265766 where: bonds (distance) C4'-P energy: -106.126 bonds (distance) P-C4' energy: -133.130 flat angles C4'-P-C4' energy: -147.877 flat angles P-C4'-P energy: -81.399 tors. eta vs tors. theta energy: -172.734 Dist. restrs. and SS energy: 11.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -1999.265020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.265020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.838523 (E_RNA) where: Base-Base interactions energy: -1423.484 where: short stacking energy: -616.998 Base-Backbone interact. energy: -2.562 local terms energy: -584.792553 where: bonds (distance) C4'-P energy: -91.072 bonds (distance) P-C4' energy: -110.561 flat angles C4'-P-C4' energy: -142.580 flat angles P-C4'-P energy: -73.270 tors. eta vs tors. theta energy: -167.310 Dist. restrs. and SS energy: 11.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -1812.925685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.925685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.251928 (E_RNA) where: Base-Base interactions energy: -1272.141 where: short stacking energy: -560.937 Base-Backbone interact. energy: 6.669 local terms energy: -571.779284 where: bonds (distance) C4'-P energy: -107.329 bonds (distance) P-C4' energy: -110.005 flat angles C4'-P-C4' energy: -128.318 flat angles P-C4'-P energy: -68.981 tors. eta vs tors. theta energy: -157.146 Dist. restrs. and SS energy: 24.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1809.118252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.118252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.212212 (E_RNA) where: Base-Base interactions energy: -1240.139 where: short stacking energy: -527.670 Base-Backbone interact. energy: 2.618 local terms energy: -592.691263 where: bonds (distance) C4'-P energy: -111.212 bonds (distance) P-C4' energy: -119.943 flat angles C4'-P-C4' energy: -128.061 flat angles P-C4'-P energy: -79.473 tors. eta vs tors. theta energy: -154.001 Dist. restrs. and SS energy: 21.094 (S_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: 306 Temperature: 0.900000 Total energy: -2517.609626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.609626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.539244 (E_RNA) where: Base-Base interactions energy: -1721.729 where: short stacking energy: -776.336 Base-Backbone interact. energy: -4.870 local terms energy: -794.939789 where: bonds (distance) C4'-P energy: -152.072 bonds (distance) P-C4' energy: -154.655 flat angles C4'-P-C4' energy: -155.650 flat angles P-C4'-P energy: -118.773 tors. eta vs tors. theta energy: -213.790 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: 2, replica: 7 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -2441.952706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.952706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.302825 (E_RNA) where: Base-Base interactions energy: -1698.685 where: short stacking energy: -746.865 Base-Backbone interact. energy: -2.289 local terms energy: -744.328596 where: bonds (distance) C4'-P energy: -143.933 bonds (distance) P-C4' energy: -135.847 flat angles C4'-P-C4' energy: -158.989 flat angles P-C4'-P energy: -94.771 tors. eta vs tors. theta energy: -210.789 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -2318.003221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.003221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.893730 (E_RNA) where: Base-Base interactions energy: -1604.173 where: short stacking energy: -689.234 Base-Backbone interact. energy: 1.507 local terms energy: -724.228006 where: bonds (distance) C4'-P energy: -132.599 bonds (distance) P-C4' energy: -135.369 flat angles C4'-P-C4' energy: -156.181 flat angles P-C4'-P energy: -95.067 tors. eta vs tors. theta energy: -205.012 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -2252.494130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.494130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.671871 (E_RNA) where: Base-Base interactions energy: -1585.884 where: short stacking energy: -682.750 Base-Backbone interact. energy: -1.428 local terms energy: -674.359381 where: bonds (distance) C4'-P energy: -106.398 bonds (distance) P-C4' energy: -149.701 flat angles C4'-P-C4' energy: -138.173 flat angles P-C4'-P energy: -80.001 tors. eta vs tors. theta energy: -200.086 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -2133.397911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.397911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.367957 (E_RNA) where: Base-Base interactions energy: -1502.136 where: short stacking energy: -647.820 Base-Backbone interact. energy: -2.530 local terms energy: -642.702591 where: bonds (distance) C4'-P energy: -119.459 bonds (distance) P-C4' energy: -131.166 flat angles C4'-P-C4' energy: -132.638 flat angles P-C4'-P energy: -94.309 tors. eta vs tors. theta energy: -165.131 Dist. restrs. and SS energy: 13.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -2029.591726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.591726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.150625 (E_RNA) where: Base-Base interactions energy: -1441.520 where: short stacking energy: -598.329 Base-Backbone interact. energy: -1.721 local terms energy: -594.909374 where: bonds (distance) C4'-P energy: -103.303 bonds (distance) P-C4' energy: -133.445 flat angles C4'-P-C4' energy: -119.057 flat angles P-C4'-P energy: -75.194 tors. eta vs tors. theta energy: -163.910 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: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -1816.726950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.726950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.774662 (E_RNA) where: Base-Base interactions energy: -1242.640 where: short stacking energy: -543.326 Base-Backbone interact. energy: 9.142 local terms energy: -608.277079 where: bonds (distance) C4'-P energy: -106.513 bonds (distance) P-C4' energy: -112.326 flat angles C4'-P-C4' energy: -146.792 flat angles P-C4'-P energy: -90.593 tors. eta vs tors. theta energy: -152.054 Dist. restrs. and SS energy: 25.048 (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: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1741.831962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.831962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.405727 (E_RNA) where: Base-Base interactions energy: -1188.208 where: short stacking energy: -484.959 Base-Backbone interact. energy: 2.267 local terms energy: -580.464701 where: bonds (distance) C4'-P energy: -108.707 bonds (distance) P-C4' energy: -144.814 flat angles C4'-P-C4' energy: -121.690 flat angles P-C4'-P energy: -74.493 tors. eta vs tors. theta energy: -130.761 Dist. restrs. and SS energy: 24.574 (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: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2526.938195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.938195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.564773 (E_RNA) where: Base-Base interactions energy: -1744.215 where: short stacking energy: -779.736 Base-Backbone interact. energy: -2.544 local terms energy: -782.805091 where: bonds (distance) C4'-P energy: -139.814 bonds (distance) P-C4' energy: -155.110 flat angles C4'-P-C4' energy: -164.925 flat angles P-C4'-P energy: -107.654 tors. eta vs tors. theta energy: -215.303 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: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -2442.677446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.677446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.547885 (E_RNA) where: Base-Base interactions energy: -1692.983 where: short stacking energy: -725.308 Base-Backbone interact. energy: 0.285 local terms energy: -754.850141 where: bonds (distance) C4'-P energy: -141.135 bonds (distance) P-C4' energy: -143.966 flat angles C4'-P-C4' energy: -171.075 flat angles P-C4'-P energy: -91.115 tors. eta vs tors. theta energy: -207.560 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -2332.138083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.138083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.285695 (E_RNA) where: Base-Base interactions energy: -1604.726 where: short stacking energy: -704.706 Base-Backbone interact. energy: 1.995 local terms energy: -740.554553 where: bonds (distance) C4'-P energy: -145.843 bonds (distance) P-C4' energy: -142.762 flat angles C4'-P-C4' energy: -155.304 flat angles P-C4'-P energy: -99.252 tors. eta vs tors. theta energy: -197.393 Dist. restrs. and SS energy: 11.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -2213.104584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.104584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.341766 (E_RNA) where: Base-Base interactions energy: -1538.503 where: short stacking energy: -650.745 Base-Backbone interact. energy: 0.370 local terms energy: -684.208655 where: bonds (distance) C4'-P energy: -132.312 bonds (distance) P-C4' energy: -145.467 flat angles C4'-P-C4' energy: -134.828 flat angles P-C4'-P energy: -82.617 tors. eta vs tors. theta energy: -188.985 Dist. restrs. and SS energy: 9.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -2146.350882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.350882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.549819 (E_RNA) where: Base-Base interactions energy: -1499.681 where: short stacking energy: -658.543 Base-Backbone interact. energy: -3.188 local terms energy: -655.680810 where: bonds (distance) C4'-P energy: -119.397 bonds (distance) P-C4' energy: -120.937 flat angles C4'-P-C4' energy: -146.249 flat angles P-C4'-P energy: -97.357 tors. eta vs tors. theta energy: -171.741 Dist. restrs. and SS energy: 12.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -2033.852548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.852548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.807790 (E_RNA) where: Base-Base interactions energy: -1414.616 where: short stacking energy: -598.832 Base-Backbone interact. energy: -2.443 local terms energy: -622.749099 where: bonds (distance) C4'-P energy: -118.184 bonds (distance) P-C4' energy: -108.499 flat angles C4'-P-C4' energy: -146.008 flat angles P-C4'-P energy: -81.882 tors. eta vs tors. theta energy: -168.176 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: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -1876.048864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.048864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.607099 (E_RNA) where: Base-Base interactions energy: -1302.865 where: short stacking energy: -578.501 Base-Backbone interact. energy: -1.127 local terms energy: -592.615742 where: bonds (distance) C4'-P energy: -106.120 bonds (distance) P-C4' energy: -122.924 flat angles C4'-P-C4' energy: -123.777 flat angles P-C4'-P energy: -70.450 tors. eta vs tors. theta energy: -169.344 Dist. restrs. and SS energy: 20.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1782.531797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.531797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.037391 (E_RNA) where: Base-Base interactions energy: -1258.389 where: short stacking energy: -518.973 Base-Backbone interact. energy: 1.246 local terms energy: -551.895251 where: bonds (distance) C4'-P energy: -125.932 bonds (distance) P-C4' energy: -114.008 flat angles C4'-P-C4' energy: -101.050 flat angles P-C4'-P energy: -60.682 tors. eta vs tors. theta energy: -150.223 Dist. restrs. and SS energy: 26.506 (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: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2527.644481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.644481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.587019 (E_RNA) where: Base-Base interactions energy: -1755.967 where: short stacking energy: -754.694 Base-Backbone interact. energy: -4.773 local terms energy: -770.846297 where: bonds (distance) C4'-P energy: -144.657 bonds (distance) P-C4' energy: -141.914 flat angles C4'-P-C4' energy: -159.771 flat angles P-C4'-P energy: -110.623 tors. eta vs tors. theta energy: -213.881 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: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -2485.391490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.391490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.863745 (E_RNA) where: Base-Base interactions energy: -1706.818 where: short stacking energy: -781.095 Base-Backbone interact. energy: -1.003 local terms energy: -780.042950 where: bonds (distance) C4'-P energy: -133.520 bonds (distance) P-C4' energy: -153.744 flat angles C4'-P-C4' energy: -158.821 flat angles P-C4'-P energy: -111.366 tors. eta vs tors. theta energy: -222.592 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: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -2294.592184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.592184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.931549 (E_RNA) where: Base-Base interactions energy: -1590.717 where: short stacking energy: -669.984 Base-Backbone interact. energy: -1.336 local terms energy: -712.878653 where: bonds (distance) C4'-P energy: -132.385 bonds (distance) P-C4' energy: -145.829 flat angles C4'-P-C4' energy: -159.165 flat angles P-C4'-P energy: -91.197 tors. eta vs tors. theta energy: -184.303 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -2229.376034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.376034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.933683 (E_RNA) where: Base-Base interactions energy: -1536.561 where: short stacking energy: -659.492 Base-Backbone interact. energy: -1.393 local terms energy: -698.979482 where: bonds (distance) C4'-P energy: -130.327 bonds (distance) P-C4' energy: -127.938 flat angles C4'-P-C4' energy: -142.228 flat angles P-C4'-P energy: -97.213 tors. eta vs tors. theta energy: -201.273 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -2165.057760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.057760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.576918 (E_RNA) where: Base-Base interactions energy: -1475.216 where: short stacking energy: -638.725 Base-Backbone interact. energy: -4.886 local terms energy: -699.475420 where: bonds (distance) C4'-P energy: -143.001 bonds (distance) P-C4' energy: -133.684 flat angles C4'-P-C4' energy: -147.025 flat angles P-C4'-P energy: -95.437 tors. eta vs tors. theta energy: -180.328 Dist. restrs. and SS energy: 14.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -2036.978541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.978541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.207716 (E_RNA) where: Base-Base interactions energy: -1414.328 where: short stacking energy: -580.323 Base-Backbone interact. energy: -4.139 local terms energy: -626.739967 where: bonds (distance) C4'-P energy: -123.678 bonds (distance) P-C4' energy: -128.050 flat angles C4'-P-C4' energy: -135.345 flat angles P-C4'-P energy: -64.354 tors. eta vs tors. theta energy: -175.313 Dist. restrs. and SS energy: 8.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -1854.253360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.253360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.977381 (E_RNA) where: Base-Base interactions energy: -1305.835 where: short stacking energy: -533.444 Base-Backbone interact. energy: 1.324 local terms energy: -565.466542 where: bonds (distance) C4'-P energy: -103.849 bonds (distance) P-C4' energy: -118.769 flat angles C4'-P-C4' energy: -127.005 flat angles P-C4'-P energy: -67.540 tors. eta vs tors. theta energy: -148.304 Dist. restrs. and SS energy: 15.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1808.536686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.536686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.457854 (E_RNA) where: Base-Base interactions energy: -1276.248 where: short stacking energy: -540.767 Base-Backbone interact. energy: -1.033 local terms energy: -555.176572 where: bonds (distance) C4'-P energy: -108.714 bonds (distance) P-C4' energy: -102.460 flat angles C4'-P-C4' energy: -133.142 flat angles P-C4'-P energy: -63.743 tors. eta vs tors. theta energy: -147.118 Dist. restrs. and SS energy: 23.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2511.262286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.262286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.243452 (E_RNA) where: Base-Base interactions energy: -1737.283 where: short stacking energy: -774.180 Base-Backbone interact. energy: -2.993 local terms energy: -774.967357 where: bonds (distance) C4'-P energy: -144.828 bonds (distance) P-C4' energy: -138.914 flat angles C4'-P-C4' energy: -162.627 flat angles P-C4'-P energy: -110.041 tors. eta vs tors. theta energy: -218.557 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: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -2459.296312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.296312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.788699 (E_RNA) where: Base-Base interactions energy: -1701.454 where: short stacking energy: -753.084 Base-Backbone interact. energy: 0.883 local terms energy: -762.217027 where: bonds (distance) C4'-P energy: -133.152 bonds (distance) P-C4' energy: -133.057 flat angles C4'-P-C4' energy: -163.097 flat angles P-C4'-P energy: -126.443 tors. eta vs tors. theta energy: -206.468 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -2295.909044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.909044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.485565 (E_RNA) where: Base-Base interactions energy: -1585.724 where: short stacking energy: -689.286 Base-Backbone interact. energy: -0.182 local terms energy: -721.579619 where: bonds (distance) C4'-P energy: -142.054 bonds (distance) P-C4' energy: -146.238 flat angles C4'-P-C4' energy: -146.014 flat angles P-C4'-P energy: -88.410 tors. eta vs tors. theta energy: -198.864 Dist. restrs. and SS energy: 11.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -2254.979934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.979934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.888666 (E_RNA) where: Base-Base interactions energy: -1551.342 where: short stacking energy: -669.026 Base-Backbone interact. energy: -3.601 local terms energy: -706.945663 where: bonds (distance) C4'-P energy: -134.042 bonds (distance) P-C4' energy: -129.061 flat angles C4'-P-C4' energy: -151.678 flat angles P-C4'-P energy: -91.802 tors. eta vs tors. theta energy: -200.362 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -2184.806262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.806262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.581654 (E_RNA) where: Base-Base interactions energy: -1561.622 where: short stacking energy: -671.968 Base-Backbone interact. energy: -2.170 local terms energy: -629.789871 where: bonds (distance) C4'-P energy: -104.630 bonds (distance) P-C4' energy: -131.043 flat angles C4'-P-C4' energy: -133.816 flat angles P-C4'-P energy: -80.539 tors. eta vs tors. theta energy: -179.762 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: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -2025.388415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.388415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.028704 (E_RNA) where: Base-Base interactions energy: -1378.698 where: short stacking energy: -626.543 Base-Backbone interact. energy: -2.781 local terms energy: -655.549702 where: bonds (distance) C4'-P energy: -122.955 bonds (distance) P-C4' energy: -126.457 flat angles C4'-P-C4' energy: -131.650 flat angles P-C4'-P energy: -95.601 tors. eta vs tors. theta energy: -178.887 Dist. restrs. and SS energy: 11.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -1875.646837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.646837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.460247 (E_RNA) where: Base-Base interactions energy: -1286.952 where: short stacking energy: -565.525 Base-Backbone interact. energy: 0.854 local terms energy: -601.361539 where: bonds (distance) C4'-P energy: -123.633 bonds (distance) P-C4' energy: -103.637 flat angles C4'-P-C4' energy: -144.570 flat angles P-C4'-P energy: -74.662 tors. eta vs tors. theta energy: -154.860 Dist. restrs. and SS energy: 11.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1721.020058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.020058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.058765 (E_RNA) where: Base-Base interactions energy: -1197.086 where: short stacking energy: -501.579 Base-Backbone interact. energy: 2.872 local terms energy: -546.844665 where: bonds (distance) C4'-P energy: -119.391 bonds (distance) P-C4' energy: -115.767 flat angles C4'-P-C4' energy: -126.793 flat angles P-C4'-P energy: -48.903 tors. eta vs tors. theta energy: -135.990 Dist. restrs. and SS energy: 20.039 (S_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: 310 Temperature: 0.900000 Total energy: -2529.610494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.610494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.859915 (E_RNA) where: Base-Base interactions energy: -1743.628 where: short stacking energy: -767.261 Base-Backbone interact. energy: 2.700 local terms energy: -793.931868 where: bonds (distance) C4'-P energy: -145.351 bonds (distance) P-C4' energy: -148.570 flat angles C4'-P-C4' energy: -169.401 flat angles P-C4'-P energy: -113.218 tors. eta vs tors. theta energy: -217.393 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -2431.858213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.858213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.705097 (E_RNA) where: Base-Base interactions energy: -1665.565 where: short stacking energy: -754.798 Base-Backbone interact. energy: -0.741 local terms energy: -769.398673 where: bonds (distance) C4'-P energy: -132.314 bonds (distance) P-C4' energy: -143.181 flat angles C4'-P-C4' energy: -166.998 flat angles P-C4'-P energy: -105.852 tors. eta vs tors. theta energy: -221.055 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -2297.863680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.863680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.844924 (E_RNA) where: Base-Base interactions energy: -1618.094 where: short stacking energy: -699.573 Base-Backbone interact. energy: 1.179 local terms energy: -691.930383 where: bonds (distance) C4'-P energy: -119.723 bonds (distance) P-C4' energy: -124.870 flat angles C4'-P-C4' energy: -162.127 flat angles P-C4'-P energy: -88.303 tors. eta vs tors. theta energy: -196.908 Dist. restrs. and SS energy: 10.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -2222.754188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.754188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.020219 (E_RNA) where: Base-Base interactions energy: -1520.662 where: short stacking energy: -649.159 Base-Backbone interact. energy: -2.656 local terms energy: -708.702111 where: bonds (distance) C4'-P energy: -138.205 bonds (distance) P-C4' energy: -126.856 flat angles C4'-P-C4' energy: -148.995 flat angles P-C4'-P energy: -102.735 tors. eta vs tors. theta energy: -191.911 Dist. restrs. and SS energy: 9.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -2062.056514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.056514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.070911 (E_RNA) where: Base-Base interactions energy: -1440.967 where: short stacking energy: -609.994 Base-Backbone interact. energy: 0.067 local terms energy: -634.171054 where: bonds (distance) C4'-P energy: -123.064 bonds (distance) P-C4' energy: -120.417 flat angles C4'-P-C4' energy: -139.772 flat angles P-C4'-P energy: -82.596 tors. eta vs tors. theta energy: -168.322 Dist. restrs. and SS energy: 13.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -1950.102828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.102828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.360406 (E_RNA) where: Base-Base interactions energy: -1357.955 where: short stacking energy: -588.613 Base-Backbone interact. energy: 2.708 local terms energy: -610.114128 where: bonds (distance) C4'-P energy: -126.443 bonds (distance) P-C4' energy: -116.958 flat angles C4'-P-C4' energy: -122.646 flat angles P-C4'-P energy: -87.036 tors. eta vs tors. theta energy: -157.031 Dist. restrs. and SS energy: 15.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -1911.283394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.283394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.354590 (E_RNA) where: Base-Base interactions energy: -1350.789 where: short stacking energy: -576.214 Base-Backbone interact. energy: -2.769 local terms energy: -569.796685 where: bonds (distance) C4'-P energy: -111.695 bonds (distance) P-C4' energy: -96.527 flat angles C4'-P-C4' energy: -129.599 flat angles P-C4'-P energy: -83.361 tors. eta vs tors. theta energy: -148.616 Dist. restrs. and SS energy: 12.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1680.156746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.156746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.201090 (E_RNA) where: Base-Base interactions energy: -1165.819 where: short stacking energy: -486.346 Base-Backbone interact. energy: -1.885 local terms energy: -556.496661 where: bonds (distance) C4'-P energy: -115.387 bonds (distance) P-C4' energy: -119.075 flat angles C4'-P-C4' energy: -123.567 flat angles P-C4'-P energy: -65.561 tors. eta vs tors. theta energy: -132.907 Dist. restrs. and SS energy: 44.044 (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: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2505.734470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.734470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.135996 (E_RNA) where: Base-Base interactions energy: -1741.258 where: short stacking energy: -761.884 Base-Backbone interact. energy: -2.856 local terms energy: -765.022063 where: bonds (distance) C4'-P energy: -145.091 bonds (distance) P-C4' energy: -146.611 flat angles C4'-P-C4' energy: -161.409 flat angles P-C4'-P energy: -95.637 tors. eta vs tors. theta energy: -216.274 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -2408.433241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.433241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.973998 (E_RNA) where: Base-Base interactions energy: -1665.188 where: short stacking energy: -727.509 Base-Backbone interact. energy: -2.384 local terms energy: -747.401992 where: bonds (distance) C4'-P energy: -139.707 bonds (distance) P-C4' energy: -134.926 flat angles C4'-P-C4' energy: -163.603 flat angles P-C4'-P energy: -102.874 tors. eta vs tors. theta energy: -206.292 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -2320.055928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.055928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.487604 (E_RNA) where: Base-Base interactions energy: -1618.666 where: short stacking energy: -704.842 Base-Backbone interact. energy: -2.896 local terms energy: -712.925542 where: bonds (distance) C4'-P energy: -146.225 bonds (distance) P-C4' energy: -132.012 flat angles C4'-P-C4' energy: -142.823 flat angles P-C4'-P energy: -97.227 tors. eta vs tors. theta energy: -194.638 Dist. restrs. and SS energy: 14.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -2203.232953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.232953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.478135 (E_RNA) where: Base-Base interactions energy: -1527.891 where: short stacking energy: -673.233 Base-Backbone interact. energy: -1.437 local terms energy: -683.150007 where: bonds (distance) C4'-P energy: -131.955 bonds (distance) P-C4' energy: -129.926 flat angles C4'-P-C4' energy: -135.066 flat angles P-C4'-P energy: -107.142 tors. eta vs tors. theta energy: -179.061 Dist. restrs. and SS energy: 9.245 (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: 1 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -2081.947369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.947369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.946468 (E_RNA) where: Base-Base interactions energy: -1428.542 where: short stacking energy: -637.693 Base-Backbone interact. energy: -2.914 local terms energy: -669.490113 where: bonds (distance) C4'-P energy: -126.094 bonds (distance) P-C4' energy: -131.419 flat angles C4'-P-C4' energy: -141.680 flat angles P-C4'-P energy: -92.945 tors. eta vs tors. theta energy: -177.352 Dist. restrs. and SS energy: 18.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -2028.838290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.838290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.159497 (E_RNA) where: Base-Base interactions energy: -1394.619 where: short stacking energy: -598.403 Base-Backbone interact. energy: -2.242 local terms energy: -642.298317 where: bonds (distance) C4'-P energy: -114.664 bonds (distance) P-C4' energy: -141.589 flat angles C4'-P-C4' energy: -128.468 flat angles P-C4'-P energy: -76.688 tors. eta vs tors. theta energy: -180.890 Dist. restrs. and SS energy: 10.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -1843.737298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.737298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.355512 (E_RNA) where: Base-Base interactions energy: -1290.281 where: short stacking energy: -536.538 Base-Backbone interact. energy: -1.239 local terms energy: -568.835666 where: bonds (distance) C4'-P energy: -98.854 bonds (distance) P-C4' energy: -113.769 flat angles C4'-P-C4' energy: -128.515 flat angles P-C4'-P energy: -85.199 tors. eta vs tors. theta energy: -142.498 Dist. restrs. and SS energy: 16.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1694.625218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.625218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.419019 (E_RNA) where: Base-Base interactions energy: -1189.724 where: short stacking energy: -502.758 Base-Backbone interact. energy: -2.178 local terms energy: -547.516430 where: bonds (distance) C4'-P energy: -108.320 bonds (distance) P-C4' energy: -106.083 flat angles C4'-P-C4' energy: -115.452 flat angles P-C4'-P energy: -87.861 tors. eta vs tors. theta energy: -129.801 Dist. restrs. and SS energy: 44.794 (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: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2505.886845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.886845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.719072 (E_RNA) where: Base-Base interactions energy: -1745.280 where: short stacking energy: -756.683 Base-Backbone interact. energy: -4.369 local terms energy: -759.069571 where: bonds (distance) C4'-P energy: -129.310 bonds (distance) P-C4' energy: -151.598 flat angles C4'-P-C4' energy: -163.916 flat angles P-C4'-P energy: -102.288 tors. eta vs tors. theta energy: -211.957 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -2401.071426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.071426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.176000 (E_RNA) where: Base-Base interactions energy: -1648.190 where: short stacking energy: -734.046 Base-Backbone interact. energy: -1.909 local terms energy: -755.076393 where: bonds (distance) C4'-P energy: -143.476 bonds (distance) P-C4' energy: -148.891 flat angles C4'-P-C4' energy: -154.539 flat angles P-C4'-P energy: -106.284 tors. eta vs tors. theta energy: -201.887 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -2266.202437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.202437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.679290 (E_RNA) where: Base-Base interactions energy: -1569.144 where: short stacking energy: -674.968 Base-Backbone interact. energy: -0.566 local terms energy: -704.969104 where: bonds (distance) C4'-P energy: -134.793 bonds (distance) P-C4' energy: -140.035 flat angles C4'-P-C4' energy: -152.366 flat angles P-C4'-P energy: -93.207 tors. eta vs tors. theta energy: -184.567 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -2244.640927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.640927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.329101 (E_RNA) where: Base-Base interactions energy: -1566.268 where: short stacking energy: -667.763 Base-Backbone interact. energy: -2.242 local terms energy: -687.819533 where: bonds (distance) C4'-P energy: -110.055 bonds (distance) P-C4' energy: -129.718 flat angles C4'-P-C4' energy: -159.316 flat angles P-C4'-P energy: -93.202 tors. eta vs tors. theta energy: -195.529 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: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -2119.725982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.725982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.282029 (E_RNA) where: Base-Base interactions energy: -1506.009 where: short stacking energy: -630.264 Base-Backbone interact. energy: -5.697 local terms energy: -619.575215 where: bonds (distance) C4'-P energy: -105.751 bonds (distance) P-C4' energy: -131.922 flat angles C4'-P-C4' energy: -135.893 flat angles P-C4'-P energy: -82.924 tors. eta vs tors. theta energy: -163.085 Dist. restrs. and SS energy: 11.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -1952.935626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.935626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.149310 (E_RNA) where: Base-Base interactions energy: -1373.999 where: short stacking energy: -599.654 Base-Backbone interact. energy: -0.472 local terms energy: -591.677867 where: bonds (distance) C4'-P energy: -111.407 bonds (distance) P-C4' energy: -123.207 flat angles C4'-P-C4' energy: -135.810 flat angles P-C4'-P energy: -64.972 tors. eta vs tors. theta energy: -156.283 Dist. restrs. and SS energy: 13.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -1878.108303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.108303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.671866 (E_RNA) where: Base-Base interactions energy: -1308.690 where: short stacking energy: -530.450 Base-Backbone interact. energy: -3.660 local terms energy: -587.320971 where: bonds (distance) C4'-P energy: -131.892 bonds (distance) P-C4' energy: -120.382 flat angles C4'-P-C4' energy: -117.568 flat angles P-C4'-P energy: -78.449 tors. eta vs tors. theta energy: -139.030 Dist. restrs. and SS energy: 21.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1656.528215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.528215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.581409 (E_RNA) where: Base-Base interactions energy: -1195.094 where: short stacking energy: -511.310 Base-Backbone interact. energy: 0.157 local terms energy: -514.644267 where: bonds (distance) C4'-P energy: -91.434 bonds (distance) P-C4' energy: -107.996 flat angles C4'-P-C4' energy: -138.210 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -130.434 Dist. restrs. and SS energy: 53.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2518.544464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.544464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.860704 (E_RNA) where: Base-Base interactions energy: -1743.260 where: short stacking energy: -787.072 Base-Backbone interact. energy: -3.428 local terms energy: -779.172374 where: bonds (distance) C4'-P energy: -139.680 bonds (distance) P-C4' energy: -144.513 flat angles C4'-P-C4' energy: -161.852 flat angles P-C4'-P energy: -118.492 tors. eta vs tors. theta energy: -214.635 Dist. restrs. and SS energy: 7.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -2409.141617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.141617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.517054 (E_RNA) where: Base-Base interactions energy: -1664.497 where: short stacking energy: -722.167 Base-Backbone interact. energy: -2.430 local terms energy: -746.590778 where: bonds (distance) C4'-P energy: -139.373 bonds (distance) P-C4' energy: -132.820 flat angles C4'-P-C4' energy: -167.890 flat angles P-C4'-P energy: -104.847 tors. eta vs tors. theta energy: -201.662 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -2270.925577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.925577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.505940 (E_RNA) where: Base-Base interactions energy: -1552.985 where: short stacking energy: -696.998 Base-Backbone interact. energy: -3.781 local terms energy: -720.740427 where: bonds (distance) C4'-P energy: -142.844 bonds (distance) P-C4' energy: -130.349 flat angles C4'-P-C4' energy: -145.016 flat angles P-C4'-P energy: -108.724 tors. eta vs tors. theta energy: -193.806 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -2266.436436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.436436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.634799 (E_RNA) where: Base-Base interactions energy: -1581.120 where: short stacking energy: -694.755 Base-Backbone interact. energy: -2.028 local terms energy: -694.487567 where: bonds (distance) C4'-P energy: -130.313 bonds (distance) P-C4' energy: -126.956 flat angles C4'-P-C4' energy: -150.732 flat angles P-C4'-P energy: -87.608 tors. eta vs tors. theta energy: -198.880 Dist. restrs. and SS energy: 11.198 (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: 1 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -2144.229103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.229103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.735449 (E_RNA) where: Base-Base interactions energy: -1511.209 where: short stacking energy: -623.111 Base-Backbone interact. energy: 0.974 local terms energy: -645.501137 where: bonds (distance) C4'-P energy: -113.768 bonds (distance) P-C4' energy: -130.022 flat angles C4'-P-C4' energy: -135.525 flat angles P-C4'-P energy: -97.629 tors. eta vs tors. theta energy: -168.557 Dist. restrs. and SS energy: 11.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -1962.610806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.610806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.046903 (E_RNA) where: Base-Base interactions energy: -1384.144 where: short stacking energy: -589.808 Base-Backbone interact. energy: -1.729 local terms energy: -587.173785 where: bonds (distance) C4'-P energy: -111.679 bonds (distance) P-C4' energy: -134.856 flat angles C4'-P-C4' energy: -112.715 flat angles P-C4'-P energy: -80.609 tors. eta vs tors. theta energy: -147.315 Dist. restrs. and SS energy: 10.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -1809.982220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.982220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.259826 (E_RNA) where: Base-Base interactions energy: -1251.003 where: short stacking energy: -520.972 Base-Backbone interact. energy: -2.430 local terms energy: -582.826730 where: bonds (distance) C4'-P energy: -108.931 bonds (distance) P-C4' energy: -129.730 flat angles C4'-P-C4' energy: -120.585 flat angles P-C4'-P energy: -74.623 tors. eta vs tors. theta energy: -148.956 Dist. restrs. and SS energy: 26.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1689.900965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.900965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.597805 (E_RNA) where: Base-Base interactions energy: -1159.080 where: short stacking energy: -499.121 Base-Backbone interact. energy: 2.675 local terms energy: -563.193008 where: bonds (distance) C4'-P energy: -118.478 bonds (distance) P-C4' energy: -118.007 flat angles C4'-P-C4' energy: -113.053 flat angles P-C4'-P energy: -72.824 tors. eta vs tors. theta energy: -140.831 Dist. restrs. and SS energy: 29.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2503.269586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.269586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.643180 (E_RNA) where: Base-Base interactions energy: -1726.831 where: short stacking energy: -748.407 Base-Backbone interact. energy: 0.681 local terms energy: -781.493725 where: bonds (distance) C4'-P energy: -142.796 bonds (distance) P-C4' energy: -146.760 flat angles C4'-P-C4' energy: -170.112 flat angles P-C4'-P energy: -112.017 tors. eta vs tors. theta energy: -209.809 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: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -2424.690145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.690145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.883696 (E_RNA) where: Base-Base interactions energy: -1666.005 where: short stacking energy: -732.663 Base-Backbone interact. energy: -3.471 local terms energy: -760.407430 where: bonds (distance) C4'-P energy: -148.832 bonds (distance) P-C4' energy: -137.223 flat angles C4'-P-C4' energy: -165.328 flat angles P-C4'-P energy: -101.931 tors. eta vs tors. theta energy: -207.093 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: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -2278.081215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.081215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.045238 (E_RNA) where: Base-Base interactions energy: -1575.128 where: short stacking energy: -689.540 Base-Backbone interact. energy: -2.665 local terms energy: -704.252362 where: bonds (distance) C4'-P energy: -126.781 bonds (distance) P-C4' energy: -140.837 flat angles C4'-P-C4' energy: -153.285 flat angles P-C4'-P energy: -92.773 tors. eta vs tors. theta energy: -190.577 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -2290.148132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.148132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.401041 (E_RNA) where: Base-Base interactions energy: -1598.684 where: short stacking energy: -679.869 Base-Backbone interact. energy: -2.174 local terms energy: -697.543049 where: bonds (distance) C4'-P energy: -137.986 bonds (distance) P-C4' energy: -116.339 flat angles C4'-P-C4' energy: -153.501 flat angles P-C4'-P energy: -98.005 tors. eta vs tors. theta energy: -191.711 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: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -2144.511958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.511958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.899718 (E_RNA) where: Base-Base interactions energy: -1520.213 where: short stacking energy: -644.492 Base-Backbone interact. energy: -2.748 local terms energy: -637.938749 where: bonds (distance) C4'-P energy: -114.867 bonds (distance) P-C4' energy: -132.558 flat angles C4'-P-C4' energy: -128.009 flat angles P-C4'-P energy: -85.120 tors. eta vs tors. theta energy: -177.384 Dist. restrs. and SS energy: 16.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -1949.141902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.141902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.281481 (E_RNA) where: Base-Base interactions energy: -1352.848 where: short stacking energy: -567.861 Base-Backbone interact. energy: -2.214 local terms energy: -607.219372 where: bonds (distance) C4'-P energy: -119.097 bonds (distance) P-C4' energy: -123.053 flat angles C4'-P-C4' energy: -132.397 flat angles P-C4'-P energy: -84.118 tors. eta vs tors. theta energy: -148.554 Dist. restrs. and SS energy: 13.140 (S_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: 314 Temperature: 1.285714 Total energy: -1858.384908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.384908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.634467 (E_RNA) where: Base-Base interactions energy: -1314.700 where: short stacking energy: -564.397 Base-Backbone interact. energy: 1.361 local terms energy: -564.295008 where: bonds (distance) C4'-P energy: -128.538 bonds (distance) P-C4' energy: -108.413 flat angles C4'-P-C4' energy: -96.899 flat angles P-C4'-P energy: -74.856 tors. eta vs tors. theta energy: -155.589 Dist. restrs. and SS energy: 19.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1688.513932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.513932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.565864 (E_RNA) where: Base-Base interactions energy: -1199.223 where: short stacking energy: -509.618 Base-Backbone interact. energy: -1.804 local terms energy: -523.539262 where: bonds (distance) C4'-P energy: -99.421 bonds (distance) P-C4' energy: -110.518 flat angles C4'-P-C4' energy: -112.309 flat angles P-C4'-P energy: -56.719 tors. eta vs tors. theta energy: -144.573 Dist. restrs. and SS energy: 36.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2499.890968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.890968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.755030 (E_RNA) where: Base-Base interactions energy: -1719.454 where: short stacking energy: -733.904 Base-Backbone interact. energy: -0.966 local terms energy: -783.335315 where: bonds (distance) C4'-P energy: -144.997 bonds (distance) P-C4' energy: -155.894 flat angles C4'-P-C4' energy: -161.115 flat angles P-C4'-P energy: -112.249 tors. eta vs tors. theta energy: -209.082 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: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -2442.783874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.783874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.773414 (E_RNA) where: Base-Base interactions energy: -1682.158 where: short stacking energy: -745.757 Base-Backbone interact. energy: -0.859 local terms energy: -764.756250 where: bonds (distance) C4'-P energy: -136.019 bonds (distance) P-C4' energy: -143.004 flat angles C4'-P-C4' energy: -165.699 flat angles P-C4'-P energy: -111.365 tors. eta vs tors. theta energy: -208.670 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -2337.453607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.453607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.917806 (E_RNA) where: Base-Base interactions energy: -1603.145 where: short stacking energy: -692.220 Base-Backbone interact. energy: -4.170 local terms energy: -736.602771 where: bonds (distance) C4'-P energy: -130.972 bonds (distance) P-C4' energy: -133.058 flat angles C4'-P-C4' energy: -159.243 flat angles P-C4'-P energy: -109.086 tors. eta vs tors. theta energy: -204.243 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -2257.123927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.123927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.789124 (E_RNA) where: Base-Base interactions energy: -1570.997 where: short stacking energy: -666.237 Base-Backbone interact. energy: -4.379 local terms energy: -694.412777 where: bonds (distance) C4'-P energy: -113.712 bonds (distance) P-C4' energy: -141.736 flat angles C4'-P-C4' energy: -152.813 flat angles P-C4'-P energy: -99.961 tors. eta vs tors. theta energy: -186.189 Dist. restrs. and SS energy: 12.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -2152.624928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.624928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.726553 (E_RNA) where: Base-Base interactions energy: -1506.573 where: short stacking energy: -634.285 Base-Backbone interact. energy: -1.353 local terms energy: -655.800487 where: bonds (distance) C4'-P energy: -126.859 bonds (distance) P-C4' energy: -126.991 flat angles C4'-P-C4' energy: -134.850 flat angles P-C4'-P energy: -89.889 tors. eta vs tors. theta energy: -177.211 Dist. restrs. and SS energy: 11.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -1984.901562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.901562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.518854 (E_RNA) where: Base-Base interactions energy: -1370.914 where: short stacking energy: -612.600 Base-Backbone interact. energy: -3.454 local terms energy: -622.150619 where: bonds (distance) C4'-P energy: -121.804 bonds (distance) P-C4' energy: -120.944 flat angles C4'-P-C4' energy: -143.879 flat angles P-C4'-P energy: -78.579 tors. eta vs tors. theta energy: -156.943 Dist. restrs. and SS energy: 11.617 (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: 8 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -1855.063212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.063212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.837085 (E_RNA) where: Base-Base interactions energy: -1290.066 where: short stacking energy: -548.960 Base-Backbone interact. energy: -1.243 local terms energy: -580.528343 where: bonds (distance) C4'-P energy: -109.918 bonds (distance) P-C4' energy: -98.921 flat angles C4'-P-C4' energy: -132.251 flat angles P-C4'-P energy: -90.711 tors. eta vs tors. theta energy: -148.728 Dist. restrs. and SS energy: 16.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1677.650277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.650277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.589968 (E_RNA) where: Base-Base interactions energy: -1162.716 where: short stacking energy: -498.839 Base-Backbone interact. energy: 0.988 local terms energy: -555.862652 where: bonds (distance) C4'-P energy: -116.370 bonds (distance) P-C4' energy: -133.305 flat angles C4'-P-C4' energy: -101.862 flat angles P-C4'-P energy: -67.487 tors. eta vs tors. theta energy: -136.839 Dist. restrs. and SS energy: 39.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2494.507516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.507516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.937962 (E_RNA) where: Base-Base interactions energy: -1733.517 where: short stacking energy: -738.653 Base-Backbone interact. energy: -3.070 local terms energy: -762.351876 where: bonds (distance) C4'-P energy: -157.460 bonds (distance) P-C4' energy: -142.099 flat angles C4'-P-C4' energy: -163.103 flat angles P-C4'-P energy: -98.172 tors. eta vs tors. theta energy: -201.519 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -2435.028852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.028852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.601618 (E_RNA) where: Base-Base interactions energy: -1709.994 where: short stacking energy: -765.832 Base-Backbone interact. energy: 0.361 local terms energy: -728.968657 where: bonds (distance) C4'-P energy: -148.056 bonds (distance) P-C4' energy: -124.422 flat angles C4'-P-C4' energy: -152.311 flat angles P-C4'-P energy: -93.923 tors. eta vs tors. theta energy: -210.256 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: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -2286.430440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.430440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.181851 (E_RNA) where: Base-Base interactions energy: -1595.509 where: short stacking energy: -707.976 Base-Backbone interact. energy: -1.625 local terms energy: -696.048270 where: bonds (distance) C4'-P energy: -114.614 bonds (distance) P-C4' energy: -142.362 flat angles C4'-P-C4' energy: -153.835 flat angles P-C4'-P energy: -88.686 tors. eta vs tors. theta energy: -196.551 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: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -2258.515868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.515868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.361276 (E_RNA) where: Base-Base interactions energy: -1569.507 where: short stacking energy: -680.015 Base-Backbone interact. energy: -0.283 local terms energy: -698.571132 where: bonds (distance) C4'-P energy: -130.814 bonds (distance) P-C4' energy: -129.181 flat angles C4'-P-C4' energy: -156.696 flat angles P-C4'-P energy: -93.991 tors. eta vs tors. theta energy: -187.889 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: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -2103.981842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.981842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.395404 (E_RNA) where: Base-Base interactions energy: -1450.464 where: short stacking energy: -611.629 Base-Backbone interact. energy: -3.893 local terms energy: -668.038652 where: bonds (distance) C4'-P energy: -126.362 bonds (distance) P-C4' energy: -120.781 flat angles C4'-P-C4' energy: -143.141 flat angles P-C4'-P energy: -100.404 tors. eta vs tors. theta energy: -177.351 Dist. restrs. and SS energy: 18.414 (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: 316 Temperature: 1.221429 Total energy: -2043.890610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.890610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.005467 (E_RNA) where: Base-Base interactions energy: -1424.430 where: short stacking energy: -597.322 Base-Backbone interact. energy: -0.218 local terms energy: -628.357401 where: bonds (distance) C4'-P energy: -111.503 bonds (distance) P-C4' energy: -140.277 flat angles C4'-P-C4' energy: -124.310 flat angles P-C4'-P energy: -92.479 tors. eta vs tors. theta energy: -159.790 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: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -1804.284068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.284068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.165590 (E_RNA) where: Base-Base interactions energy: -1213.428 where: short stacking energy: -523.952 Base-Backbone interact. energy: 3.687 local terms energy: -619.424876 where: bonds (distance) C4'-P energy: -122.429 bonds (distance) P-C4' energy: -129.585 flat angles C4'-P-C4' energy: -137.396 flat angles P-C4'-P energy: -94.736 tors. eta vs tors. theta energy: -135.279 Dist. restrs. and SS energy: 24.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1828.133386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.133386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.886113 (E_RNA) where: Base-Base interactions energy: -1282.377 where: short stacking energy: -560.545 Base-Backbone interact. energy: -3.375 local terms energy: -563.134137 where: bonds (distance) C4'-P energy: -104.863 bonds (distance) P-C4' energy: -97.644 flat angles C4'-P-C4' energy: -121.644 flat angles P-C4'-P energy: -76.632 tors. eta vs tors. theta energy: -162.351 Dist. restrs. and SS energy: 20.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2501.259488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.259488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.494592 (E_RNA) where: Base-Base interactions energy: -1745.847 where: short stacking energy: -755.830 Base-Backbone interact. energy: 3.034 local terms energy: -761.681298 where: bonds (distance) C4'-P energy: -135.087 bonds (distance) P-C4' energy: -140.763 flat angles C4'-P-C4' energy: -157.936 flat angles P-C4'-P energy: -108.203 tors. eta vs tors. theta energy: -219.691 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: 7 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -2412.713719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.713719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.853186 (E_RNA) where: Base-Base interactions energy: -1631.758 where: short stacking energy: -718.139 Base-Backbone interact. energy: -2.895 local terms energy: -785.199696 where: bonds (distance) C4'-P energy: -141.643 bonds (distance) P-C4' energy: -158.627 flat angles C4'-P-C4' energy: -170.300 flat angles P-C4'-P energy: -105.786 tors. eta vs tors. theta energy: -208.845 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -2249.572374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.572374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.341664 (E_RNA) where: Base-Base interactions energy: -1558.500 where: short stacking energy: -703.005 Base-Backbone interact. energy: -4.197 local terms energy: -698.644213 where: bonds (distance) C4'-P energy: -141.224 bonds (distance) P-C4' energy: -123.312 flat angles C4'-P-C4' energy: -141.508 flat angles P-C4'-P energy: -100.277 tors. eta vs tors. theta energy: -192.323 Dist. restrs. and SS energy: 11.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -2249.375841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.375841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.224381 (E_RNA) where: Base-Base interactions energy: -1557.941 where: short stacking energy: -663.539 Base-Backbone interact. energy: 0.833 local terms energy: -703.116179 where: bonds (distance) C4'-P energy: -137.012 bonds (distance) P-C4' energy: -128.617 flat angles C4'-P-C4' energy: -154.509 flat angles P-C4'-P energy: -94.119 tors. eta vs tors. theta energy: -188.859 Dist. restrs. and SS energy: 10.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -2111.444731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.444731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.781595 (E_RNA) where: Base-Base interactions energy: -1507.880 where: short stacking energy: -632.426 Base-Backbone interact. energy: -3.107 local terms energy: -610.794027 where: bonds (distance) C4'-P energy: -116.555 bonds (distance) P-C4' energy: -104.074 flat angles C4'-P-C4' energy: -137.551 flat angles P-C4'-P energy: -79.077 tors. eta vs tors. theta energy: -173.538 Dist. restrs. and SS energy: 10.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -2005.023148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.023148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.083477 (E_RNA) where: Base-Base interactions energy: -1395.996 where: short stacking energy: -590.817 Base-Backbone interact. energy: -1.818 local terms energy: -619.269675 where: bonds (distance) C4'-P energy: -108.719 bonds (distance) P-C4' energy: -118.105 flat angles C4'-P-C4' energy: -125.927 flat angles P-C4'-P energy: -97.619 tors. eta vs tors. theta energy: -168.899 Dist. restrs. and SS energy: 12.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -1934.823257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.823257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.677923 (E_RNA) where: Base-Base interactions energy: -1337.790 where: short stacking energy: -574.237 Base-Backbone interact. energy: -1.479 local terms energy: -615.409101 where: bonds (distance) C4'-P energy: -123.034 bonds (distance) P-C4' energy: -127.265 flat angles C4'-P-C4' energy: -127.297 flat angles P-C4'-P energy: -78.421 tors. eta vs tors. theta energy: -159.392 Dist. restrs. and SS energy: 19.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1789.352803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.352803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.409316 (E_RNA) where: Base-Base interactions energy: -1258.915 where: short stacking energy: -538.477 Base-Backbone interact. energy: 3.660 local terms energy: -563.154853 where: bonds (distance) C4'-P energy: -97.061 bonds (distance) P-C4' energy: -108.059 flat angles C4'-P-C4' energy: -126.238 flat angles P-C4'-P energy: -72.350 tors. eta vs tors. theta energy: -159.448 Dist. restrs. and SS energy: 29.057 (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: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2540.261722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.261722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.193878 (E_RNA) where: Base-Base interactions energy: -1758.997 where: short stacking energy: -763.938 Base-Backbone interact. energy: -3.320 local terms energy: -780.877503 where: bonds (distance) C4'-P energy: -143.150 bonds (distance) P-C4' energy: -143.838 flat angles C4'-P-C4' energy: -165.712 flat angles P-C4'-P energy: -111.101 tors. eta vs tors. theta energy: -217.077 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: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -2431.043674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.043674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.963798 (E_RNA) where: Base-Base interactions energy: -1656.399 where: short stacking energy: -732.126 Base-Backbone interact. energy: -0.192 local terms energy: -778.372274 where: bonds (distance) C4'-P energy: -159.338 bonds (distance) P-C4' energy: -140.197 flat angles C4'-P-C4' energy: -157.849 flat angles P-C4'-P energy: -113.295 tors. eta vs tors. theta energy: -207.693 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -2305.014843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.014843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.811297 (E_RNA) where: Base-Base interactions energy: -1603.753 where: short stacking energy: -697.519 Base-Backbone interact. energy: -1.464 local terms energy: -710.594306 where: bonds (distance) C4'-P energy: -133.783 bonds (distance) P-C4' energy: -132.858 flat angles C4'-P-C4' energy: -152.682 flat angles P-C4'-P energy: -97.023 tors. eta vs tors. theta energy: -194.247 Dist. restrs. and SS energy: 10.796 (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: 318 Temperature: 1.092857 Total energy: -2215.487637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.487637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.303086 (E_RNA) where: Base-Base interactions energy: -1534.338 where: short stacking energy: -670.426 Base-Backbone interact. energy: -4.201 local terms energy: -688.763866 where: bonds (distance) C4'-P energy: -140.251 bonds (distance) P-C4' energy: -131.542 flat angles C4'-P-C4' energy: -147.705 flat angles P-C4'-P energy: -84.958 tors. eta vs tors. theta energy: -184.307 Dist. restrs. and SS energy: 11.815 (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: 318 Temperature: 1.157143 Total energy: -2101.827476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.827476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.284160 (E_RNA) where: Base-Base interactions energy: -1478.763 where: short stacking energy: -624.395 Base-Backbone interact. energy: 0.863 local terms energy: -639.383885 where: bonds (distance) C4'-P energy: -119.951 bonds (distance) P-C4' energy: -135.322 flat angles C4'-P-C4' energy: -122.013 flat angles P-C4'-P energy: -96.767 tors. eta vs tors. theta energy: -165.331 Dist. restrs. and SS energy: 15.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -1959.904134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.904134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.002876 (E_RNA) where: Base-Base interactions energy: -1386.510 where: short stacking energy: -567.181 Base-Backbone interact. energy: 1.038 local terms energy: -583.530476 where: bonds (distance) C4'-P energy: -115.955 bonds (distance) P-C4' energy: -109.743 flat angles C4'-P-C4' energy: -130.725 flat angles P-C4'-P energy: -68.477 tors. eta vs tors. theta energy: -158.630 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -1894.484240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.484240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.551705 (E_RNA) where: Base-Base interactions energy: -1326.579 where: short stacking energy: -579.666 Base-Backbone interact. energy: -0.990 local terms energy: -583.982112 where: bonds (distance) C4'-P energy: -113.674 bonds (distance) P-C4' energy: -108.987 flat angles C4'-P-C4' energy: -127.974 flat angles P-C4'-P energy: -84.542 tors. eta vs tors. theta energy: -148.805 Dist. restrs. and SS energy: 17.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1792.979646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.979646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.500579 (E_RNA) where: Base-Base interactions energy: -1255.409 where: short stacking energy: -521.976 Base-Backbone interact. energy: 5.066 local terms energy: -563.156941 where: bonds (distance) C4'-P energy: -113.450 bonds (distance) P-C4' energy: -110.705 flat angles C4'-P-C4' energy: -123.220 flat angles P-C4'-P energy: -54.032 tors. eta vs tors. theta energy: -161.750 Dist. restrs. and SS energy: 20.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2494.056272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.056272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.709757 (E_RNA) where: Base-Base interactions energy: -1740.371 where: short stacking energy: -770.202 Base-Backbone interact. energy: -0.269 local terms energy: -758.068878 where: bonds (distance) C4'-P energy: -132.497 bonds (distance) P-C4' energy: -145.892 flat angles C4'-P-C4' energy: -158.743 flat angles P-C4'-P energy: -114.531 tors. eta vs tors. theta energy: -206.405 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -2507.549337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.549337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.136266 (E_RNA) where: Base-Base interactions energy: -1709.324 where: short stacking energy: -755.998 Base-Backbone interact. energy: -1.762 local terms energy: -801.050443 where: bonds (distance) C4'-P energy: -145.070 bonds (distance) P-C4' energy: -152.478 flat angles C4'-P-C4' energy: -169.572 flat angles P-C4'-P energy: -115.893 tors. eta vs tors. theta energy: -218.037 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -2301.614995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.614995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.822829 (E_RNA) where: Base-Base interactions energy: -1594.186 where: short stacking energy: -683.439 Base-Backbone interact. energy: -2.294 local terms energy: -716.342426 where: bonds (distance) C4'-P energy: -133.638 bonds (distance) P-C4' energy: -136.938 flat angles C4'-P-C4' energy: -150.127 flat angles P-C4'-P energy: -94.061 tors. eta vs tors. theta energy: -201.578 Dist. restrs. and SS energy: 11.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -2178.380940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.380940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.765364 (E_RNA) where: Base-Base interactions energy: -1539.849 where: short stacking energy: -681.749 Base-Backbone interact. energy: 2.484 local terms energy: -655.400268 where: bonds (distance) C4'-P energy: -125.075 bonds (distance) P-C4' energy: -122.951 flat angles C4'-P-C4' energy: -144.677 flat angles P-C4'-P energy: -89.198 tors. eta vs tors. theta energy: -173.499 Dist. restrs. and SS energy: 14.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -2161.910127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.910127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.740818 (E_RNA) where: Base-Base interactions energy: -1516.652 where: short stacking energy: -662.919 Base-Backbone interact. energy: 3.581 local terms energy: -657.669708 where: bonds (distance) C4'-P energy: -127.913 bonds (distance) P-C4' energy: -124.290 flat angles C4'-P-C4' energy: -132.849 flat angles P-C4'-P energy: -97.431 tors. eta vs tors. theta energy: -175.187 Dist. restrs. and SS energy: 8.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -2002.752835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.752835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.423622 (E_RNA) where: Base-Base interactions energy: -1381.110 where: short stacking energy: -608.168 Base-Backbone interact. energy: -0.539 local terms energy: -634.774073 where: bonds (distance) C4'-P energy: -119.234 bonds (distance) P-C4' energy: -105.947 flat angles C4'-P-C4' energy: -147.972 flat angles P-C4'-P energy: -96.899 tors. eta vs tors. theta energy: -164.722 Dist. restrs. and SS energy: 13.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -1862.373585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.373585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.159144 (E_RNA) where: Base-Base interactions energy: -1283.905 where: short stacking energy: -520.526 Base-Backbone interact. energy: -1.029 local terms energy: -592.225845 where: bonds (distance) C4'-P energy: -101.870 bonds (distance) P-C4' energy: -127.485 flat angles C4'-P-C4' energy: -120.986 flat angles P-C4'-P energy: -99.338 tors. eta vs tors. theta energy: -142.547 Dist. restrs. and SS energy: 14.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1769.297235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.297235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.323027 (E_RNA) where: Base-Base interactions energy: -1300.347 where: short stacking energy: -516.887 Base-Backbone interact. energy: -0.774 local terms energy: -494.201959 where: bonds (distance) C4'-P energy: -98.642 bonds (distance) P-C4' energy: -103.286 flat angles C4'-P-C4' energy: -113.638 flat angles P-C4'-P energy: -53.811 tors. eta vs tors. theta energy: -124.825 Dist. restrs. and SS energy: 26.026 (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: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2540.838610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.838610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.793183 (E_RNA) where: Base-Base interactions energy: -1739.993 where: short stacking energy: -767.440 Base-Backbone interact. energy: -3.466 local terms energy: -802.334477 where: bonds (distance) C4'-P energy: -150.352 bonds (distance) P-C4' energy: -145.981 flat angles C4'-P-C4' energy: -174.353 flat angles P-C4'-P energy: -115.089 tors. eta vs tors. theta energy: -216.559 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -2425.643664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.643664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.618365 (E_RNA) where: Base-Base interactions energy: -1672.122 where: short stacking energy: -745.847 Base-Backbone interact. energy: -2.467 local terms energy: -756.029520 where: bonds (distance) C4'-P energy: -137.983 bonds (distance) P-C4' energy: -147.315 flat angles C4'-P-C4' energy: -165.729 flat angles P-C4'-P energy: -100.707 tors. eta vs tors. theta energy: -204.295 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: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -2286.961009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.961009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.362261 (E_RNA) where: Base-Base interactions energy: -1566.065 where: short stacking energy: -688.975 Base-Backbone interact. energy: -2.988 local terms energy: -726.309364 where: bonds (distance) C4'-P energy: -145.975 bonds (distance) P-C4' energy: -139.241 flat angles C4'-P-C4' energy: -154.338 flat angles P-C4'-P energy: -97.320 tors. eta vs tors. theta energy: -189.435 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -2197.805721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.805721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.490651 (E_RNA) where: Base-Base interactions energy: -1543.218 where: short stacking energy: -648.136 Base-Backbone interact. energy: -1.294 local terms energy: -662.978553 where: bonds (distance) C4'-P energy: -120.937 bonds (distance) P-C4' energy: -139.741 flat angles C4'-P-C4' energy: -139.424 flat angles P-C4'-P energy: -94.126 tors. eta vs tors. theta energy: -168.751 Dist. restrs. and SS energy: 9.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -2123.244308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.244308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.705486 (E_RNA) where: Base-Base interactions energy: -1466.540 where: short stacking energy: -644.342 Base-Backbone interact. energy: -2.928 local terms energy: -668.236841 where: bonds (distance) C4'-P energy: -117.750 bonds (distance) P-C4' energy: -121.542 flat angles C4'-P-C4' energy: -151.830 flat angles P-C4'-P energy: -95.474 tors. eta vs tors. theta energy: -181.640 Dist. restrs. and SS energy: 14.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -1971.360598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.360598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.681311 (E_RNA) where: Base-Base interactions energy: -1375.858 where: short stacking energy: -588.201 Base-Backbone interact. energy: 0.719 local terms energy: -607.542269 where: bonds (distance) C4'-P energy: -104.913 bonds (distance) P-C4' energy: -104.616 flat angles C4'-P-C4' energy: -141.097 flat angles P-C4'-P energy: -92.197 tors. eta vs tors. theta energy: -164.720 Dist. restrs. and SS energy: 11.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -1860.730489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.730489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.246747 (E_RNA) where: Base-Base interactions energy: -1285.021 where: short stacking energy: -542.464 Base-Backbone interact. energy: -3.538 local terms energy: -590.687687 where: bonds (distance) C4'-P energy: -121.392 bonds (distance) P-C4' energy: -121.780 flat angles C4'-P-C4' energy: -124.861 flat angles P-C4'-P energy: -75.267 tors. eta vs tors. theta energy: -147.387 Dist. restrs. and SS energy: 18.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1788.047831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.047831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.167799 (E_RNA) where: Base-Base interactions energy: -1284.135 where: short stacking energy: -527.704 Base-Backbone interact. energy: -2.645 local terms energy: -524.387082 where: bonds (distance) C4'-P energy: -95.166 bonds (distance) P-C4' energy: -122.691 flat angles C4'-P-C4' energy: -109.887 flat angles P-C4'-P energy: -57.249 tors. eta vs tors. theta energy: -139.393 Dist. restrs. and SS energy: 23.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2551.876270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.876270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.085085 (E_RNA) where: Base-Base interactions energy: -1760.288 where: short stacking energy: -765.384 Base-Backbone interact. energy: -2.338 local terms energy: -795.458306 where: bonds (distance) C4'-P energy: -140.437 bonds (distance) P-C4' energy: -152.217 flat angles C4'-P-C4' energy: -166.137 flat angles P-C4'-P energy: -117.790 tors. eta vs tors. theta energy: -218.877 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: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -2401.236798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.236798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.617909 (E_RNA) where: Base-Base interactions energy: -1674.623 where: short stacking energy: -738.470 Base-Backbone interact. energy: -2.193 local terms energy: -728.802591 where: bonds (distance) C4'-P energy: -137.935 bonds (distance) P-C4' energy: -127.095 flat angles C4'-P-C4' energy: -177.077 flat angles P-C4'-P energy: -92.156 tors. eta vs tors. theta energy: -194.539 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: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -2310.061292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.061292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.479876 (E_RNA) where: Base-Base interactions energy: -1582.041 where: short stacking energy: -685.318 Base-Backbone interact. energy: -2.686 local terms energy: -735.752780 where: bonds (distance) C4'-P energy: -137.762 bonds (distance) P-C4' energy: -142.040 flat angles C4'-P-C4' energy: -159.067 flat angles P-C4'-P energy: -90.921 tors. eta vs tors. theta energy: -205.964 Dist. restrs. and SS energy: 10.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -2193.409941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.409941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.160774 (E_RNA) where: Base-Base interactions energy: -1521.020 where: short stacking energy: -642.468 Base-Backbone interact. energy: -1.498 local terms energy: -681.642901 where: bonds (distance) C4'-P energy: -135.415 bonds (distance) P-C4' energy: -128.141 flat angles C4'-P-C4' energy: -139.433 flat angles P-C4'-P energy: -93.584 tors. eta vs tors. theta energy: -185.071 Dist. restrs. and SS energy: 10.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -2142.422784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.422784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.258471 (E_RNA) where: Base-Base interactions energy: -1477.875 where: short stacking energy: -637.557 Base-Backbone interact. energy: -1.084 local terms energy: -671.298910 where: bonds (distance) C4'-P energy: -129.636 bonds (distance) P-C4' energy: -126.645 flat angles C4'-P-C4' energy: -143.308 flat angles P-C4'-P energy: -92.307 tors. eta vs tors. theta energy: -179.403 Dist. restrs. and SS energy: 7.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -1953.608757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.608757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.447705 (E_RNA) where: Base-Base interactions energy: -1340.662 where: short stacking energy: -584.053 Base-Backbone interact. energy: -1.981 local terms energy: -623.805092 where: bonds (distance) C4'-P energy: -129.006 bonds (distance) P-C4' energy: -131.474 flat angles C4'-P-C4' energy: -123.354 flat angles P-C4'-P energy: -77.724 tors. eta vs tors. theta energy: -162.247 Dist. restrs. and SS energy: 12.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -1888.239225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.239225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.709068 (E_RNA) where: Base-Base interactions energy: -1303.035 where: short stacking energy: -534.921 Base-Backbone interact. energy: -3.382 local terms energy: -605.291734 where: bonds (distance) C4'-P energy: -99.442 bonds (distance) P-C4' energy: -123.165 flat angles C4'-P-C4' energy: -139.800 flat angles P-C4'-P energy: -88.686 tors. eta vs tors. theta energy: -154.200 Dist. restrs. and SS energy: 23.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1778.067657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.067657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.020235 (E_RNA) where: Base-Base interactions energy: -1226.138 where: short stacking energy: -547.177 Base-Backbone interact. energy: 1.662 local terms energy: -587.544357 where: bonds (distance) C4'-P energy: -124.215 bonds (distance) P-C4' energy: -118.039 flat angles C4'-P-C4' energy: -129.231 flat angles P-C4'-P energy: -72.461 tors. eta vs tors. theta energy: -143.598 Dist. restrs. and SS energy: 33.953 (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: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2552.374324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.374324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.876799 (E_RNA) where: Base-Base interactions energy: -1763.444 where: short stacking energy: -774.381 Base-Backbone interact. energy: -2.934 local terms energy: -790.498208 where: bonds (distance) C4'-P energy: -149.430 bonds (distance) P-C4' energy: -152.194 flat angles C4'-P-C4' energy: -165.570 flat angles P-C4'-P energy: -106.307 tors. eta vs tors. theta energy: -216.997 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -2410.122369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.122369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.276851 (E_RNA) where: Base-Base interactions energy: -1675.495 where: short stacking energy: -750.003 Base-Backbone interact. energy: -2.794 local terms energy: -736.987819 where: bonds (distance) C4'-P energy: -125.405 bonds (distance) P-C4' energy: -144.251 flat angles C4'-P-C4' energy: -157.937 flat angles P-C4'-P energy: -103.050 tors. eta vs tors. theta energy: -206.346 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: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -2333.944437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.944437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.424024 (E_RNA) where: Base-Base interactions energy: -1641.994 where: short stacking energy: -704.090 Base-Backbone interact. energy: -6.284 local terms energy: -697.146133 where: bonds (distance) C4'-P energy: -121.976 bonds (distance) P-C4' energy: -136.065 flat angles C4'-P-C4' energy: -150.219 flat angles P-C4'-P energy: -96.436 tors. eta vs tors. theta energy: -192.450 Dist. restrs. and SS energy: 11.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -2269.014974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.014974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.107539 (E_RNA) where: Base-Base interactions energy: -1551.931 where: short stacking energy: -702.625 Base-Backbone interact. energy: -3.113 local terms energy: -724.063810 where: bonds (distance) C4'-P energy: -141.703 bonds (distance) P-C4' energy: -143.270 flat angles C4'-P-C4' energy: -147.913 flat angles P-C4'-P energy: -82.972 tors. eta vs tors. theta energy: -208.205 Dist. restrs. and SS energy: 10.093 (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: 4 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -2151.129603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.129603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.854734 (E_RNA) where: Base-Base interactions energy: -1496.003 where: short stacking energy: -633.219 Base-Backbone interact. energy: -1.044 local terms energy: -661.808312 where: bonds (distance) C4'-P energy: -131.003 bonds (distance) P-C4' energy: -115.824 flat angles C4'-P-C4' energy: -144.357 flat angles P-C4'-P energy: -93.507 tors. eta vs tors. theta energy: -177.117 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -2025.497042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.497042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.968811 (E_RNA) where: Base-Base interactions energy: -1431.475 where: short stacking energy: -622.291 Base-Backbone interact. energy: -3.080 local terms energy: -604.413686 where: bonds (distance) C4'-P energy: -121.255 bonds (distance) P-C4' energy: -101.765 flat angles C4'-P-C4' energy: -131.441 flat angles P-C4'-P energy: -82.966 tors. eta vs tors. theta energy: -166.987 Dist. restrs. and SS energy: 13.472 (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: 8 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -1838.153600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.153600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.121428 (E_RNA) where: Base-Base interactions energy: -1278.510 where: short stacking energy: -524.130 Base-Backbone interact. energy: -0.022 local terms energy: -583.589682 where: bonds (distance) C4'-P energy: -121.817 bonds (distance) P-C4' energy: -101.553 flat angles C4'-P-C4' energy: -129.108 flat angles P-C4'-P energy: -89.391 tors. eta vs tors. theta energy: -141.721 Dist. restrs. and SS energy: 23.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1745.291948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.291948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.424736 (E_RNA) where: Base-Base interactions energy: -1219.419 where: short stacking energy: -510.823 Base-Backbone interact. energy: 2.780 local terms energy: -553.784935 where: bonds (distance) C4'-P energy: -97.523 bonds (distance) P-C4' energy: -115.505 flat angles C4'-P-C4' energy: -118.678 flat angles P-C4'-P energy: -77.936 tors. eta vs tors. theta energy: -144.142 Dist. restrs. and SS energy: 25.133 (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: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2536.737665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.737665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.518268 (E_RNA) where: Base-Base interactions energy: -1768.789 where: short stacking energy: -774.922 Base-Backbone interact. energy: -2.667 local terms energy: -769.062174 where: bonds (distance) C4'-P energy: -144.476 bonds (distance) P-C4' energy: -146.063 flat angles C4'-P-C4' energy: -163.730 flat angles P-C4'-P energy: -100.488 tors. eta vs tors. theta energy: -214.305 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -2448.556089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.556089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.331318 (E_RNA) where: Base-Base interactions energy: -1714.085 where: short stacking energy: -758.220 Base-Backbone interact. energy: -1.932 local terms energy: -736.314159 where: bonds (distance) C4'-P energy: -143.938 bonds (distance) P-C4' energy: -127.558 flat angles C4'-P-C4' energy: -150.971 flat angles P-C4'-P energy: -105.381 tors. eta vs tors. theta energy: -208.467 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -2307.092274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.092274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.800548 (E_RNA) where: Base-Base interactions energy: -1603.207 where: short stacking energy: -692.473 Base-Backbone interact. energy: -5.833 local terms energy: -705.760213 where: bonds (distance) C4'-P energy: -123.101 bonds (distance) P-C4' energy: -141.506 flat angles C4'-P-C4' energy: -146.737 flat angles P-C4'-P energy: -106.549 tors. eta vs tors. theta energy: -187.867 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -2233.562748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.562748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.890361 (E_RNA) where: Base-Base interactions energy: -1552.068 where: short stacking energy: -691.326 Base-Backbone interact. energy: 0.863 local terms energy: -694.685824 where: bonds (distance) C4'-P energy: -138.449 bonds (distance) P-C4' energy: -123.715 flat angles C4'-P-C4' energy: -143.078 flat angles P-C4'-P energy: -100.416 tors. eta vs tors. theta energy: -189.028 Dist. restrs. and SS energy: 12.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -2157.068207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.068207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.153219 (E_RNA) where: Base-Base interactions energy: -1501.457 where: short stacking energy: -644.255 Base-Backbone interact. energy: -2.726 local terms energy: -662.970457 where: bonds (distance) C4'-P energy: -127.576 bonds (distance) P-C4' energy: -119.490 flat angles C4'-P-C4' energy: -147.090 flat angles P-C4'-P energy: -92.875 tors. eta vs tors. theta energy: -175.940 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -2035.779185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.779185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.257162 (E_RNA) where: Base-Base interactions energy: -1427.680 where: short stacking energy: -605.638 Base-Backbone interact. energy: -0.166 local terms energy: -617.411500 where: bonds (distance) C4'-P energy: -110.488 bonds (distance) P-C4' energy: -121.819 flat angles C4'-P-C4' energy: -132.047 flat angles P-C4'-P energy: -73.433 tors. eta vs tors. theta energy: -179.624 Dist. restrs. and SS energy: 9.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -1811.951724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.951724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.135108 (E_RNA) where: Base-Base interactions energy: -1249.276 where: short stacking energy: -521.974 Base-Backbone interact. energy: 1.872 local terms energy: -591.730993 where: bonds (distance) C4'-P energy: -124.129 bonds (distance) P-C4' energy: -121.758 flat angles C4'-P-C4' energy: -127.988 flat angles P-C4'-P energy: -75.284 tors. eta vs tors. theta energy: -142.571 Dist. restrs. and SS energy: 27.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1736.237667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.237667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.145510 (E_RNA) where: Base-Base interactions energy: -1215.883 where: short stacking energy: -513.014 Base-Backbone interact. energy: 4.040 local terms energy: -552.301643 where: bonds (distance) C4'-P energy: -125.802 bonds (distance) P-C4' energy: -104.123 flat angles C4'-P-C4' energy: -128.719 flat angles P-C4'-P energy: -52.287 tors. eta vs tors. theta energy: -141.371 Dist. restrs. and SS energy: 27.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2568.435709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.435709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.097561 (E_RNA) where: Base-Base interactions energy: -1771.111 where: short stacking energy: -775.849 Base-Backbone interact. energy: -7.776 local terms energy: -795.210586 where: bonds (distance) C4'-P energy: -143.458 bonds (distance) P-C4' energy: -154.650 flat angles C4'-P-C4' energy: -178.765 flat angles P-C4'-P energy: -94.779 tors. eta vs tors. theta energy: -223.558 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -2479.835059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.835059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.033582 (E_RNA) where: Base-Base interactions energy: -1715.805 where: short stacking energy: -746.385 Base-Backbone interact. energy: -4.108 local terms energy: -765.120177 where: bonds (distance) C4'-P energy: -146.825 bonds (distance) P-C4' energy: -144.948 flat angles C4'-P-C4' energy: -168.269 flat angles P-C4'-P energy: -92.468 tors. eta vs tors. theta energy: -212.610 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -2309.335291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.335291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.748401 (E_RNA) where: Base-Base interactions energy: -1611.602 where: short stacking energy: -696.416 Base-Backbone interact. energy: -1.693 local terms energy: -706.454063 where: bonds (distance) C4'-P energy: -117.755 bonds (distance) P-C4' energy: -143.582 flat angles C4'-P-C4' energy: -134.350 flat angles P-C4'-P energy: -109.072 tors. eta vs tors. theta energy: -201.695 Dist. restrs. and SS energy: 10.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -2254.955440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.955440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.962621 (E_RNA) where: Base-Base interactions energy: -1560.889 where: short stacking energy: -695.368 Base-Backbone interact. energy: -3.296 local terms energy: -703.778307 where: bonds (distance) C4'-P energy: -113.613 bonds (distance) P-C4' energy: -144.022 flat angles C4'-P-C4' energy: -157.847 flat angles P-C4'-P energy: -93.805 tors. eta vs tors. theta energy: -194.492 Dist. restrs. and SS energy: 13.007 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -2148.922807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.922807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.706317 (E_RNA) where: Base-Base interactions energy: -1500.945 where: short stacking energy: -636.103 Base-Backbone interact. energy: -1.517 local terms energy: -657.243788 where: bonds (distance) C4'-P energy: -111.114 bonds (distance) P-C4' energy: -133.059 flat angles C4'-P-C4' energy: -144.122 flat angles P-C4'-P energy: -87.779 tors. eta vs tors. theta energy: -181.170 Dist. restrs. and SS energy: 10.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -2035.492115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.492115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.293260 (E_RNA) where: Base-Base interactions energy: -1443.508 where: short stacking energy: -646.551 Base-Backbone interact. energy: 1.103 local terms energy: -606.888444 where: bonds (distance) C4'-P energy: -108.684 bonds (distance) P-C4' energy: -107.925 flat angles C4'-P-C4' energy: -146.096 flat angles P-C4'-P energy: -76.058 tors. eta vs tors. theta energy: -168.124 Dist. restrs. and SS energy: 13.801 (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: 8 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -1842.420389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.420389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.880813 (E_RNA) where: Base-Base interactions energy: -1280.526 where: short stacking energy: -558.711 Base-Backbone interact. energy: -0.780 local terms energy: -587.574914 where: bonds (distance) C4'-P energy: -114.497 bonds (distance) P-C4' energy: -109.537 flat angles C4'-P-C4' energy: -145.550 flat angles P-C4'-P energy: -73.326 tors. eta vs tors. theta energy: -144.665 Dist. restrs. and SS energy: 26.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1658.369526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.369526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.428837 (E_RNA) where: Base-Base interactions energy: -1152.309 where: short stacking energy: -465.974 Base-Backbone interact. energy: 0.800 local terms energy: -521.919772 where: bonds (distance) C4'-P energy: -105.925 bonds (distance) P-C4' energy: -131.466 flat angles C4'-P-C4' energy: -102.112 flat angles P-C4'-P energy: -71.664 tors. eta vs tors. theta energy: -110.753 Dist. restrs. and SS energy: 15.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2589.248814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.248814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.185093 (E_RNA) where: Base-Base interactions energy: -1805.514 where: short stacking energy: -789.446 Base-Backbone interact. energy: -4.032 local terms energy: -784.639907 where: bonds (distance) C4'-P energy: -136.368 bonds (distance) P-C4' energy: -150.026 flat angles C4'-P-C4' energy: -165.171 flat angles P-C4'-P energy: -113.504 tors. eta vs tors. theta energy: -219.571 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -2448.992115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.992115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.269269 (E_RNA) where: Base-Base interactions energy: -1701.443 where: short stacking energy: -753.971 Base-Backbone interact. energy: -0.081 local terms energy: -752.745083 where: bonds (distance) C4'-P energy: -150.079 bonds (distance) P-C4' energy: -130.089 flat angles C4'-P-C4' energy: -153.022 flat angles P-C4'-P energy: -106.547 tors. eta vs tors. theta energy: -213.008 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -2300.633185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.633185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.879065 (E_RNA) where: Base-Base interactions energy: -1588.376 where: short stacking energy: -681.070 Base-Backbone interact. energy: -3.484 local terms energy: -723.019624 where: bonds (distance) C4'-P energy: -137.164 bonds (distance) P-C4' energy: -138.936 flat angles C4'-P-C4' energy: -153.958 flat angles P-C4'-P energy: -96.157 tors. eta vs tors. theta energy: -196.804 Dist. restrs. and SS energy: 14.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -2241.307770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.307770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.500816 (E_RNA) where: Base-Base interactions energy: -1579.116 where: short stacking energy: -673.425 Base-Backbone interact. energy: -1.595 local terms energy: -673.790030 where: bonds (distance) C4'-P energy: -101.786 bonds (distance) P-C4' energy: -127.106 flat angles C4'-P-C4' energy: -153.775 flat angles P-C4'-P energy: -98.386 tors. eta vs tors. theta energy: -192.737 Dist. restrs. and SS energy: 13.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -2165.777227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.777227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.496057 (E_RNA) where: Base-Base interactions energy: -1516.486 where: short stacking energy: -661.702 Base-Backbone interact. energy: 0.908 local terms energy: -661.918253 where: bonds (distance) C4'-P energy: -119.841 bonds (distance) P-C4' energy: -115.291 flat angles C4'-P-C4' energy: -150.969 flat angles P-C4'-P energy: -89.143 tors. eta vs tors. theta energy: -186.674 Dist. restrs. and SS energy: 11.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -2011.661253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.661253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.785820 (E_RNA) where: Base-Base interactions energy: -1406.287 where: short stacking energy: -617.398 Base-Backbone interact. energy: -1.793 local terms energy: -612.705942 where: bonds (distance) C4'-P energy: -112.235 bonds (distance) P-C4' energy: -131.574 flat angles C4'-P-C4' energy: -125.159 flat angles P-C4'-P energy: -75.339 tors. eta vs tors. theta energy: -168.399 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: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -1831.280687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.280687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.601492 (E_RNA) where: Base-Base interactions energy: -1260.638 where: short stacking energy: -545.023 Base-Backbone interact. energy: -3.364 local terms energy: -595.599732 where: bonds (distance) C4'-P energy: -108.264 bonds (distance) P-C4' energy: -127.153 flat angles C4'-P-C4' energy: -135.975 flat angles P-C4'-P energy: -78.299 tors. eta vs tors. theta energy: -145.909 Dist. restrs. and SS energy: 28.321 (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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1693.078877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.078877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.964885 (E_RNA) where: Base-Base interactions energy: -1182.813 where: short stacking energy: -495.793 Base-Backbone interact. energy: 1.017 local terms energy: -540.168640 where: bonds (distance) C4'-P energy: -104.651 bonds (distance) P-C4' energy: -110.403 flat angles C4'-P-C4' energy: -138.900 flat angles P-C4'-P energy: -67.819 tors. eta vs tors. theta energy: -118.396 Dist. restrs. and SS energy: 28.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2604.542499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.542499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.054703 (E_RNA) where: Base-Base interactions energy: -1801.766 where: short stacking energy: -781.446 Base-Backbone interact. energy: 0.287 local terms energy: -806.575530 where: bonds (distance) C4'-P energy: -142.970 bonds (distance) P-C4' energy: -148.530 flat angles C4'-P-C4' energy: -174.033 flat angles P-C4'-P energy: -116.058 tors. eta vs tors. theta energy: -224.984 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -2434.796096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.796096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.767240 (E_RNA) where: Base-Base interactions energy: -1682.516 where: short stacking energy: -734.128 Base-Backbone interact. energy: -4.453 local terms energy: -754.797616 where: bonds (distance) C4'-P energy: -143.299 bonds (distance) P-C4' energy: -145.615 flat angles C4'-P-C4' energy: -147.966 flat angles P-C4'-P energy: -108.084 tors. eta vs tors. theta energy: -209.833 Dist. restrs. and SS energy: 6.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -2329.625083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.625083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.851424 (E_RNA) where: Base-Base interactions energy: -1595.856 where: short stacking energy: -676.479 Base-Backbone interact. energy: 3.208 local terms energy: -752.203626 where: bonds (distance) C4'-P energy: -148.398 bonds (distance) P-C4' energy: -139.504 flat angles C4'-P-C4' energy: -171.972 flat angles P-C4'-P energy: -92.758 tors. eta vs tors. theta energy: -199.570 Dist. restrs. and SS energy: 15.226 (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: 6 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -2252.093850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.093850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.000587 (E_RNA) where: Base-Base interactions energy: -1558.777 where: short stacking energy: -691.919 Base-Backbone interact. energy: -2.317 local terms energy: -701.906274 where: bonds (distance) C4'-P energy: -118.817 bonds (distance) P-C4' energy: -136.339 flat angles C4'-P-C4' energy: -149.680 flat angles P-C4'-P energy: -94.812 tors. eta vs tors. theta energy: -202.259 Dist. restrs. and SS energy: 10.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -2129.880719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.880719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.746302 (E_RNA) where: Base-Base interactions energy: -1466.317 where: short stacking energy: -625.391 Base-Backbone interact. energy: 4.651 local terms energy: -678.079608 where: bonds (distance) C4'-P energy: -118.654 bonds (distance) P-C4' energy: -125.997 flat angles C4'-P-C4' energy: -153.517 flat angles P-C4'-P energy: -94.364 tors. eta vs tors. theta energy: -185.547 Dist. restrs. and SS energy: 9.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -1992.380222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.380222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.885429 (E_RNA) where: Base-Base interactions energy: -1395.303 where: short stacking energy: -597.213 Base-Backbone interact. energy: 0.729 local terms energy: -608.311853 where: bonds (distance) C4'-P energy: -113.871 bonds (distance) P-C4' energy: -133.094 flat angles C4'-P-C4' energy: -120.037 flat angles P-C4'-P energy: -80.024 tors. eta vs tors. theta energy: -161.285 Dist. restrs. and SS energy: 10.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -1808.472515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.472515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.595205 (E_RNA) where: Base-Base interactions energy: -1266.268 where: short stacking energy: -556.256 Base-Backbone interact. energy: 3.781 local terms energy: -578.108584 where: bonds (distance) C4'-P energy: -115.989 bonds (distance) P-C4' energy: -123.943 flat angles C4'-P-C4' energy: -127.380 flat angles P-C4'-P energy: -64.212 tors. eta vs tors. theta energy: -146.585 Dist. restrs. and SS energy: 32.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1699.051700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.051700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.769724 (E_RNA) where: Base-Base interactions energy: -1165.977 where: short stacking energy: -473.936 Base-Backbone interact. energy: -1.940 local terms energy: -555.853083 where: bonds (distance) C4'-P energy: -115.745 bonds (distance) P-C4' energy: -110.726 flat angles C4'-P-C4' energy: -127.183 flat angles P-C4'-P energy: -69.188 tors. eta vs tors. theta energy: -133.011 Dist. restrs. and SS energy: 24.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2572.584042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.584042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.850560 (E_RNA) where: Base-Base interactions energy: -1782.803 where: short stacking energy: -784.505 Base-Backbone interact. energy: -4.877 local terms energy: -790.170759 where: bonds (distance) C4'-P energy: -143.801 bonds (distance) P-C4' energy: -145.412 flat angles C4'-P-C4' energy: -166.803 flat angles P-C4'-P energy: -111.108 tors. eta vs tors. theta energy: -223.047 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -2429.595368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.595368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.271238 (E_RNA) where: Base-Base interactions energy: -1697.868 where: short stacking energy: -732.553 Base-Backbone interact. energy: 0.239 local terms energy: -735.642956 where: bonds (distance) C4'-P energy: -130.533 bonds (distance) P-C4' energy: -128.662 flat angles C4'-P-C4' energy: -158.930 flat angles P-C4'-P energy: -107.654 tors. eta vs tors. theta energy: -209.864 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -2328.282415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.282415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.128374 (E_RNA) where: Base-Base interactions energy: -1612.834 where: short stacking energy: -677.391 Base-Backbone interact. energy: -3.513 local terms energy: -718.781819 where: bonds (distance) C4'-P energy: -130.105 bonds (distance) P-C4' energy: -135.137 flat angles C4'-P-C4' energy: -147.398 flat angles P-C4'-P energy: -112.404 tors. eta vs tors. theta energy: -193.738 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -2231.601991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.601991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.877005 (E_RNA) where: Base-Base interactions energy: -1533.819 where: short stacking energy: -661.175 Base-Backbone interact. energy: 0.527 local terms energy: -713.584968 where: bonds (distance) C4'-P energy: -135.495 bonds (distance) P-C4' energy: -129.047 flat angles C4'-P-C4' energy: -153.739 flat angles P-C4'-P energy: -98.493 tors. eta vs tors. theta energy: -196.812 Dist. restrs. and SS energy: 15.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -2158.340683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.340683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.259331 (E_RNA) where: Base-Base interactions energy: -1485.472 where: short stacking energy: -679.592 Base-Backbone interact. energy: -0.782 local terms energy: -680.005282 where: bonds (distance) C4'-P energy: -134.057 bonds (distance) P-C4' energy: -116.001 flat angles C4'-P-C4' energy: -144.048 flat angles P-C4'-P energy: -93.288 tors. eta vs tors. theta energy: -192.611 Dist. restrs. and SS energy: 7.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -1993.549516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.549516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.715735 (E_RNA) where: Base-Base interactions energy: -1394.140 where: short stacking energy: -561.792 Base-Backbone interact. energy: -0.686 local terms energy: -609.889951 where: bonds (distance) C4'-P energy: -115.591 bonds (distance) P-C4' energy: -116.525 flat angles C4'-P-C4' energy: -133.679 flat angles P-C4'-P energy: -98.177 tors. eta vs tors. theta energy: -145.918 Dist. restrs. and SS energy: 11.166 (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: 8 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -1788.583729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.583729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.126842 (E_RNA) where: Base-Base interactions energy: -1222.615 where: short stacking energy: -518.350 Base-Backbone interact. energy: -2.209 local terms energy: -589.302326 where: bonds (distance) C4'-P energy: -128.338 bonds (distance) P-C4' energy: -105.384 flat angles C4'-P-C4' energy: -134.177 flat angles P-C4'-P energy: -82.630 tors. eta vs tors. theta energy: -138.772 Dist. restrs. and SS energy: 25.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1796.616425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.616425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.021263 (E_RNA) where: Base-Base interactions energy: -1262.500 where: short stacking energy: -501.638 Base-Backbone interact. energy: -1.003 local terms energy: -551.519239 where: bonds (distance) C4'-P energy: -119.278 bonds (distance) P-C4' energy: -111.467 flat angles C4'-P-C4' energy: -121.358 flat angles P-C4'-P energy: -67.754 tors. eta vs tors. theta energy: -131.663 Dist. restrs. and SS energy: 18.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2550.232573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.232573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.449286 (E_RNA) where: Base-Base interactions energy: -1781.335 where: short stacking energy: -765.453 Base-Backbone interact. energy: -1.824 local terms energy: -772.290597 where: bonds (distance) C4'-P energy: -130.867 bonds (distance) P-C4' energy: -148.045 flat angles C4'-P-C4' energy: -161.433 flat angles P-C4'-P energy: -106.224 tors. eta vs tors. theta energy: -225.722 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: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -2405.057530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.057530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.031025 (E_RNA) where: Base-Base interactions energy: -1667.707 where: short stacking energy: -732.932 Base-Backbone interact. energy: -3.887 local terms energy: -738.437428 where: bonds (distance) C4'-P energy: -129.615 bonds (distance) P-C4' energy: -142.534 flat angles C4'-P-C4' energy: -164.726 flat angles P-C4'-P energy: -95.492 tors. eta vs tors. theta energy: -206.071 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -2321.163525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.163525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.936934 (E_RNA) where: Base-Base interactions energy: -1632.176 where: short stacking energy: -698.112 Base-Backbone interact. energy: -3.280 local terms energy: -699.480843 where: bonds (distance) C4'-P energy: -124.920 bonds (distance) P-C4' energy: -128.230 flat angles C4'-P-C4' energy: -145.534 flat angles P-C4'-P energy: -109.342 tors. eta vs tors. theta energy: -191.455 Dist. restrs. and SS energy: 13.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -2282.404404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.404404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.161386 (E_RNA) where: Base-Base interactions energy: -1593.396 where: short stacking energy: -699.707 Base-Backbone interact. energy: -3.335 local terms energy: -696.429921 where: bonds (distance) C4'-P energy: -121.802 bonds (distance) P-C4' energy: -119.779 flat angles C4'-P-C4' energy: -156.513 flat angles P-C4'-P energy: -101.381 tors. eta vs tors. theta energy: -196.956 Dist. restrs. and SS energy: 10.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -2148.287215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.287215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.435218 (E_RNA) where: Base-Base interactions energy: -1475.037 where: short stacking energy: -656.895 Base-Backbone interact. energy: -5.854 local terms energy: -672.544496 where: bonds (distance) C4'-P energy: -121.102 bonds (distance) P-C4' energy: -128.965 flat angles C4'-P-C4' energy: -133.462 flat angles P-C4'-P energy: -93.558 tors. eta vs tors. theta energy: -195.457 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -1992.327131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.327131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.263316 (E_RNA) where: Base-Base interactions energy: -1381.729 where: short stacking energy: -595.396 Base-Backbone interact. energy: -3.305 local terms energy: -619.229320 where: bonds (distance) C4'-P energy: -111.511 bonds (distance) P-C4' energy: -118.815 flat angles C4'-P-C4' energy: -135.017 flat angles P-C4'-P energy: -87.621 tors. eta vs tors. theta energy: -166.266 Dist. restrs. and SS energy: 11.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -1768.485899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.485899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.774467 (E_RNA) where: Base-Base interactions energy: -1215.435 where: short stacking energy: -507.756 Base-Backbone interact. energy: -1.712 local terms energy: -579.626766 where: bonds (distance) C4'-P energy: -104.012 bonds (distance) P-C4' energy: -130.492 flat angles C4'-P-C4' energy: -137.094 flat angles P-C4'-P energy: -80.985 tors. eta vs tors. theta energy: -127.043 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: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1775.800194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.800194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.313258 (E_RNA) where: Base-Base interactions energy: -1246.195 where: short stacking energy: -499.361 Base-Backbone interact. energy: -1.339 local terms energy: -542.779162 where: bonds (distance) C4'-P energy: -125.123 bonds (distance) P-C4' energy: -115.142 flat angles C4'-P-C4' energy: -106.870 flat angles P-C4'-P energy: -62.182 tors. eta vs tors. theta energy: -133.461 Dist. restrs. and SS energy: 14.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2551.124919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.124919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.214370 (E_RNA) where: Base-Base interactions energy: -1760.927 where: short stacking energy: -785.903 Base-Backbone interact. energy: -3.795 local terms energy: -790.492686 where: bonds (distance) C4'-P energy: -154.401 bonds (distance) P-C4' energy: -145.852 flat angles C4'-P-C4' energy: -165.397 flat angles P-C4'-P energy: -102.194 tors. eta vs tors. theta energy: -222.648 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -2426.200382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.200382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.417555 (E_RNA) where: Base-Base interactions energy: -1670.214 where: short stacking energy: -719.228 Base-Backbone interact. energy: -2.287 local terms energy: -758.916697 where: bonds (distance) C4'-P energy: -140.600 bonds (distance) P-C4' energy: -136.773 flat angles C4'-P-C4' energy: -164.565 flat angles P-C4'-P energy: -109.857 tors. eta vs tors. theta energy: -207.122 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: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -2297.844115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.844115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.356936 (E_RNA) where: Base-Base interactions energy: -1642.768 where: short stacking energy: -696.128 Base-Backbone interact. energy: -0.847 local terms energy: -671.742204 where: bonds (distance) C4'-P energy: -118.165 bonds (distance) P-C4' energy: -133.721 flat angles C4'-P-C4' energy: -144.554 flat angles P-C4'-P energy: -74.474 tors. eta vs tors. theta energy: -200.828 Dist. restrs. and SS energy: 17.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -2310.468337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.468337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.147738 (E_RNA) where: Base-Base interactions energy: -1579.338 where: short stacking energy: -717.976 Base-Backbone interact. energy: -3.149 local terms energy: -738.661065 where: bonds (distance) C4'-P energy: -133.803 bonds (distance) P-C4' energy: -136.865 flat angles C4'-P-C4' energy: -159.638 flat angles P-C4'-P energy: -93.321 tors. eta vs tors. theta energy: -215.034 Dist. restrs. and SS energy: 10.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -2160.733179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.733179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.937237 (E_RNA) where: Base-Base interactions energy: -1502.751 where: short stacking energy: -663.140 Base-Backbone interact. energy: -1.113 local terms energy: -665.072824 where: bonds (distance) C4'-P energy: -119.830 bonds (distance) P-C4' energy: -128.113 flat angles C4'-P-C4' energy: -135.822 flat angles P-C4'-P energy: -87.233 tors. eta vs tors. theta energy: -194.074 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -2013.226316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.226316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.994760 (E_RNA) where: Base-Base interactions energy: -1380.943 where: short stacking energy: -622.426 Base-Backbone interact. energy: -1.296 local terms energy: -648.755928 where: bonds (distance) C4'-P energy: -124.937 bonds (distance) P-C4' energy: -110.258 flat angles C4'-P-C4' energy: -146.474 flat angles P-C4'-P energy: -100.319 tors. eta vs tors. theta energy: -166.768 Dist. restrs. and SS energy: 17.768 (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: 8 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -1772.763157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.763157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.632650 (E_RNA) where: Base-Base interactions energy: -1231.575 where: short stacking energy: -502.289 Base-Backbone interact. energy: 1.967 local terms energy: -563.024036 where: bonds (distance) C4'-P energy: -113.749 bonds (distance) P-C4' energy: -120.151 flat angles C4'-P-C4' energy: -140.908 flat angles P-C4'-P energy: -66.887 tors. eta vs tors. theta energy: -121.328 Dist. restrs. and SS energy: 19.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1749.101104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.101104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.936445 (E_RNA) where: Base-Base interactions energy: -1196.770 where: short stacking energy: -505.652 Base-Backbone interact. energy: 3.214 local terms energy: -571.380757 where: bonds (distance) C4'-P energy: -141.421 bonds (distance) P-C4' energy: -115.534 flat angles C4'-P-C4' energy: -119.073 flat angles P-C4'-P energy: -55.298 tors. eta vs tors. theta energy: -140.056 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: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2581.716799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.716799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.744975 (E_RNA) where: Base-Base interactions energy: -1798.764 where: short stacking energy: -793.846 Base-Backbone interact. energy: 1.967 local terms energy: -788.948049 where: bonds (distance) C4'-P energy: -139.443 bonds (distance) P-C4' energy: -139.194 flat angles C4'-P-C4' energy: -172.881 flat angles P-C4'-P energy: -105.689 tors. eta vs tors. theta energy: -231.741 Dist. restrs. and SS energy: 4.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -2386.499899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.499899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.432800 (E_RNA) where: Base-Base interactions energy: -1640.944 where: short stacking energy: -726.335 Base-Backbone interact. energy: -2.663 local terms energy: -749.826659 where: bonds (distance) C4'-P energy: -148.779 bonds (distance) P-C4' energy: -146.157 flat angles C4'-P-C4' energy: -162.323 flat angles P-C4'-P energy: -96.900 tors. eta vs tors. theta energy: -195.668 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: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -2298.103081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.103081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.622141 (E_RNA) where: Base-Base interactions energy: -1627.332 where: short stacking energy: -730.145 Base-Backbone interact. energy: -2.848 local terms energy: -678.442754 where: bonds (distance) C4'-P energy: -117.123 bonds (distance) P-C4' energy: -127.846 flat angles C4'-P-C4' energy: -140.365 flat angles P-C4'-P energy: -98.308 tors. eta vs tors. theta energy: -194.801 Dist. restrs. and SS energy: 10.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -2232.058462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.058462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.405082 (E_RNA) where: Base-Base interactions energy: -1577.548 where: short stacking energy: -683.424 Base-Backbone interact. energy: -1.536 local terms energy: -665.321212 where: bonds (distance) C4'-P energy: -131.257 bonds (distance) P-C4' energy: -137.753 flat angles C4'-P-C4' energy: -128.362 flat angles P-C4'-P energy: -83.956 tors. eta vs tors. theta energy: -183.992 Dist. restrs. and SS energy: 12.347 (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: 330 Temperature: 1.157143 Total energy: -2164.638396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.638396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.833633 (E_RNA) where: Base-Base interactions energy: -1508.104 where: short stacking energy: -678.585 Base-Backbone interact. energy: 2.895 local terms energy: -667.624217 where: bonds (distance) C4'-P energy: -105.424 bonds (distance) P-C4' energy: -132.790 flat angles C4'-P-C4' energy: -140.724 flat angles P-C4'-P energy: -97.046 tors. eta vs tors. theta energy: -191.640 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -2001.019866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.019866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.167510 (E_RNA) where: Base-Base interactions energy: -1362.061 where: short stacking energy: -572.201 Base-Backbone interact. energy: -3.996 local terms energy: -649.110528 where: bonds (distance) C4'-P energy: -122.426 bonds (distance) P-C4' energy: -140.324 flat angles C4'-P-C4' energy: -127.952 flat angles P-C4'-P energy: -89.000 tors. eta vs tors. theta energy: -169.408 Dist. restrs. and SS energy: 14.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -1841.210374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.210374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.310125 (E_RNA) where: Base-Base interactions energy: -1266.498 where: short stacking energy: -554.546 Base-Backbone interact. energy: -2.496 local terms energy: -589.316133 where: bonds (distance) C4'-P energy: -97.178 bonds (distance) P-C4' energy: -108.830 flat angles C4'-P-C4' energy: -130.853 flat angles P-C4'-P energy: -88.747 tors. eta vs tors. theta energy: -163.709 Dist. restrs. and SS energy: 17.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1689.568077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.568077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.765580 (E_RNA) where: Base-Base interactions energy: -1200.967 where: short stacking energy: -512.614 Base-Backbone interact. energy: -3.790 local terms energy: -521.008990 where: bonds (distance) C4'-P energy: -93.045 bonds (distance) P-C4' energy: -127.932 flat angles C4'-P-C4' energy: -117.184 flat angles P-C4'-P energy: -60.452 tors. eta vs tors. theta energy: -122.396 Dist. restrs. and SS energy: 36.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2580.891629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.891629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.395679 (E_RNA) where: Base-Base interactions energy: -1787.461 where: short stacking energy: -776.935 Base-Backbone interact. energy: -0.630 local terms energy: -798.304125 where: bonds (distance) C4'-P energy: -144.178 bonds (distance) P-C4' energy: -139.814 flat angles C4'-P-C4' energy: -174.326 flat angles P-C4'-P energy: -109.758 tors. eta vs tors. theta energy: -230.228 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -2413.602509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.602509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.684199 (E_RNA) where: Base-Base interactions energy: -1655.542 where: short stacking energy: -733.288 Base-Backbone interact. energy: -2.203 local terms energy: -764.939567 where: bonds (distance) C4'-P energy: -145.516 bonds (distance) P-C4' energy: -146.739 flat angles C4'-P-C4' energy: -154.788 flat angles P-C4'-P energy: -110.053 tors. eta vs tors. theta energy: -207.844 Dist. restrs. and SS energy: 9.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -2310.382860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.382860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.293477 (E_RNA) where: Base-Base interactions energy: -1603.162 where: short stacking energy: -700.324 Base-Backbone interact. energy: -3.581 local terms energy: -709.550671 where: bonds (distance) C4'-P energy: -118.883 bonds (distance) P-C4' energy: -135.338 flat angles C4'-P-C4' energy: -157.137 flat angles P-C4'-P energy: -103.447 tors. eta vs tors. theta energy: -194.747 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -2267.044010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.044010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.621887 (E_RNA) where: Base-Base interactions energy: -1599.191 where: short stacking energy: -678.977 Base-Backbone interact. energy: -1.483 local terms energy: -673.948491 where: bonds (distance) C4'-P energy: -120.899 bonds (distance) P-C4' energy: -136.533 flat angles C4'-P-C4' energy: -138.651 flat angles P-C4'-P energy: -86.812 tors. eta vs tors. theta energy: -191.053 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -2111.171848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.171848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.496798 (E_RNA) where: Base-Base interactions energy: -1449.370 where: short stacking energy: -646.251 Base-Backbone interact. energy: 0.182 local terms energy: -667.309075 where: bonds (distance) C4'-P energy: -120.614 bonds (distance) P-C4' energy: -127.468 flat angles C4'-P-C4' energy: -141.233 flat angles P-C4'-P energy: -95.843 tors. eta vs tors. theta energy: -182.152 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -2038.553734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.553734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.643062 (E_RNA) where: Base-Base interactions energy: -1394.093 where: short stacking energy: -603.732 Base-Backbone interact. energy: -2.979 local terms energy: -649.570699 where: bonds (distance) C4'-P energy: -121.896 bonds (distance) P-C4' energy: -139.035 flat angles C4'-P-C4' energy: -133.558 flat angles P-C4'-P energy: -85.479 tors. eta vs tors. theta energy: -169.604 Dist. restrs. and SS energy: 8.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -1850.569967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.569967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.896499 (E_RNA) where: Base-Base interactions energy: -1298.960 where: short stacking energy: -553.123 Base-Backbone interact. energy: -1.559 local terms energy: -567.377656 where: bonds (distance) C4'-P energy: -104.839 bonds (distance) P-C4' energy: -118.342 flat angles C4'-P-C4' energy: -132.862 flat angles P-C4'-P energy: -56.108 tors. eta vs tors. theta energy: -155.227 Dist. restrs. and SS energy: 17.327 (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: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1770.483200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.483200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.314459 (E_RNA) where: Base-Base interactions energy: -1236.484 where: short stacking energy: -520.180 Base-Backbone interact. energy: -0.904 local terms energy: -553.925864 where: bonds (distance) C4'-P energy: -122.604 bonds (distance) P-C4' energy: -101.101 flat angles C4'-P-C4' energy: -128.739 flat angles P-C4'-P energy: -66.145 tors. eta vs tors. theta energy: -135.337 Dist. restrs. and SS energy: 20.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2563.101263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.101263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.959352 (E_RNA) where: Base-Base interactions energy: -1773.310 where: short stacking energy: -790.472 Base-Backbone interact. energy: -4.443 local terms energy: -789.206264 where: bonds (distance) C4'-P energy: -142.564 bonds (distance) P-C4' energy: -144.729 flat angles C4'-P-C4' energy: -170.585 flat angles P-C4'-P energy: -104.601 tors. eta vs tors. theta energy: -226.727 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: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -2403.992311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.992311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.186583 (E_RNA) where: Base-Base interactions energy: -1660.538 where: short stacking energy: -736.072 Base-Backbone interact. energy: -6.912 local terms energy: -748.736564 where: bonds (distance) C4'-P energy: -127.903 bonds (distance) P-C4' energy: -142.631 flat angles C4'-P-C4' energy: -154.830 flat angles P-C4'-P energy: -106.557 tors. eta vs tors. theta energy: -216.816 Dist. restrs. and SS energy: 12.194 (S_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: 332 Temperature: 1.028571 Total energy: -2330.470660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.470660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.400089 (E_RNA) where: Base-Base interactions energy: -1615.211 where: short stacking energy: -699.556 Base-Backbone interact. energy: -4.031 local terms energy: -723.157808 where: bonds (distance) C4'-P energy: -137.614 bonds (distance) P-C4' energy: -135.858 flat angles C4'-P-C4' energy: -147.576 flat angles P-C4'-P energy: -105.876 tors. eta vs tors. theta energy: -196.233 Dist. restrs. and SS energy: 11.929 (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: 2 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -2253.126636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.126636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.314610 (E_RNA) where: Base-Base interactions energy: -1558.113 where: short stacking energy: -677.886 Base-Backbone interact. energy: -2.959 local terms energy: -705.242488 where: bonds (distance) C4'-P energy: -111.807 bonds (distance) P-C4' energy: -146.708 flat angles C4'-P-C4' energy: -149.640 flat angles P-C4'-P energy: -105.493 tors. eta vs tors. theta energy: -191.595 Dist. restrs. and SS energy: 13.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -2096.641720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.641720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.034800 (E_RNA) where: Base-Base interactions energy: -1447.065 where: short stacking energy: -622.315 Base-Backbone interact. energy: -0.558 local terms energy: -658.411682 where: bonds (distance) C4'-P energy: -137.120 bonds (distance) P-C4' energy: -125.447 flat angles C4'-P-C4' energy: -139.436 flat angles P-C4'-P energy: -71.628 tors. eta vs tors. theta energy: -184.780 Dist. restrs. and SS energy: 9.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -2003.080755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.080755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.582769 (E_RNA) where: Base-Base interactions energy: -1406.464 where: short stacking energy: -600.085 Base-Backbone interact. energy: -2.006 local terms energy: -602.113192 where: bonds (distance) C4'-P energy: -104.198 bonds (distance) P-C4' energy: -111.985 flat angles C4'-P-C4' energy: -137.305 flat angles P-C4'-P energy: -81.509 tors. eta vs tors. theta energy: -167.117 Dist. restrs. and SS energy: 7.502 (S_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: 332 Temperature: 1.285714 Total energy: -1844.562292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.562292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.149408 (E_RNA) where: Base-Base interactions energy: -1283.542 where: short stacking energy: -562.094 Base-Backbone interact. energy: 0.692 local terms energy: -586.299478 where: bonds (distance) C4'-P energy: -124.977 bonds (distance) P-C4' energy: -102.786 flat angles C4'-P-C4' energy: -133.501 flat angles P-C4'-P energy: -69.823 tors. eta vs tors. theta energy: -155.212 Dist. restrs. and SS energy: 24.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1775.024567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.024567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.147919 (E_RNA) where: Base-Base interactions energy: -1246.743 where: short stacking energy: -521.790 Base-Backbone interact. energy: 6.253 local terms energy: -547.657763 where: bonds (distance) C4'-P energy: -119.006 bonds (distance) P-C4' energy: -101.043 flat angles C4'-P-C4' energy: -127.195 flat angles P-C4'-P energy: -68.359 tors. eta vs tors. theta energy: -132.055 Dist. restrs. and SS energy: 13.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2550.416809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.416809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.322189 (E_RNA) where: Base-Base interactions energy: -1764.321 where: short stacking energy: -744.233 Base-Backbone interact. energy: 7.450 local terms energy: -797.451129 where: bonds (distance) C4'-P energy: -134.350 bonds (distance) P-C4' energy: -153.651 flat angles C4'-P-C4' energy: -175.469 flat angles P-C4'-P energy: -108.061 tors. eta vs tors. theta energy: -225.921 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -2390.171541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.171541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.643929 (E_RNA) where: Base-Base interactions energy: -1623.203 where: short stacking energy: -724.340 Base-Backbone interact. energy: -2.747 local terms energy: -776.694018 where: bonds (distance) C4'-P energy: -140.760 bonds (distance) P-C4' energy: -146.507 flat angles C4'-P-C4' energy: -163.202 flat angles P-C4'-P energy: -113.779 tors. eta vs tors. theta energy: -212.447 Dist. restrs. and SS energy: 12.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -2319.087179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.087179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.876753 (E_RNA) where: Base-Base interactions energy: -1606.270 where: short stacking energy: -692.905 Base-Backbone interact. energy: -2.538 local terms energy: -718.068853 where: bonds (distance) C4'-P energy: -121.266 bonds (distance) P-C4' energy: -134.245 flat angles C4'-P-C4' energy: -163.727 flat angles P-C4'-P energy: -106.773 tors. eta vs tors. theta energy: -192.058 Dist. restrs. and SS energy: 7.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -2290.304030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.304030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.610319 (E_RNA) where: Base-Base interactions energy: -1582.382 where: short stacking energy: -667.409 Base-Backbone interact. energy: -1.951 local terms energy: -714.276925 where: bonds (distance) C4'-P energy: -127.906 bonds (distance) P-C4' energy: -130.333 flat angles C4'-P-C4' energy: -153.019 flat angles P-C4'-P energy: -97.171 tors. eta vs tors. theta energy: -205.848 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -2103.958622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.958622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.556019 (E_RNA) where: Base-Base interactions energy: -1450.509 where: short stacking energy: -620.016 Base-Backbone interact. energy: 0.094 local terms energy: -669.141778 where: bonds (distance) C4'-P energy: -134.452 bonds (distance) P-C4' energy: -136.978 flat angles C4'-P-C4' energy: -137.849 flat angles P-C4'-P energy: -80.273 tors. eta vs tors. theta energy: -179.590 Dist. restrs. and SS energy: 15.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -1971.981002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.981002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.414493 (E_RNA) where: Base-Base interactions energy: -1381.362 where: short stacking energy: -559.432 Base-Backbone interact. energy: -4.015 local terms energy: -602.037222 where: bonds (distance) C4'-P energy: -127.497 bonds (distance) P-C4' energy: -105.295 flat angles C4'-P-C4' energy: -132.710 flat angles P-C4'-P energy: -79.930 tors. eta vs tors. theta energy: -156.605 Dist. restrs. and SS energy: 15.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -1859.809798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.809798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.684143 (E_RNA) where: Base-Base interactions energy: -1310.027 where: short stacking energy: -580.130 Base-Backbone interact. energy: -0.312 local terms energy: -569.345270 where: bonds (distance) C4'-P energy: -99.147 bonds (distance) P-C4' energy: -109.476 flat angles C4'-P-C4' energy: -125.538 flat angles P-C4'-P energy: -81.866 tors. eta vs tors. theta energy: -153.317 Dist. restrs. and SS energy: 19.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1811.691801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.691801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.066410 (E_RNA) where: Base-Base interactions energy: -1256.590 where: short stacking energy: -521.562 Base-Backbone interact. energy: 1.705 local terms energy: -573.181511 where: bonds (distance) C4'-P energy: -92.593 bonds (distance) P-C4' energy: -127.185 flat angles C4'-P-C4' energy: -137.508 flat angles P-C4'-P energy: -81.808 tors. eta vs tors. theta energy: -134.087 Dist. restrs. and SS energy: 16.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2537.260993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.260993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.660490 (E_RNA) where: Base-Base interactions energy: -1755.221 where: short stacking energy: -769.474 Base-Backbone interact. energy: -3.348 local terms energy: -784.091315 where: bonds (distance) C4'-P energy: -148.283 bonds (distance) P-C4' energy: -155.918 flat angles C4'-P-C4' energy: -166.290 flat angles P-C4'-P energy: -90.319 tors. eta vs tors. theta energy: -223.281 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: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -2377.603603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.603603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.549096 (E_RNA) where: Base-Base interactions energy: -1612.620 where: short stacking energy: -713.972 Base-Backbone interact. energy: 0.607 local terms energy: -776.536295 where: bonds (distance) C4'-P energy: -137.722 bonds (distance) P-C4' energy: -140.776 flat angles C4'-P-C4' energy: -175.881 flat angles P-C4'-P energy: -107.256 tors. eta vs tors. theta energy: -214.901 Dist. restrs. and SS energy: 10.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -2338.959003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.959003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.865408 (E_RNA) where: Base-Base interactions energy: -1634.967 where: short stacking energy: -687.303 Base-Backbone interact. energy: -1.236 local terms energy: -707.662296 where: bonds (distance) C4'-P energy: -120.760 bonds (distance) P-C4' energy: -136.671 flat angles C4'-P-C4' energy: -147.584 flat angles P-C4'-P energy: -97.828 tors. eta vs tors. theta energy: -204.820 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -2198.842904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.842904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.350626 (E_RNA) where: Base-Base interactions energy: -1537.430 where: short stacking energy: -649.581 Base-Backbone interact. energy: -2.870 local terms energy: -669.051107 where: bonds (distance) C4'-P energy: -127.193 bonds (distance) P-C4' energy: -117.447 flat angles C4'-P-C4' energy: -148.611 flat angles P-C4'-P energy: -91.176 tors. eta vs tors. theta energy: -184.624 Dist. restrs. and SS energy: 10.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -2098.392002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.392002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.613775 (E_RNA) where: Base-Base interactions energy: -1478.424 where: short stacking energy: -655.500 Base-Backbone interact. energy: -1.963 local terms energy: -631.226341 where: bonds (distance) C4'-P energy: -108.015 bonds (distance) P-C4' energy: -114.564 flat angles C4'-P-C4' energy: -150.714 flat angles P-C4'-P energy: -73.759 tors. eta vs tors. theta energy: -184.174 Dist. restrs. and SS energy: 13.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -1974.410501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.410501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.160032 (E_RNA) where: Base-Base interactions energy: -1365.617 where: short stacking energy: -570.754 Base-Backbone interact. energy: -4.994 local terms energy: -612.549316 where: bonds (distance) C4'-P energy: -119.132 bonds (distance) P-C4' energy: -112.585 flat angles C4'-P-C4' energy: -136.833 flat angles P-C4'-P energy: -86.159 tors. eta vs tors. theta energy: -157.839 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -1801.002060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.002060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.582447 (E_RNA) where: Base-Base interactions energy: -1265.733 where: short stacking energy: -514.694 Base-Backbone interact. energy: 2.059 local terms energy: -550.908111 where: bonds (distance) C4'-P energy: -101.961 bonds (distance) P-C4' energy: -110.674 flat angles C4'-P-C4' energy: -120.336 flat angles P-C4'-P energy: -75.385 tors. eta vs tors. theta energy: -142.552 Dist. restrs. and SS energy: 13.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1831.903719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.903719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.575792 (E_RNA) where: Base-Base interactions energy: -1286.800 where: short stacking energy: -517.052 Base-Backbone interact. energy: 0.205 local terms energy: -556.980943 where: bonds (distance) C4'-P energy: -111.896 bonds (distance) P-C4' energy: -95.700 flat angles C4'-P-C4' energy: -127.059 flat angles P-C4'-P energy: -84.946 tors. eta vs tors. theta energy: -137.380 Dist. restrs. and SS energy: 11.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2559.473900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.473900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.291937 (E_RNA) where: Base-Base interactions energy: -1756.460 where: short stacking energy: -778.168 Base-Backbone interact. energy: -4.542 local terms energy: -804.290553 where: bonds (distance) C4'-P energy: -148.316 bonds (distance) P-C4' energy: -150.829 flat angles C4'-P-C4' energy: -170.355 flat angles P-C4'-P energy: -110.913 tors. eta vs tors. theta energy: -223.878 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -2392.998214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.998214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.001522 (E_RNA) where: Base-Base interactions energy: -1644.956 where: short stacking energy: -724.601 Base-Backbone interact. energy: -0.134 local terms energy: -754.911147 where: bonds (distance) C4'-P energy: -132.746 bonds (distance) P-C4' energy: -142.013 flat angles C4'-P-C4' energy: -166.735 flat angles P-C4'-P energy: -106.013 tors. eta vs tors. theta energy: -207.404 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -2311.405611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.405611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.185296 (E_RNA) where: Base-Base interactions energy: -1604.600 where: short stacking energy: -674.430 Base-Backbone interact. energy: -3.616 local terms energy: -709.969216 where: bonds (distance) C4'-P energy: -150.753 bonds (distance) P-C4' energy: -142.619 flat angles C4'-P-C4' energy: -135.927 flat angles P-C4'-P energy: -99.032 tors. eta vs tors. theta energy: -181.637 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -2195.940517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.940517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.203732 (E_RNA) where: Base-Base interactions energy: -1548.775 where: short stacking energy: -636.024 Base-Backbone interact. energy: -2.009 local terms energy: -657.420185 where: bonds (distance) C4'-P energy: -126.870 bonds (distance) P-C4' energy: -130.235 flat angles C4'-P-C4' energy: -148.211 flat angles P-C4'-P energy: -75.932 tors. eta vs tors. theta energy: -176.173 Dist. restrs. and SS energy: 12.263 (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: 4 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -2112.382289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.382289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.941316 (E_RNA) where: Base-Base interactions energy: -1454.758 where: short stacking energy: -614.409 Base-Backbone interact. energy: -0.497 local terms energy: -664.686115 where: bonds (distance) C4'-P energy: -126.428 bonds (distance) P-C4' energy: -142.084 flat angles C4'-P-C4' energy: -135.614 flat angles P-C4'-P energy: -92.565 tors. eta vs tors. theta energy: -167.994 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -1956.846766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.846766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.176225 (E_RNA) where: Base-Base interactions energy: -1347.931 where: short stacking energy: -586.770 Base-Backbone interact. energy: -4.003 local terms energy: -614.242478 where: bonds (distance) C4'-P energy: -118.264 bonds (distance) P-C4' energy: -125.828 flat angles C4'-P-C4' energy: -136.738 flat angles P-C4'-P energy: -73.859 tors. eta vs tors. theta energy: -159.554 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -1824.283436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.283436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.151497 (E_RNA) where: Base-Base interactions energy: -1272.266 where: short stacking energy: -517.931 Base-Backbone interact. energy: -6.600 local terms energy: -567.285938 where: bonds (distance) C4'-P energy: -120.226 bonds (distance) P-C4' energy: -125.242 flat angles C4'-P-C4' energy: -110.320 flat angles P-C4'-P energy: -73.905 tors. eta vs tors. theta energy: -137.592 Dist. restrs. and SS energy: 21.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1823.529513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.529513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.694932 (E_RNA) where: Base-Base interactions energy: -1277.650 where: short stacking energy: -529.454 Base-Backbone interact. energy: -2.677 local terms energy: -561.367691 where: bonds (distance) C4'-P energy: -120.481 bonds (distance) P-C4' energy: -103.946 flat angles C4'-P-C4' energy: -123.512 flat angles P-C4'-P energy: -69.528 tors. eta vs tors. theta energy: -143.900 Dist. restrs. and SS energy: 18.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2561.483744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.483744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.178350 (E_RNA) where: Base-Base interactions energy: -1748.667 where: short stacking energy: -758.946 Base-Backbone interact. energy: -3.945 local terms energy: -812.566263 where: bonds (distance) C4'-P energy: -149.831 bonds (distance) P-C4' energy: -165.133 flat angles C4'-P-C4' energy: -166.351 flat angles P-C4'-P energy: -116.605 tors. eta vs tors. theta energy: -214.647 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: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -2402.533527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.533527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.039042 (E_RNA) where: Base-Base interactions energy: -1656.685 where: short stacking energy: -721.332 Base-Backbone interact. energy: -2.866 local terms energy: -752.488468 where: bonds (distance) C4'-P energy: -141.325 bonds (distance) P-C4' energy: -130.360 flat angles C4'-P-C4' energy: -161.706 flat angles P-C4'-P energy: -100.803 tors. eta vs tors. theta energy: -218.294 Dist. restrs. and SS energy: 9.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -2283.694667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.694667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.540515 (E_RNA) where: Base-Base interactions energy: -1561.717 where: short stacking energy: -670.048 Base-Backbone interact. energy: -0.971 local terms energy: -725.852402 where: bonds (distance) C4'-P energy: -129.777 bonds (distance) P-C4' energy: -148.033 flat angles C4'-P-C4' energy: -148.106 flat angles P-C4'-P energy: -109.382 tors. eta vs tors. theta energy: -190.554 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -2155.827069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.827069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.889634 (E_RNA) where: Base-Base interactions energy: -1499.278 where: short stacking energy: -627.205 Base-Backbone interact. energy: -3.920 local terms energy: -666.691728 where: bonds (distance) C4'-P energy: -129.891 bonds (distance) P-C4' energy: -123.144 flat angles C4'-P-C4' energy: -146.970 flat angles P-C4'-P energy: -98.046 tors. eta vs tors. theta energy: -168.640 Dist. restrs. and SS energy: 14.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -2117.844143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.844143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.348709 (E_RNA) where: Base-Base interactions energy: -1427.485 where: short stacking energy: -615.027 Base-Backbone interact. energy: -3.090 local terms energy: -698.774014 where: bonds (distance) C4'-P energy: -132.345 bonds (distance) P-C4' energy: -152.795 flat angles C4'-P-C4' energy: -160.520 flat angles P-C4'-P energy: -76.752 tors. eta vs tors. theta energy: -176.362 Dist. restrs. and SS energy: 11.505 (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: 3 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -2012.364294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.364294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.021844 (E_RNA) where: Base-Base interactions energy: -1404.780 where: short stacking energy: -603.858 Base-Backbone interact. energy: -2.724 local terms energy: -614.517533 where: bonds (distance) C4'-P energy: -119.294 bonds (distance) P-C4' energy: -132.047 flat angles C4'-P-C4' energy: -120.810 flat angles P-C4'-P energy: -73.617 tors. eta vs tors. theta energy: -168.750 Dist. restrs. and SS energy: 9.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -1875.299468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.299468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.931663 (E_RNA) where: Base-Base interactions energy: -1282.350 where: short stacking energy: -536.199 Base-Backbone interact. energy: 0.988 local terms energy: -614.568823 where: bonds (distance) C4'-P energy: -106.284 bonds (distance) P-C4' energy: -123.372 flat angles C4'-P-C4' energy: -142.198 flat angles P-C4'-P energy: -93.409 tors. eta vs tors. theta energy: -149.306 Dist. restrs. and SS energy: 20.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1789.519950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.519950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.120051 (E_RNA) where: Base-Base interactions energy: -1278.621 where: short stacking energy: -497.649 Base-Backbone interact. energy: 2.609 local terms energy: -535.107889 where: bonds (distance) C4'-P energy: -104.779 bonds (distance) P-C4' energy: -111.053 flat angles C4'-P-C4' energy: -116.663 flat angles P-C4'-P energy: -72.519 tors. eta vs tors. theta energy: -130.095 Dist. restrs. and SS energy: 21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2534.147753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.147753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.897778 (E_RNA) where: Base-Base interactions energy: -1739.034 where: short stacking energy: -746.269 Base-Backbone interact. energy: -1.894 local terms energy: -797.969536 where: bonds (distance) C4'-P energy: -147.369 bonds (distance) P-C4' energy: -150.533 flat angles C4'-P-C4' energy: -163.498 flat angles P-C4'-P energy: -113.613 tors. eta vs tors. theta energy: -222.955 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: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -2408.215180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.215180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.271597 (E_RNA) where: Base-Base interactions energy: -1674.039 where: short stacking energy: -745.317 Base-Backbone interact. energy: -5.956 local terms energy: -738.276366 where: bonds (distance) C4'-P energy: -140.699 bonds (distance) P-C4' energy: -139.691 flat angles C4'-P-C4' energy: -147.549 flat angles P-C4'-P energy: -97.582 tors. eta vs tors. theta energy: -212.756 Dist. restrs. and SS energy: 10.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -2330.478504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.478504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.670208 (E_RNA) where: Base-Base interactions energy: -1636.146 where: short stacking energy: -731.564 Base-Backbone interact. energy: 1.427 local terms energy: -701.952057 where: bonds (distance) C4'-P energy: -117.006 bonds (distance) P-C4' energy: -127.729 flat angles C4'-P-C4' energy: -149.988 flat angles P-C4'-P energy: -105.901 tors. eta vs tors. theta energy: -201.328 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -2168.969048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.969048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.236606 (E_RNA) where: Base-Base interactions energy: -1512.873 where: short stacking energy: -617.747 Base-Backbone interact. energy: -1.090 local terms energy: -664.272911 where: bonds (distance) C4'-P energy: -131.809 bonds (distance) P-C4' energy: -140.818 flat angles C4'-P-C4' energy: -134.111 flat angles P-C4'-P energy: -87.972 tors. eta vs tors. theta energy: -169.563 Dist. restrs. and SS energy: 9.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -2105.649725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.649725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.863123 (E_RNA) where: Base-Base interactions energy: -1456.433 where: short stacking energy: -623.547 Base-Backbone interact. energy: 3.047 local terms energy: -660.477258 where: bonds (distance) C4'-P energy: -112.398 bonds (distance) P-C4' energy: -138.644 flat angles C4'-P-C4' energy: -136.725 flat angles P-C4'-P energy: -92.799 tors. eta vs tors. theta energy: -179.911 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -1977.015407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.015407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.598382 (E_RNA) where: Base-Base interactions energy: -1375.443 where: short stacking energy: -565.813 Base-Backbone interact. energy: 5.579 local terms energy: -622.734603 where: bonds (distance) C4'-P energy: -113.196 bonds (distance) P-C4' energy: -135.843 flat angles C4'-P-C4' energy: -145.813 flat angles P-C4'-P energy: -76.504 tors. eta vs tors. theta energy: -151.379 Dist. restrs. and SS energy: 15.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -1942.112857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.112857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.651580 (E_RNA) where: Base-Base interactions energy: -1364.522 where: short stacking energy: -588.509 Base-Backbone interact. energy: -0.611 local terms energy: -590.518735 where: bonds (distance) C4'-P energy: -125.131 bonds (distance) P-C4' energy: -114.579 flat angles C4'-P-C4' energy: -126.245 flat angles P-C4'-P energy: -72.218 tors. eta vs tors. theta energy: -152.346 Dist. restrs. and SS energy: 13.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1781.790165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.790165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.993002 (E_RNA) where: Base-Base interactions energy: -1252.743 where: short stacking energy: -518.921 Base-Backbone interact. energy: 2.588 local terms energy: -557.838825 where: bonds (distance) C4'-P energy: -118.746 bonds (distance) P-C4' energy: -117.041 flat angles C4'-P-C4' energy: -121.228 flat angles P-C4'-P energy: -67.184 tors. eta vs tors. theta energy: -133.640 Dist. restrs. and SS energy: 26.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2566.718293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.718293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.694559 (E_RNA) where: Base-Base interactions energy: -1769.552 where: short stacking energy: -781.708 Base-Backbone interact. energy: -1.048 local terms energy: -801.094100 where: bonds (distance) C4'-P energy: -158.839 bonds (distance) P-C4' energy: -126.351 flat angles C4'-P-C4' energy: -168.320 flat angles P-C4'-P energy: -121.893 tors. eta vs tors. theta energy: -225.692 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -2425.036243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.036243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.270084 (E_RNA) where: Base-Base interactions energy: -1685.294 where: short stacking energy: -760.067 Base-Backbone interact. energy: -4.491 local terms energy: -745.485259 where: bonds (distance) C4'-P energy: -129.300 bonds (distance) P-C4' energy: -136.256 flat angles C4'-P-C4' energy: -166.037 flat angles P-C4'-P energy: -98.701 tors. eta vs tors. theta energy: -215.191 Dist. restrs. and SS energy: 10.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -2358.447082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.447082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.968771 (E_RNA) where: Base-Base interactions energy: -1638.002 where: short stacking energy: -732.580 Base-Backbone interact. energy: -2.564 local terms energy: -724.402437 where: bonds (distance) C4'-P energy: -132.316 bonds (distance) P-C4' energy: -134.109 flat angles C4'-P-C4' energy: -160.109 flat angles P-C4'-P energy: -94.223 tors. eta vs tors. theta energy: -203.645 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -2190.623325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.623325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.851533 (E_RNA) where: Base-Base interactions energy: -1539.414 where: short stacking energy: -644.669 Base-Backbone interact. energy: -3.825 local terms energy: -653.612298 where: bonds (distance) C4'-P energy: -127.239 bonds (distance) P-C4' energy: -127.355 flat angles C4'-P-C4' energy: -135.509 flat angles P-C4'-P energy: -82.276 tors. eta vs tors. theta energy: -181.233 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -2120.263470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.263470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.527350 (E_RNA) where: Base-Base interactions energy: -1465.654 where: short stacking energy: -611.831 Base-Backbone interact. energy: -0.701 local terms energy: -661.172949 where: bonds (distance) C4'-P energy: -116.650 bonds (distance) P-C4' energy: -135.100 flat angles C4'-P-C4' energy: -138.937 flat angles P-C4'-P energy: -92.069 tors. eta vs tors. theta energy: -178.418 Dist. restrs. and SS energy: 7.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -2022.864843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.864843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.882026 (E_RNA) where: Base-Base interactions energy: -1423.544 where: short stacking energy: -604.483 Base-Backbone interact. energy: -0.909 local terms energy: -618.429110 where: bonds (distance) C4'-P energy: -100.595 bonds (distance) P-C4' energy: -123.391 flat angles C4'-P-C4' energy: -142.321 flat angles P-C4'-P energy: -82.059 tors. eta vs tors. theta energy: -170.063 Dist. restrs. and SS energy: 20.017 (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: 3 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -1893.578771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.578771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.872329 (E_RNA) where: Base-Base interactions energy: -1294.022 where: short stacking energy: -557.988 Base-Backbone interact. energy: -1.364 local terms energy: -615.486084 where: bonds (distance) C4'-P energy: -124.395 bonds (distance) P-C4' energy: -120.870 flat angles C4'-P-C4' energy: -131.597 flat angles P-C4'-P energy: -81.005 tors. eta vs tors. theta energy: -157.619 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: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1782.150412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.150412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.187498 (E_RNA) where: Base-Base interactions energy: -1258.784 where: short stacking energy: -514.183 Base-Backbone interact. energy: -0.835 local terms energy: -538.568480 where: bonds (distance) C4'-P energy: -99.575 bonds (distance) P-C4' energy: -119.855 flat angles C4'-P-C4' energy: -122.128 flat angles P-C4'-P energy: -65.424 tors. eta vs tors. theta energy: -131.586 Dist. restrs. and SS energy: 16.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2542.612563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.612563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.558774 (E_RNA) where: Base-Base interactions energy: -1760.683 where: short stacking energy: -777.073 Base-Backbone interact. energy: 0.104 local terms energy: -786.979551 where: bonds (distance) C4'-P energy: -139.221 bonds (distance) P-C4' energy: -147.597 flat angles C4'-P-C4' energy: -169.560 flat angles P-C4'-P energy: -107.581 tors. eta vs tors. theta energy: -223.020 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -2396.262514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.262514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.216290 (E_RNA) where: Base-Base interactions energy: -1657.145 where: short stacking energy: -734.359 Base-Backbone interact. energy: -0.611 local terms energy: -750.460851 where: bonds (distance) C4'-P energy: -146.954 bonds (distance) P-C4' energy: -130.707 flat angles C4'-P-C4' energy: -156.040 flat angles P-C4'-P energy: -103.461 tors. eta vs tors. theta energy: -213.299 Dist. restrs. and SS energy: 11.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -2375.040219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.040219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.340033 (E_RNA) where: Base-Base interactions energy: -1640.250 where: short stacking energy: -701.198 Base-Backbone interact. energy: -3.778 local terms energy: -736.311910 where: bonds (distance) C4'-P energy: -133.101 bonds (distance) P-C4' energy: -139.170 flat angles C4'-P-C4' energy: -153.150 flat angles P-C4'-P energy: -109.823 tors. eta vs tors. theta energy: -201.068 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -2131.533000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.533000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.219282 (E_RNA) where: Base-Base interactions energy: -1480.169 where: short stacking energy: -637.058 Base-Backbone interact. energy: 6.139 local terms energy: -668.188766 where: bonds (distance) C4'-P energy: -126.160 bonds (distance) P-C4' energy: -125.161 flat angles C4'-P-C4' energy: -141.886 flat angles P-C4'-P energy: -99.056 tors. eta vs tors. theta energy: -175.925 Dist. restrs. and SS energy: 10.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -2092.661337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.661337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.272850 (E_RNA) where: Base-Base interactions energy: -1482.216 where: short stacking energy: -605.325 Base-Backbone interact. energy: -2.384 local terms energy: -613.672810 where: bonds (distance) C4'-P energy: -104.116 bonds (distance) P-C4' energy: -131.544 flat angles C4'-P-C4' energy: -135.243 flat angles P-C4'-P energy: -82.031 tors. eta vs tors. theta energy: -160.740 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -1966.632682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.632682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.904008 (E_RNA) where: Base-Base interactions energy: -1380.496 where: short stacking energy: -581.995 Base-Backbone interact. energy: 4.228 local terms energy: -602.636666 where: bonds (distance) C4'-P energy: -114.615 bonds (distance) P-C4' energy: -115.129 flat angles C4'-P-C4' energy: -129.787 flat angles P-C4'-P energy: -78.314 tors. eta vs tors. theta energy: -164.790 Dist. restrs. and SS energy: 12.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -1962.499200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.499200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.137659 (E_RNA) where: Base-Base interactions energy: -1350.629 where: short stacking energy: -600.875 Base-Backbone interact. energy: -2.551 local terms energy: -618.956882 where: bonds (distance) C4'-P energy: -114.143 bonds (distance) P-C4' energy: -111.422 flat angles C4'-P-C4' energy: -134.296 flat angles P-C4'-P energy: -82.835 tors. eta vs tors. theta energy: -176.261 Dist. restrs. and SS energy: 9.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1665.179970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.179970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.074713 (E_RNA) where: Base-Base interactions energy: -1161.890 where: short stacking energy: -456.156 Base-Backbone interact. energy: 1.487 local terms energy: -532.672099 where: bonds (distance) C4'-P energy: -100.646 bonds (distance) P-C4' energy: -123.102 flat angles C4'-P-C4' energy: -129.454 flat angles P-C4'-P energy: -54.683 tors. eta vs tors. theta energy: -124.786 Dist. restrs. and SS energy: 27.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2593.875315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.875315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.772829 (E_RNA) where: Base-Base interactions energy: -1788.928 where: short stacking energy: -796.131 Base-Backbone interact. energy: -3.652 local terms energy: -806.192108 where: bonds (distance) C4'-P energy: -146.204 bonds (distance) P-C4' energy: -152.193 flat angles C4'-P-C4' energy: -163.241 flat angles P-C4'-P energy: -120.801 tors. eta vs tors. theta energy: -223.753 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: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -2460.102376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.102376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.257280 (E_RNA) where: Base-Base interactions energy: -1678.368 where: short stacking energy: -739.854 Base-Backbone interact. energy: -1.364 local terms energy: -789.525109 where: bonds (distance) C4'-P energy: -126.691 bonds (distance) P-C4' energy: -156.228 flat angles C4'-P-C4' energy: -170.281 flat angles P-C4'-P energy: -117.018 tors. eta vs tors. theta energy: -219.307 Dist. restrs. and SS energy: 9.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -2365.827512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.827512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.712377 (E_RNA) where: Base-Base interactions energy: -1617.525 where: short stacking energy: -704.857 Base-Backbone interact. energy: -0.825 local terms energy: -751.362547 where: bonds (distance) C4'-P energy: -140.967 bonds (distance) P-C4' energy: -139.010 flat angles C4'-P-C4' energy: -167.802 flat angles P-C4'-P energy: -95.603 tors. eta vs tors. theta energy: -207.980 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: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -2213.676816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.676816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.469531 (E_RNA) where: Base-Base interactions energy: -1500.910 where: short stacking energy: -652.077 Base-Backbone interact. energy: 0.224 local terms energy: -726.782923 where: bonds (distance) C4'-P energy: -137.031 bonds (distance) P-C4' energy: -136.334 flat angles C4'-P-C4' energy: -151.984 flat angles P-C4'-P energy: -104.807 tors. eta vs tors. theta energy: -196.628 Dist. restrs. and SS energy: 13.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -2022.382446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.382446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.948174 (E_RNA) where: Base-Base interactions energy: -1403.314 where: short stacking energy: -587.620 Base-Backbone interact. energy: -0.821 local terms energy: -632.812266 where: bonds (distance) C4'-P energy: -125.633 bonds (distance) P-C4' energy: -114.623 flat angles C4'-P-C4' energy: -146.044 flat angles P-C4'-P energy: -88.732 tors. eta vs tors. theta energy: -157.780 Dist. restrs. and SS energy: 14.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -2016.455330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.455330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.504621 (E_RNA) where: Base-Base interactions energy: -1408.275 where: short stacking energy: -563.961 Base-Backbone interact. energy: -2.226 local terms energy: -616.003953 where: bonds (distance) C4'-P energy: -113.413 bonds (distance) P-C4' energy: -125.314 flat angles C4'-P-C4' energy: -127.825 flat angles P-C4'-P energy: -85.394 tors. eta vs tors. theta energy: -164.058 Dist. restrs. and SS energy: 10.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -1920.062993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.062993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.297259 (E_RNA) where: Base-Base interactions energy: -1355.383 where: short stacking energy: -560.552 Base-Backbone interact. energy: 2.869 local terms energy: -578.782483 where: bonds (distance) C4'-P energy: -109.837 bonds (distance) P-C4' energy: -122.503 flat angles C4'-P-C4' energy: -121.619 flat angles P-C4'-P energy: -72.211 tors. eta vs tors. theta energy: -152.613 Dist. restrs. and SS energy: 11.234 (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: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1654.851991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.851991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.829732 (E_RNA) where: Base-Base interactions energy: -1133.601 where: short stacking energy: -470.177 Base-Backbone interact. energy: 0.508 local terms energy: -546.736856 where: bonds (distance) C4'-P energy: -111.700 bonds (distance) P-C4' energy: -111.383 flat angles C4'-P-C4' energy: -129.587 flat angles P-C4'-P energy: -74.893 tors. eta vs tors. theta energy: -119.174 Dist. restrs. and SS energy: 24.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2552.932409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.932409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.175055 (E_RNA) where: Base-Base interactions energy: -1756.250 where: short stacking energy: -770.024 Base-Backbone interact. energy: -3.708 local terms energy: -797.217476 where: bonds (distance) C4'-P energy: -142.181 bonds (distance) P-C4' energy: -146.437 flat angles C4'-P-C4' energy: -169.793 flat angles P-C4'-P energy: -115.277 tors. eta vs tors. theta energy: -223.530 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: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -2449.491164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.491164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.134393 (E_RNA) where: Base-Base interactions energy: -1671.132 where: short stacking energy: -751.994 Base-Backbone interact. energy: -2.744 local terms energy: -783.258846 where: bonds (distance) C4'-P energy: -134.109 bonds (distance) P-C4' energy: -163.359 flat angles C4'-P-C4' energy: -166.713 flat angles P-C4'-P energy: -100.959 tors. eta vs tors. theta energy: -218.118 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -2365.814632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.814632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.800198 (E_RNA) where: Base-Base interactions energy: -1637.081 where: short stacking energy: -721.194 Base-Backbone interact. energy: -2.107 local terms energy: -733.612645 where: bonds (distance) C4'-P energy: -141.922 bonds (distance) P-C4' energy: -137.395 flat angles C4'-P-C4' energy: -149.419 flat angles P-C4'-P energy: -104.258 tors. eta vs tors. theta energy: -200.619 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -2241.991785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.991785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.730673 (E_RNA) where: Base-Base interactions energy: -1551.467 where: short stacking energy: -696.617 Base-Backbone interact. energy: -1.067 local terms energy: -694.196460 where: bonds (distance) C4'-P energy: -125.672 bonds (distance) P-C4' energy: -134.366 flat angles C4'-P-C4' energy: -149.521 flat angles P-C4'-P energy: -89.203 tors. eta vs tors. theta energy: -195.435 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -2062.352443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.352443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.840558 (E_RNA) where: Base-Base interactions energy: -1415.891 where: short stacking energy: -607.802 Base-Backbone interact. energy: -1.060 local terms energy: -663.889407 where: bonds (distance) C4'-P energy: -117.705 bonds (distance) P-C4' energy: -128.479 flat angles C4'-P-C4' energy: -137.588 flat angles P-C4'-P energy: -106.872 tors. eta vs tors. theta energy: -173.245 Dist. restrs. and SS energy: 18.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -2113.329920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.329920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.191328 (E_RNA) where: Base-Base interactions energy: -1478.585 where: short stacking energy: -608.923 Base-Backbone interact. energy: -1.120 local terms energy: -643.485971 where: bonds (distance) C4'-P energy: -139.442 bonds (distance) P-C4' energy: -122.803 flat angles C4'-P-C4' energy: -130.297 flat angles P-C4'-P energy: -88.804 tors. eta vs tors. theta energy: -162.139 Dist. restrs. and SS energy: 9.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -1917.521527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.521527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.233058 (E_RNA) where: Base-Base interactions energy: -1364.145 where: short stacking energy: -562.624 Base-Backbone interact. energy: 2.409 local terms energy: -563.497307 where: bonds (distance) C4'-P energy: -120.284 bonds (distance) P-C4' energy: -99.981 flat angles C4'-P-C4' energy: -114.686 flat angles P-C4'-P energy: -72.840 tors. eta vs tors. theta energy: -155.707 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1690.236651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.236651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.697453 (E_RNA) where: Base-Base interactions energy: -1204.406 where: short stacking energy: -493.238 Base-Backbone interact. energy: 3.832 local terms energy: -512.123975 where: bonds (distance) C4'-P energy: -100.187 bonds (distance) P-C4' energy: -118.478 flat angles C4'-P-C4' energy: -103.401 flat angles P-C4'-P energy: -71.037 tors. eta vs tors. theta energy: -119.021 Dist. restrs. and SS energy: 22.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2562.542229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.542229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.704427 (E_RNA) where: Base-Base interactions energy: -1752.411 where: short stacking energy: -755.098 Base-Backbone interact. energy: -1.389 local terms energy: -812.905015 where: bonds (distance) C4'-P energy: -146.918 bonds (distance) P-C4' energy: -144.265 flat angles C4'-P-C4' energy: -174.693 flat angles P-C4'-P energy: -119.165 tors. eta vs tors. theta energy: -227.864 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -2444.746582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.746582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.758874 (E_RNA) where: Base-Base interactions energy: -1679.037 where: short stacking energy: -750.568 Base-Backbone interact. energy: -2.481 local terms energy: -772.240762 where: bonds (distance) C4'-P energy: -136.862 bonds (distance) P-C4' energy: -145.881 flat angles C4'-P-C4' energy: -164.781 flat angles P-C4'-P energy: -111.235 tors. eta vs tors. theta energy: -213.482 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: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -2350.843154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.843154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.506405 (E_RNA) where: Base-Base interactions energy: -1658.302 where: short stacking energy: -712.194 Base-Backbone interact. energy: -4.386 local terms energy: -694.818762 where: bonds (distance) C4'-P energy: -125.254 bonds (distance) P-C4' energy: -124.607 flat angles C4'-P-C4' energy: -148.534 flat angles P-C4'-P energy: -105.901 tors. eta vs tors. theta energy: -190.523 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -2233.459182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.459182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.118183 (E_RNA) where: Base-Base interactions energy: -1546.911 where: short stacking energy: -681.821 Base-Backbone interact. energy: -1.690 local terms energy: -692.518146 where: bonds (distance) C4'-P energy: -120.895 bonds (distance) P-C4' energy: -129.958 flat angles C4'-P-C4' energy: -147.739 flat angles P-C4'-P energy: -105.900 tors. eta vs tors. theta energy: -188.026 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -2141.677889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.677889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.119272 (E_RNA) where: Base-Base interactions energy: -1519.626 where: short stacking energy: -648.071 Base-Backbone interact. energy: -3.897 local terms energy: -632.596503 where: bonds (distance) C4'-P energy: -109.858 bonds (distance) P-C4' energy: -138.497 flat angles C4'-P-C4' energy: -133.999 flat angles P-C4'-P energy: -77.713 tors. eta vs tors. theta energy: -172.529 Dist. restrs. and SS energy: 14.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -2045.208945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.208945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.753461 (E_RNA) where: Base-Base interactions energy: -1424.363 where: short stacking energy: -615.835 Base-Backbone interact. energy: 4.032 local terms energy: -646.423386 where: bonds (distance) C4'-P energy: -114.859 bonds (distance) P-C4' energy: -128.915 flat angles C4'-P-C4' energy: -135.494 flat angles P-C4'-P energy: -92.905 tors. eta vs tors. theta energy: -174.251 Dist. restrs. and SS energy: 21.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -1903.514084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.514084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.393688 (E_RNA) where: Base-Base interactions energy: -1348.713 where: short stacking energy: -582.218 Base-Backbone interact. energy: -2.845 local terms energy: -566.835803 where: bonds (distance) C4'-P energy: -102.219 bonds (distance) P-C4' energy: -115.030 flat angles C4'-P-C4' energy: -126.045 flat angles P-C4'-P energy: -59.586 tors. eta vs tors. theta energy: -163.956 Dist. restrs. and SS energy: 14.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1676.352393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.352393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.721078 (E_RNA) where: Base-Base interactions energy: -1190.115 where: short stacking energy: -506.925 Base-Backbone interact. energy: 1.714 local terms energy: -512.319527 where: bonds (distance) C4'-P energy: -95.803 bonds (distance) P-C4' energy: -117.485 flat angles C4'-P-C4' energy: -105.201 flat angles P-C4'-P energy: -62.519 tors. eta vs tors. theta energy: -131.312 Dist. restrs. and SS energy: 24.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2552.015516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.015516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.478120 (E_RNA) where: Base-Base interactions energy: -1743.115 where: short stacking energy: -769.041 Base-Backbone interact. energy: -0.520 local terms energy: -813.842509 where: bonds (distance) C4'-P energy: -145.369 bonds (distance) P-C4' energy: -138.574 flat angles C4'-P-C4' energy: -179.276 flat angles P-C4'-P energy: -129.180 tors. eta vs tors. theta energy: -221.444 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -2418.234059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.234059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.134749 (E_RNA) where: Base-Base interactions energy: -1664.633 where: short stacking energy: -735.658 Base-Backbone interact. energy: -3.214 local terms energy: -758.288459 where: bonds (distance) C4'-P energy: -136.148 bonds (distance) P-C4' energy: -154.141 flat angles C4'-P-C4' energy: -150.488 flat angles P-C4'-P energy: -113.478 tors. eta vs tors. theta energy: -204.032 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -2366.680267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.680267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.932244 (E_RNA) where: Base-Base interactions energy: -1635.768 where: short stacking energy: -715.270 Base-Backbone interact. energy: -0.584 local terms energy: -738.580239 where: bonds (distance) C4'-P energy: -143.928 bonds (distance) P-C4' energy: -129.851 flat angles C4'-P-C4' energy: -159.540 flat angles P-C4'-P energy: -97.095 tors. eta vs tors. theta energy: -208.166 Dist. restrs. and SS energy: 8.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -2226.702256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.702256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.299275 (E_RNA) where: Base-Base interactions energy: -1551.796 where: short stacking energy: -693.919 Base-Backbone interact. energy: -0.849 local terms energy: -684.654239 where: bonds (distance) C4'-P energy: -138.415 bonds (distance) P-C4' energy: -127.215 flat angles C4'-P-C4' energy: -140.459 flat angles P-C4'-P energy: -77.726 tors. eta vs tors. theta energy: -200.840 Dist. restrs. and SS energy: 10.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -2191.011562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.011562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.890838 (E_RNA) where: Base-Base interactions energy: -1524.018 where: short stacking energy: -636.657 Base-Backbone interact. energy: -6.442 local terms energy: -664.430693 where: bonds (distance) C4'-P energy: -113.330 bonds (distance) P-C4' energy: -125.081 flat angles C4'-P-C4' energy: -151.840 flat angles P-C4'-P energy: -88.412 tors. eta vs tors. theta energy: -185.768 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -1992.439491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.439491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.704823 (E_RNA) where: Base-Base interactions energy: -1388.297 where: short stacking energy: -600.111 Base-Backbone interact. energy: -0.673 local terms energy: -622.734194 where: bonds (distance) C4'-P energy: -105.450 bonds (distance) P-C4' energy: -105.731 flat angles C4'-P-C4' energy: -143.616 flat angles P-C4'-P energy: -83.201 tors. eta vs tors. theta energy: -184.737 Dist. restrs. and SS energy: 19.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -1858.194531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.194531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.060001 (E_RNA) where: Base-Base interactions energy: -1317.150 where: short stacking energy: -551.697 Base-Backbone interact. energy: -0.214 local terms energy: -557.696466 where: bonds (distance) C4'-P energy: -107.830 bonds (distance) P-C4' energy: -103.442 flat angles C4'-P-C4' energy: -130.736 flat angles P-C4'-P energy: -71.919 tors. eta vs tors. theta energy: -143.769 Dist. restrs. and SS energy: 16.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1649.269153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.269153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.716281 (E_RNA) where: Base-Base interactions energy: -1151.668 where: short stacking energy: -467.666 Base-Backbone interact. energy: -1.566 local terms energy: -523.482695 where: bonds (distance) C4'-P energy: -113.838 bonds (distance) P-C4' energy: -117.993 flat angles C4'-P-C4' energy: -111.384 flat angles P-C4'-P energy: -72.129 tors. eta vs tors. theta energy: -108.139 Dist. restrs. and SS energy: 27.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2579.340269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.340269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.587952 (E_RNA) where: Base-Base interactions energy: -1783.109 where: short stacking energy: -794.155 Base-Backbone interact. energy: -2.356 local terms energy: -799.122362 where: bonds (distance) C4'-P energy: -141.642 bonds (distance) P-C4' energy: -137.171 flat angles C4'-P-C4' energy: -175.286 flat angles P-C4'-P energy: -123.104 tors. eta vs tors. theta energy: -221.919 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -2402.287261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.287261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.225199 (E_RNA) where: Base-Base interactions energy: -1673.290 where: short stacking energy: -716.826 Base-Backbone interact. energy: -2.338 local terms energy: -733.597124 where: bonds (distance) C4'-P energy: -135.314 bonds (distance) P-C4' energy: -145.482 flat angles C4'-P-C4' energy: -154.402 flat angles P-C4'-P energy: -103.448 tors. eta vs tors. theta energy: -194.951 Dist. restrs. and SS energy: 6.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -2395.998859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.998859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.555341 (E_RNA) where: Base-Base interactions energy: -1655.099 where: short stacking energy: -739.372 Base-Backbone interact. energy: 1.689 local terms energy: -751.145526 where: bonds (distance) C4'-P energy: -127.017 bonds (distance) P-C4' energy: -144.798 flat angles C4'-P-C4' energy: -164.195 flat angles P-C4'-P energy: -89.935 tors. eta vs tors. theta energy: -225.201 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -2233.372475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.372475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.700192 (E_RNA) where: Base-Base interactions energy: -1550.163 where: short stacking energy: -695.109 Base-Backbone interact. energy: -1.413 local terms energy: -691.124103 where: bonds (distance) C4'-P energy: -131.905 bonds (distance) P-C4' energy: -119.868 flat angles C4'-P-C4' energy: -143.418 flat angles P-C4'-P energy: -88.429 tors. eta vs tors. theta energy: -207.504 Dist. restrs. and SS energy: 9.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -2048.198334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.198334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.325632 (E_RNA) where: Base-Base interactions energy: -1425.096 where: short stacking energy: -628.872 Base-Backbone interact. energy: -3.446 local terms energy: -641.783619 where: bonds (distance) C4'-P energy: -126.208 bonds (distance) P-C4' energy: -129.019 flat angles C4'-P-C4' energy: -136.321 flat angles P-C4'-P energy: -76.169 tors. eta vs tors. theta energy: -174.066 Dist. restrs. and SS energy: 22.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -2051.204354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.204354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.672374 (E_RNA) where: Base-Base interactions energy: -1434.435 where: short stacking energy: -599.360 Base-Backbone interact. energy: -1.543 local terms energy: -626.694166 where: bonds (distance) C4'-P energy: -113.119 bonds (distance) P-C4' energy: -139.419 flat angles C4'-P-C4' energy: -143.298 flat angles P-C4'-P energy: -74.134 tors. eta vs tors. theta energy: -156.724 Dist. restrs. and SS energy: 11.468 (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: 3 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -1829.503315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.503315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.809044 (E_RNA) where: Base-Base interactions energy: -1261.838 where: short stacking energy: -542.729 Base-Backbone interact. energy: -1.319 local terms energy: -584.652296 where: bonds (distance) C4'-P energy: -95.738 bonds (distance) P-C4' energy: -141.789 flat angles C4'-P-C4' energy: -121.440 flat angles P-C4'-P energy: -65.315 tors. eta vs tors. theta energy: -160.371 Dist. restrs. and SS energy: 18.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1758.368843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.368843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.008887 (E_RNA) where: Base-Base interactions energy: -1221.078 where: short stacking energy: -487.971 Base-Backbone interact. energy: -1.561 local terms energy: -563.369780 where: bonds (distance) C4'-P energy: -107.677 bonds (distance) P-C4' energy: -116.761 flat angles C4'-P-C4' energy: -135.785 flat angles P-C4'-P energy: -86.664 tors. eta vs tors. theta energy: -116.483 Dist. restrs. and SS energy: 27.640 (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: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2546.154543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.154543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.514518 (E_RNA) where: Base-Base interactions energy: -1756.095 where: short stacking energy: -759.444 Base-Backbone interact. energy: -1.326 local terms energy: -793.093202 where: bonds (distance) C4'-P energy: -159.733 bonds (distance) P-C4' energy: -139.249 flat angles C4'-P-C4' energy: -161.460 flat angles P-C4'-P energy: -118.523 tors. eta vs tors. theta energy: -214.128 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -2449.946820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.946820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.971716 (E_RNA) where: Base-Base interactions energy: -1688.247 where: short stacking energy: -747.476 Base-Backbone interact. energy: -3.542 local terms energy: -768.182079 where: bonds (distance) C4'-P energy: -147.578 bonds (distance) P-C4' energy: -149.896 flat angles C4'-P-C4' energy: -151.317 flat angles P-C4'-P energy: -106.331 tors. eta vs tors. theta energy: -213.059 Dist. restrs. and SS energy: 10.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -2358.329071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.329071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.729138 (E_RNA) where: Base-Base interactions energy: -1630.408 where: short stacking energy: -719.551 Base-Backbone interact. energy: -3.227 local terms energy: -733.094080 where: bonds (distance) C4'-P energy: -117.380 bonds (distance) P-C4' energy: -137.460 flat angles C4'-P-C4' energy: -158.175 flat angles P-C4'-P energy: -111.123 tors. eta vs tors. theta energy: -208.957 Dist. restrs. and SS energy: 8.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -2169.405421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.405421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.384567 (E_RNA) where: Base-Base interactions energy: -1517.819 where: short stacking energy: -673.594 Base-Backbone interact. energy: -3.511 local terms energy: -659.054746 where: bonds (distance) C4'-P energy: -111.869 bonds (distance) P-C4' energy: -135.773 flat angles C4'-P-C4' energy: -137.298 flat angles P-C4'-P energy: -98.011 tors. eta vs tors. theta energy: -176.104 Dist. restrs. and SS energy: 10.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -2071.711829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.711829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.007061 (E_RNA) where: Base-Base interactions energy: -1412.604 where: short stacking energy: -627.604 Base-Backbone interact. energy: 5.394 local terms energy: -681.797152 where: bonds (distance) C4'-P energy: -137.845 bonds (distance) P-C4' energy: -132.753 flat angles C4'-P-C4' energy: -138.463 flat angles P-C4'-P energy: -97.337 tors. eta vs tors. theta energy: -175.399 Dist. restrs. and SS energy: 17.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -2018.879515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.879515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.074798 (E_RNA) where: Base-Base interactions energy: -1421.138 where: short stacking energy: -558.646 Base-Backbone interact. energy: -6.045 local terms energy: -599.892306 where: bonds (distance) C4'-P energy: -103.955 bonds (distance) P-C4' energy: -103.310 flat angles C4'-P-C4' energy: -148.699 flat angles P-C4'-P energy: -77.613 tors. eta vs tors. theta energy: -166.316 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -1964.583773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.583773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.648570 (E_RNA) where: Base-Base interactions energy: -1362.763 where: short stacking energy: -574.193 Base-Backbone interact. energy: -0.636 local terms energy: -610.249541 where: bonds (distance) C4'-P energy: -105.829 bonds (distance) P-C4' energy: -124.095 flat angles C4'-P-C4' energy: -145.639 flat angles P-C4'-P energy: -82.525 tors. eta vs tors. theta energy: -152.162 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1739.844838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.844838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.546312 (E_RNA) where: Base-Base interactions energy: -1196.797 where: short stacking energy: -509.028 Base-Backbone interact. energy: -3.253 local terms energy: -572.496692 where: bonds (distance) C4'-P energy: -133.374 bonds (distance) P-C4' energy: -105.173 flat angles C4'-P-C4' energy: -118.445 flat angles P-C4'-P energy: -86.803 tors. eta vs tors. theta energy: -128.701 Dist. restrs. and SS energy: 32.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2548.924039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.924039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.420232 (E_RNA) where: Base-Base interactions energy: -1749.659 where: short stacking energy: -752.441 Base-Backbone interact. energy: -2.961 local terms energy: -802.800069 where: bonds (distance) C4'-P energy: -146.512 bonds (distance) P-C4' energy: -145.726 flat angles C4'-P-C4' energy: -165.347 flat angles P-C4'-P energy: -120.682 tors. eta vs tors. theta energy: -224.534 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -2438.024338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.024338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.382799 (E_RNA) where: Base-Base interactions energy: -1704.211 where: short stacking energy: -724.796 Base-Backbone interact. energy: -3.738 local terms energy: -738.433813 where: bonds (distance) C4'-P energy: -139.298 bonds (distance) P-C4' energy: -134.740 flat angles C4'-P-C4' energy: -144.792 flat angles P-C4'-P energy: -105.738 tors. eta vs tors. theta energy: -213.865 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -2379.009932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.009932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.364443 (E_RNA) where: Base-Base interactions energy: -1640.227 where: short stacking energy: -725.783 Base-Backbone interact. energy: -2.304 local terms energy: -744.833181 where: bonds (distance) C4'-P energy: -140.897 bonds (distance) P-C4' energy: -130.629 flat angles C4'-P-C4' energy: -165.676 flat angles P-C4'-P energy: -98.389 tors. eta vs tors. theta energy: -209.242 Dist. restrs. and SS energy: 8.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -2220.535262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.535262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.600158 (E_RNA) where: Base-Base interactions energy: -1513.105 where: short stacking energy: -658.554 Base-Backbone interact. energy: -1.980 local terms energy: -712.515186 where: bonds (distance) C4'-P energy: -130.509 bonds (distance) P-C4' energy: -135.332 flat angles C4'-P-C4' energy: -146.714 flat angles P-C4'-P energy: -100.319 tors. eta vs tors. theta energy: -199.641 Dist. restrs. and SS energy: 7.065 (S_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: 346 Temperature: 1.157143 Total energy: -2097.764774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.764774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.233415 (E_RNA) where: Base-Base interactions energy: -1452.429 where: short stacking energy: -626.129 Base-Backbone interact. energy: -3.339 local terms energy: -661.465912 where: bonds (distance) C4'-P energy: -117.649 bonds (distance) P-C4' energy: -120.464 flat angles C4'-P-C4' energy: -155.582 flat angles P-C4'-P energy: -89.489 tors. eta vs tors. theta energy: -178.282 Dist. restrs. and SS energy: 19.469 (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: 1 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -2049.585515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.585515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.348056 (E_RNA) where: Base-Base interactions energy: -1453.246 where: short stacking energy: -587.013 Base-Backbone interact. energy: -0.891 local terms energy: -612.211233 where: bonds (distance) C4'-P energy: -126.400 bonds (distance) P-C4' energy: -135.574 flat angles C4'-P-C4' energy: -128.341 flat angles P-C4'-P energy: -65.251 tors. eta vs tors. theta energy: -156.645 Dist. restrs. and SS energy: 16.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -1951.031284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.031284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.371682 (E_RNA) where: Base-Base interactions energy: -1367.404 where: short stacking energy: -595.404 Base-Backbone interact. energy: -1.764 local terms energy: -596.203774 where: bonds (distance) C4'-P energy: -134.282 bonds (distance) P-C4' energy: -101.640 flat angles C4'-P-C4' energy: -123.561 flat angles P-C4'-P energy: -70.248 tors. eta vs tors. theta energy: -166.472 Dist. restrs. and SS energy: 14.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1666.444065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.444065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.773981 (E_RNA) where: Base-Base interactions energy: -1170.374 where: short stacking energy: -481.323 Base-Backbone interact. energy: -1.617 local terms energy: -516.783732 where: bonds (distance) C4'-P energy: -121.560 bonds (distance) P-C4' energy: -107.756 flat angles C4'-P-C4' energy: -115.783 flat angles P-C4'-P energy: -56.311 tors. eta vs tors. theta energy: -115.375 Dist. restrs. and SS energy: 22.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2514.217669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.217669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.207946 (E_RNA) where: Base-Base interactions energy: -1723.712 where: short stacking energy: -753.784 Base-Backbone interact. energy: -2.312 local terms energy: -794.184127 where: bonds (distance) C4'-P energy: -144.377 bonds (distance) P-C4' energy: -147.016 flat angles C4'-P-C4' energy: -162.528 flat angles P-C4'-P energy: -126.799 tors. eta vs tors. theta energy: -213.464 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -2428.805184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.805184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.041321 (E_RNA) where: Base-Base interactions energy: -1685.771 where: short stacking energy: -737.220 Base-Backbone interact. energy: -2.090 local terms energy: -748.180292 where: bonds (distance) C4'-P energy: -136.647 bonds (distance) P-C4' energy: -152.186 flat angles C4'-P-C4' energy: -165.219 flat angles P-C4'-P energy: -98.510 tors. eta vs tors. theta energy: -195.618 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -2330.489576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.489576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.655527 (E_RNA) where: Base-Base interactions energy: -1611.825 where: short stacking energy: -713.079 Base-Backbone interact. energy: -6.206 local terms energy: -722.624796 where: bonds (distance) C4'-P energy: -121.089 bonds (distance) P-C4' energy: -129.848 flat angles C4'-P-C4' energy: -154.672 flat angles P-C4'-P energy: -100.814 tors. eta vs tors. theta energy: -216.202 Dist. restrs. and SS energy: 10.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -2209.564494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.564494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.799370 (E_RNA) where: Base-Base interactions energy: -1498.683 where: short stacking energy: -664.937 Base-Backbone interact. energy: -2.458 local terms energy: -715.657737 where: bonds (distance) C4'-P energy: -147.761 bonds (distance) P-C4' energy: -142.758 flat angles C4'-P-C4' energy: -147.238 flat angles P-C4'-P energy: -91.173 tors. eta vs tors. theta energy: -186.728 Dist. restrs. and SS energy: 7.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -2135.184395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.184395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.718240 (E_RNA) where: Base-Base interactions energy: -1475.831 where: short stacking energy: -649.871 Base-Backbone interact. energy: 0.167 local terms energy: -682.054492 where: bonds (distance) C4'-P energy: -107.821 bonds (distance) P-C4' energy: -143.405 flat angles C4'-P-C4' energy: -142.710 flat angles P-C4'-P energy: -94.256 tors. eta vs tors. theta energy: -193.863 Dist. restrs. and SS energy: 22.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -2030.402221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.402221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.579592 (E_RNA) where: Base-Base interactions energy: -1437.608 where: short stacking energy: -611.292 Base-Backbone interact. energy: 1.172 local terms energy: -606.143577 where: bonds (distance) C4'-P energy: -120.962 bonds (distance) P-C4' energy: -118.264 flat angles C4'-P-C4' energy: -133.189 flat angles P-C4'-P energy: -79.486 tors. eta vs tors. theta energy: -154.243 Dist. restrs. and SS energy: 12.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -1919.056061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.056061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.383182 (E_RNA) where: Base-Base interactions energy: -1344.944 where: short stacking energy: -591.845 Base-Backbone interact. energy: -2.369 local terms energy: -589.070332 where: bonds (distance) C4'-P energy: -118.236 bonds (distance) P-C4' energy: -90.680 flat angles C4'-P-C4' energy: -112.268 flat angles P-C4'-P energy: -91.016 tors. eta vs tors. theta energy: -176.870 Dist. restrs. and SS energy: 17.327 (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: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1718.053190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.053190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.244319 (E_RNA) where: Base-Base interactions energy: -1205.003 where: short stacking energy: -485.817 Base-Backbone interact. energy: -1.070 local terms energy: -530.170826 where: bonds (distance) C4'-P energy: -94.168 bonds (distance) P-C4' energy: -119.682 flat angles C4'-P-C4' energy: -133.497 flat angles P-C4'-P energy: -64.954 tors. eta vs tors. theta energy: -117.870 Dist. restrs. and SS energy: 18.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2556.459655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.459655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.734817 (E_RNA) where: Base-Base interactions energy: -1758.903 where: short stacking energy: -781.323 Base-Backbone interact. energy: -2.227 local terms energy: -800.605238 where: bonds (distance) C4'-P energy: -144.919 bonds (distance) P-C4' energy: -139.956 flat angles C4'-P-C4' energy: -173.468 flat angles P-C4'-P energy: -116.803 tors. eta vs tors. theta energy: -225.459 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: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -2436.979637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.979637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.817377 (E_RNA) where: Base-Base interactions energy: -1693.017 where: short stacking energy: -749.188 Base-Backbone interact. energy: -4.967 local terms energy: -745.834156 where: bonds (distance) C4'-P energy: -127.043 bonds (distance) P-C4' energy: -144.836 flat angles C4'-P-C4' energy: -162.298 flat angles P-C4'-P energy: -106.905 tors. eta vs tors. theta energy: -204.753 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -2341.349954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.349954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.811601 (E_RNA) where: Base-Base interactions energy: -1631.809 where: short stacking energy: -715.139 Base-Backbone interact. energy: -4.277 local terms energy: -713.724986 where: bonds (distance) C4'-P energy: -119.445 bonds (distance) P-C4' energy: -138.876 flat angles C4'-P-C4' energy: -147.470 flat angles P-C4'-P energy: -100.872 tors. eta vs tors. theta energy: -207.062 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: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -2225.536255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.536255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.704427 (E_RNA) where: Base-Base interactions energy: -1533.957 where: short stacking energy: -668.669 Base-Backbone interact. energy: -3.045 local terms energy: -695.702064 where: bonds (distance) C4'-P energy: -118.282 bonds (distance) P-C4' energy: -141.849 flat angles C4'-P-C4' energy: -155.775 flat angles P-C4'-P energy: -82.522 tors. eta vs tors. theta energy: -197.274 Dist. restrs. and SS energy: 7.168 (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: 8 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -2120.127015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.127015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.599591 (E_RNA) where: Base-Base interactions energy: -1488.576 where: short stacking energy: -656.742 Base-Backbone interact. energy: -0.703 local terms energy: -648.321061 where: bonds (distance) C4'-P energy: -100.978 bonds (distance) P-C4' energy: -124.572 flat angles C4'-P-C4' energy: -151.600 flat angles P-C4'-P energy: -84.483 tors. eta vs tors. theta energy: -186.688 Dist. restrs. and SS energy: 17.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -1985.801635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.801635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.898917 (E_RNA) where: Base-Base interactions energy: -1402.831 where: short stacking energy: -566.041 Base-Backbone interact. energy: -1.651 local terms energy: -594.417405 where: bonds (distance) C4'-P energy: -121.922 bonds (distance) P-C4' energy: -107.275 flat angles C4'-P-C4' energy: -143.966 flat angles P-C4'-P energy: -68.153 tors. eta vs tors. theta energy: -153.102 Dist. restrs. and SS energy: 13.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -1862.598740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.598740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.819802 (E_RNA) where: Base-Base interactions energy: -1290.278 where: short stacking energy: -548.391 Base-Backbone interact. energy: -4.129 local terms energy: -583.412672 where: bonds (distance) C4'-P energy: -98.591 bonds (distance) P-C4' energy: -115.990 flat angles C4'-P-C4' energy: -136.144 flat angles P-C4'-P energy: -68.476 tors. eta vs tors. theta energy: -164.213 Dist. restrs. and SS energy: 15.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1730.360597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.360597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.483677 (E_RNA) where: Base-Base interactions energy: -1227.903 where: short stacking energy: -499.364 Base-Backbone interact. energy: -3.380 local terms energy: -514.201082 where: bonds (distance) C4'-P energy: -87.256 bonds (distance) P-C4' energy: -108.547 flat angles C4'-P-C4' energy: -114.696 flat angles P-C4'-P energy: -78.646 tors. eta vs tors. theta energy: -125.056 Dist. restrs. and SS energy: 15.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2497.022676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.022676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.703229 (E_RNA) where: Base-Base interactions energy: -1740.146 where: short stacking energy: -771.998 Base-Backbone interact. energy: -2.528 local terms energy: -760.029721 where: bonds (distance) C4'-P energy: -145.523 bonds (distance) P-C4' energy: -137.497 flat angles C4'-P-C4' energy: -152.637 flat angles P-C4'-P energy: -104.027 tors. eta vs tors. theta energy: -220.346 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: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -2415.229935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.229935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.257892 (E_RNA) where: Base-Base interactions energy: -1691.461 where: short stacking energy: -740.756 Base-Backbone interact. energy: 1.041 local terms energy: -731.837714 where: bonds (distance) C4'-P energy: -143.692 bonds (distance) P-C4' energy: -131.568 flat angles C4'-P-C4' energy: -148.027 flat angles P-C4'-P energy: -100.088 tors. eta vs tors. theta energy: -208.462 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -2364.349568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.349568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.261333 (E_RNA) where: Base-Base interactions energy: -1609.307 where: short stacking energy: -707.620 Base-Backbone interact. energy: -5.421 local terms energy: -763.533864 where: bonds (distance) C4'-P energy: -148.826 bonds (distance) P-C4' energy: -132.739 flat angles C4'-P-C4' energy: -162.280 flat angles P-C4'-P energy: -114.247 tors. eta vs tors. theta energy: -205.441 Dist. restrs. and SS energy: 13.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -2219.014671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.014671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.051553 (E_RNA) where: Base-Base interactions energy: -1543.963 where: short stacking energy: -670.446 Base-Backbone interact. energy: 0.213 local terms energy: -683.301850 where: bonds (distance) C4'-P energy: -131.570 bonds (distance) P-C4' energy: -120.136 flat angles C4'-P-C4' energy: -137.312 flat angles P-C4'-P energy: -95.480 tors. eta vs tors. theta energy: -198.804 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -2105.784190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.784190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.525409 (E_RNA) where: Base-Base interactions energy: -1465.473 where: short stacking energy: -617.028 Base-Backbone interact. energy: -2.979 local terms energy: -658.073083 where: bonds (distance) C4'-P energy: -118.746 bonds (distance) P-C4' energy: -113.945 flat angles C4'-P-C4' energy: -151.933 flat angles P-C4'-P energy: -88.106 tors. eta vs tors. theta energy: -185.343 Dist. restrs. and SS energy: 20.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -2010.708545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.708545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.806384 (E_RNA) where: Base-Base interactions energy: -1393.015 where: short stacking energy: -554.108 Base-Backbone interact. energy: 1.135 local terms energy: -625.926486 where: bonds (distance) C4'-P energy: -125.476 bonds (distance) P-C4' energy: -123.686 flat angles C4'-P-C4' energy: -134.789 flat angles P-C4'-P energy: -78.747 tors. eta vs tors. theta energy: -163.228 Dist. restrs. and SS energy: 7.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -1888.043584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.043584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.497824 (E_RNA) where: Base-Base interactions energy: -1330.083 where: short stacking energy: -546.945 Base-Backbone interact. energy: -1.927 local terms energy: -575.487969 where: bonds (distance) C4'-P energy: -101.692 bonds (distance) P-C4' energy: -116.969 flat angles C4'-P-C4' energy: -128.733 flat angles P-C4'-P energy: -79.355 tors. eta vs tors. theta energy: -148.738 Dist. restrs. and SS energy: 19.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1728.016646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.016646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.907105 (E_RNA) where: Base-Base interactions energy: -1244.534 where: short stacking energy: -503.884 Base-Backbone interact. energy: -1.109 local terms energy: -508.263427 where: bonds (distance) C4'-P energy: -101.229 bonds (distance) P-C4' energy: -94.622 flat angles C4'-P-C4' energy: -116.140 flat angles P-C4'-P energy: -72.923 tors. eta vs tors. theta energy: -123.349 Dist. restrs. and SS energy: 25.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2511.069045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.069045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.522298 (E_RNA) where: Base-Base interactions energy: -1719.019 where: short stacking energy: -749.582 Base-Backbone interact. energy: -2.020 local terms energy: -795.482982 where: bonds (distance) C4'-P energy: -143.120 bonds (distance) P-C4' energy: -153.430 flat angles C4'-P-C4' energy: -170.363 flat angles P-C4'-P energy: -112.121 tors. eta vs tors. theta energy: -216.449 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -2423.271112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.271112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.641965 (E_RNA) where: Base-Base interactions energy: -1701.699 where: short stacking energy: -737.678 Base-Backbone interact. energy: -4.116 local terms energy: -725.826872 where: bonds (distance) C4'-P energy: -127.413 bonds (distance) P-C4' energy: -137.592 flat angles C4'-P-C4' energy: -156.697 flat angles P-C4'-P energy: -104.936 tors. eta vs tors. theta energy: -199.189 Dist. restrs. and SS energy: 8.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -2339.333618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.333618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.971032 (E_RNA) where: Base-Base interactions energy: -1626.348 where: short stacking energy: -715.804 Base-Backbone interact. energy: -2.844 local terms energy: -724.778976 where: bonds (distance) C4'-P energy: -123.767 bonds (distance) P-C4' energy: -138.562 flat angles C4'-P-C4' energy: -162.049 flat angles P-C4'-P energy: -94.784 tors. eta vs tors. theta energy: -205.617 Dist. restrs. and SS energy: 14.637 (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: 4 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -2184.664052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.664052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.993536 (E_RNA) where: Base-Base interactions energy: -1498.283 where: short stacking energy: -638.709 Base-Backbone interact. energy: -2.045 local terms energy: -692.666206 where: bonds (distance) C4'-P energy: -136.991 bonds (distance) P-C4' energy: -152.505 flat angles C4'-P-C4' energy: -128.747 flat angles P-C4'-P energy: -82.412 tors. eta vs tors. theta energy: -192.011 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: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -2127.538851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.538851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.264962 (E_RNA) where: Base-Base interactions energy: -1487.530 where: short stacking energy: -668.748 Base-Backbone interact. energy: -2.714 local terms energy: -656.021726 where: bonds (distance) C4'-P energy: -113.491 bonds (distance) P-C4' energy: -131.792 flat angles C4'-P-C4' energy: -147.442 flat angles P-C4'-P energy: -79.318 tors. eta vs tors. theta energy: -183.979 Dist. restrs. and SS energy: 18.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -1987.952026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.952026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.787980 (E_RNA) where: Base-Base interactions energy: -1402.332 where: short stacking energy: -546.402 Base-Backbone interact. energy: 0.107 local terms energy: -598.562358 where: bonds (distance) C4'-P energy: -126.879 bonds (distance) P-C4' energy: -118.830 flat angles C4'-P-C4' energy: -109.793 flat angles P-C4'-P energy: -92.791 tors. eta vs tors. theta energy: -150.269 Dist. restrs. and SS energy: 12.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -1905.309259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.309259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.244261 (E_RNA) where: Base-Base interactions energy: -1320.267 where: short stacking energy: -560.087 Base-Backbone interact. energy: -1.673 local terms energy: -594.304025 where: bonds (distance) C4'-P energy: -121.112 bonds (distance) P-C4' energy: -101.156 flat angles C4'-P-C4' energy: -137.483 flat angles P-C4'-P energy: -73.695 tors. eta vs tors. theta energy: -160.857 Dist. restrs. and SS energy: 10.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1729.530210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.530210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.469124 (E_RNA) where: Base-Base interactions energy: -1242.450 where: short stacking energy: -521.342 Base-Backbone interact. energy: 13.730 local terms energy: -528.748562 where: bonds (distance) C4'-P energy: -116.980 bonds (distance) P-C4' energy: -117.321 flat angles C4'-P-C4' energy: -120.355 flat angles P-C4'-P energy: -51.937 tors. eta vs tors. theta energy: -122.155 Dist. restrs. and SS energy: 27.939 (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: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2543.325557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.325557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.402047 (E_RNA) where: Base-Base interactions energy: -1754.350 where: short stacking energy: -770.549 Base-Backbone interact. energy: -2.030 local terms energy: -791.022705 where: bonds (distance) C4'-P energy: -150.092 bonds (distance) P-C4' energy: -147.271 flat angles C4'-P-C4' energy: -165.462 flat angles P-C4'-P energy: -103.391 tors. eta vs tors. theta energy: -224.806 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: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -2467.086259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.086259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.140062 (E_RNA) where: Base-Base interactions energy: -1757.072 where: short stacking energy: -747.717 Base-Backbone interact. energy: -2.213 local terms energy: -715.854919 where: bonds (distance) C4'-P energy: -118.399 bonds (distance) P-C4' energy: -135.119 flat angles C4'-P-C4' energy: -158.280 flat angles P-C4'-P energy: -98.498 tors. eta vs tors. theta energy: -205.558 Dist. restrs. and SS energy: 8.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -2333.029837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.029837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.741253 (E_RNA) where: Base-Base interactions energy: -1631.265 where: short stacking energy: -717.688 Base-Backbone interact. energy: -3.295 local terms energy: -709.181406 where: bonds (distance) C4'-P energy: -112.320 bonds (distance) P-C4' energy: -133.180 flat angles C4'-P-C4' energy: -157.798 flat angles P-C4'-P energy: -106.839 tors. eta vs tors. theta energy: -199.045 Dist. restrs. and SS energy: 10.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -2234.237180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.237180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.138264 (E_RNA) where: Base-Base interactions energy: -1552.327 where: short stacking energy: -652.269 Base-Backbone interact. energy: -1.983 local terms energy: -683.827927 where: bonds (distance) C4'-P energy: -119.980 bonds (distance) P-C4' energy: -122.916 flat angles C4'-P-C4' energy: -149.847 flat angles P-C4'-P energy: -94.675 tors. eta vs tors. theta energy: -196.410 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: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -2144.287135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.287135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.433536 (E_RNA) where: Base-Base interactions energy: -1509.667 where: short stacking energy: -644.083 Base-Backbone interact. energy: -2.357 local terms energy: -644.409004 where: bonds (distance) C4'-P energy: -135.170 bonds (distance) P-C4' energy: -98.213 flat angles C4'-P-C4' energy: -131.994 flat angles P-C4'-P energy: -95.956 tors. eta vs tors. theta energy: -183.077 Dist. restrs. and SS energy: 12.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -2041.301767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.301767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.149567 (E_RNA) where: Base-Base interactions energy: -1426.151 where: short stacking energy: -617.237 Base-Backbone interact. energy: -0.881 local terms energy: -627.117687 where: bonds (distance) C4'-P energy: -101.071 bonds (distance) P-C4' energy: -139.373 flat angles C4'-P-C4' energy: -140.029 flat angles P-C4'-P energy: -78.484 tors. eta vs tors. theta energy: -168.162 Dist. restrs. and SS energy: 12.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -1969.361124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.361124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.756385 (E_RNA) where: Base-Base interactions energy: -1380.587 where: short stacking energy: -622.388 Base-Backbone interact. energy: 3.564 local terms energy: -608.733910 where: bonds (distance) C4'-P energy: -105.591 bonds (distance) P-C4' energy: -134.939 flat angles C4'-P-C4' energy: -124.306 flat angles P-C4'-P energy: -79.497 tors. eta vs tors. theta energy: -164.401 Dist. restrs. and SS energy: 16.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1663.484791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.484791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.894881 (E_RNA) where: Base-Base interactions energy: -1155.195 where: short stacking energy: -464.029 Base-Backbone interact. energy: -2.471 local terms energy: -532.229345 where: bonds (distance) C4'-P energy: -132.646 bonds (distance) P-C4' energy: -115.822 flat angles C4'-P-C4' energy: -117.139 flat angles P-C4'-P energy: -62.847 tors. eta vs tors. theta energy: -103.776 Dist. restrs. and SS energy: 26.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2525.787183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.787183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.019369 (E_RNA) where: Base-Base interactions energy: -1760.894 where: short stacking energy: -764.576 Base-Backbone interact. energy: -2.027 local terms energy: -767.098534 where: bonds (distance) C4'-P energy: -143.848 bonds (distance) P-C4' energy: -137.263 flat angles C4'-P-C4' energy: -162.182 flat angles P-C4'-P energy: -100.393 tors. eta vs tors. theta energy: -223.412 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: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -2485.512814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.512814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.721952 (E_RNA) where: Base-Base interactions energy: -1777.955 where: short stacking energy: -762.378 Base-Backbone interact. energy: -2.794 local terms energy: -711.973268 where: bonds (distance) C4'-P energy: -121.437 bonds (distance) P-C4' energy: -120.122 flat angles C4'-P-C4' energy: -159.416 flat angles P-C4'-P energy: -104.325 tors. eta vs tors. theta energy: -206.673 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -2403.117577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.117577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.354866 (E_RNA) where: Base-Base interactions energy: -1667.900 where: short stacking energy: -723.490 Base-Backbone interact. energy: -2.893 local terms energy: -739.562214 where: bonds (distance) C4'-P energy: -139.222 bonds (distance) P-C4' energy: -132.126 flat angles C4'-P-C4' energy: -150.728 flat angles P-C4'-P energy: -103.169 tors. eta vs tors. theta energy: -214.318 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -2226.570504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.570504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.824868 (E_RNA) where: Base-Base interactions energy: -1504.390 where: short stacking energy: -643.164 Base-Backbone interact. energy: -3.049 local terms energy: -724.385319 where: bonds (distance) C4'-P energy: -137.669 bonds (distance) P-C4' energy: -136.115 flat angles C4'-P-C4' energy: -157.637 flat angles P-C4'-P energy: -95.883 tors. eta vs tors. theta energy: -197.081 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -2076.015461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.015461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.222390 (E_RNA) where: Base-Base interactions energy: -1430.897 where: short stacking energy: -636.149 Base-Backbone interact. energy: -2.148 local terms energy: -655.176607 where: bonds (distance) C4'-P energy: -118.411 bonds (distance) P-C4' energy: -128.230 flat angles C4'-P-C4' energy: -147.046 flat angles P-C4'-P energy: -82.495 tors. eta vs tors. theta energy: -178.994 Dist. restrs. and SS energy: 12.207 (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: 1 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -1981.797841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.797841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.320560 (E_RNA) where: Base-Base interactions energy: -1387.494 where: short stacking energy: -570.932 Base-Backbone interact. energy: -4.632 local terms energy: -601.194720 where: bonds (distance) C4'-P energy: -105.814 bonds (distance) P-C4' energy: -115.361 flat angles C4'-P-C4' energy: -141.461 flat angles P-C4'-P energy: -70.414 tors. eta vs tors. theta energy: -168.145 Dist. restrs. and SS energy: 11.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -1871.439676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.439676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.410128 (E_RNA) where: Base-Base interactions energy: -1331.102 where: short stacking energy: -526.226 Base-Backbone interact. energy: -1.347 local terms energy: -551.960703 where: bonds (distance) C4'-P energy: -106.782 bonds (distance) P-C4' energy: -83.300 flat angles C4'-P-C4' energy: -130.500 flat angles P-C4'-P energy: -76.657 tors. eta vs tors. theta energy: -154.722 Dist. restrs. and SS energy: 12.970 (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: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1697.954283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.954283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.019819 (E_RNA) where: Base-Base interactions energy: -1200.187 where: short stacking energy: -469.730 Base-Backbone interact. energy: 0.081 local terms energy: -520.914031 where: bonds (distance) C4'-P energy: -107.150 bonds (distance) P-C4' energy: -112.225 flat angles C4'-P-C4' energy: -116.457 flat angles P-C4'-P energy: -67.485 tors. eta vs tors. theta energy: -117.597 Dist. restrs. and SS energy: 23.066 (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: 353 Temperature: 0.900000 Total energy: -2513.693523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.693523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.486654 (E_RNA) where: Base-Base interactions energy: -1738.580 where: short stacking energy: -761.651 Base-Backbone interact. energy: -1.329 local terms energy: -777.578075 where: bonds (distance) C4'-P energy: -148.496 bonds (distance) P-C4' energy: -145.657 flat angles C4'-P-C4' energy: -170.705 flat angles P-C4'-P energy: -100.283 tors. eta vs tors. theta energy: -212.437 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -2463.359606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.359606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.286140 (E_RNA) where: Base-Base interactions energy: -1719.496 where: short stacking energy: -740.108 Base-Backbone interact. energy: -0.263 local terms energy: -751.527211 where: bonds (distance) C4'-P energy: -125.583 bonds (distance) P-C4' energy: -131.406 flat angles C4'-P-C4' energy: -173.639 flat angles P-C4'-P energy: -113.902 tors. eta vs tors. theta energy: -206.997 Dist. restrs. and SS energy: 7.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -2371.538159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.538159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.830952 (E_RNA) where: Base-Base interactions energy: -1645.734 where: short stacking energy: -711.012 Base-Backbone interact. energy: -0.147 local terms energy: -735.950717 where: bonds (distance) C4'-P energy: -145.851 bonds (distance) P-C4' energy: -132.499 flat angles C4'-P-C4' energy: -166.420 flat angles P-C4'-P energy: -78.531 tors. eta vs tors. theta energy: -212.650 Dist. restrs. and SS energy: 10.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -2230.303699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.303699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.489001 (E_RNA) where: Base-Base interactions energy: -1525.859 where: short stacking energy: -664.693 Base-Backbone interact. energy: -1.843 local terms energy: -709.787534 where: bonds (distance) C4'-P energy: -129.334 bonds (distance) P-C4' energy: -132.394 flat angles C4'-P-C4' energy: -153.614 flat angles P-C4'-P energy: -93.933 tors. eta vs tors. theta energy: -200.512 Dist. restrs. and SS energy: 7.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -2133.717070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.717070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.099664 (E_RNA) where: Base-Base interactions energy: -1475.529 where: short stacking energy: -641.250 Base-Backbone interact. energy: 4.453 local terms energy: -679.024009 where: bonds (distance) C4'-P energy: -126.495 bonds (distance) P-C4' energy: -148.523 flat angles C4'-P-C4' energy: -139.209 flat angles P-C4'-P energy: -77.250 tors. eta vs tors. theta energy: -187.546 Dist. restrs. and SS energy: 16.383 (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: 1 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -2008.125914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.125914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.877108 (E_RNA) where: Base-Base interactions energy: -1399.960 where: short stacking energy: -587.892 Base-Backbone interact. energy: 3.143 local terms energy: -624.059878 where: bonds (distance) C4'-P energy: -123.214 bonds (distance) P-C4' energy: -137.569 flat angles C4'-P-C4' energy: -144.131 flat angles P-C4'-P energy: -58.265 tors. eta vs tors. theta energy: -160.882 Dist. restrs. and SS energy: 12.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -1911.215733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.215733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.965759 (E_RNA) where: Base-Base interactions energy: -1328.696 where: short stacking energy: -600.834 Base-Backbone interact. energy: -1.148 local terms energy: -593.121452 where: bonds (distance) C4'-P energy: -112.891 bonds (distance) P-C4' energy: -107.210 flat angles C4'-P-C4' energy: -130.152 flat angles P-C4'-P energy: -72.524 tors. eta vs tors. theta energy: -170.344 Dist. restrs. and SS energy: 11.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1702.815957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.815957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.583047 (E_RNA) where: Base-Base interactions energy: -1196.328 where: short stacking energy: -484.139 Base-Backbone interact. energy: -0.434 local terms energy: -530.821161 where: bonds (distance) C4'-P energy: -128.194 bonds (distance) P-C4' energy: -83.834 flat angles C4'-P-C4' energy: -113.572 flat angles P-C4'-P energy: -72.780 tors. eta vs tors. theta energy: -132.441 Dist. restrs. and SS energy: 24.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2533.022525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.022525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.222392 (E_RNA) where: Base-Base interactions energy: -1744.839 where: short stacking energy: -739.784 Base-Backbone interact. energy: -5.734 local terms energy: -788.649367 where: bonds (distance) C4'-P energy: -132.494 bonds (distance) P-C4' energy: -162.437 flat angles C4'-P-C4' energy: -164.179 flat angles P-C4'-P energy: -115.616 tors. eta vs tors. theta energy: -213.923 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -2463.535215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.535215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.539135 (E_RNA) where: Base-Base interactions energy: -1699.503 where: short stacking energy: -741.045 Base-Backbone interact. energy: -3.509 local terms energy: -763.527693 where: bonds (distance) C4'-P energy: -132.560 bonds (distance) P-C4' energy: -130.319 flat angles C4'-P-C4' energy: -163.465 flat angles P-C4'-P energy: -120.580 tors. eta vs tors. theta energy: -216.604 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: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -2405.914282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.914282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.471131 (E_RNA) where: Base-Base interactions energy: -1655.282 where: short stacking energy: -732.066 Base-Backbone interact. energy: -0.342 local terms energy: -758.846737 where: bonds (distance) C4'-P energy: -140.934 bonds (distance) P-C4' energy: -125.070 flat angles C4'-P-C4' energy: -160.554 flat angles P-C4'-P energy: -114.889 tors. eta vs tors. theta energy: -217.400 Dist. restrs. and SS energy: 8.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -2195.182659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.182659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.103768 (E_RNA) where: Base-Base interactions energy: -1529.311 where: short stacking energy: -677.168 Base-Backbone interact. energy: -1.897 local terms energy: -669.896069 where: bonds (distance) C4'-P energy: -120.491 bonds (distance) P-C4' energy: -139.596 flat angles C4'-P-C4' energy: -135.492 flat angles P-C4'-P energy: -66.553 tors. eta vs tors. theta energy: -207.764 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -2109.120703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.120703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.160207 (E_RNA) where: Base-Base interactions energy: -1471.567 where: short stacking energy: -648.140 Base-Backbone interact. energy: 2.139 local terms energy: -653.731634 where: bonds (distance) C4'-P energy: -109.764 bonds (distance) P-C4' energy: -123.090 flat angles C4'-P-C4' energy: -147.578 flat angles P-C4'-P energy: -90.107 tors. eta vs tors. theta energy: -183.192 Dist. restrs. and SS energy: 14.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -1960.007813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.007813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.844997 (E_RNA) where: Base-Base interactions energy: -1428.247 where: short stacking energy: -562.617 Base-Backbone interact. energy: -3.346 local terms energy: -544.252144 where: bonds (distance) C4'-P energy: -99.885 bonds (distance) P-C4' energy: -101.074 flat angles C4'-P-C4' energy: -116.978 flat angles P-C4'-P energy: -72.060 tors. eta vs tors. theta energy: -154.254 Dist. restrs. and SS energy: 15.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -1935.049050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.049050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.570327 (E_RNA) where: Base-Base interactions energy: -1376.430 where: short stacking energy: -603.963 Base-Backbone interact. energy: -3.828 local terms energy: -568.312377 where: bonds (distance) C4'-P energy: -108.438 bonds (distance) P-C4' energy: -90.598 flat angles C4'-P-C4' energy: -118.519 flat angles P-C4'-P energy: -69.602 tors. eta vs tors. theta energy: -181.154 Dist. restrs. and SS energy: 13.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1726.564217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.564217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.451006 (E_RNA) where: Base-Base interactions energy: -1233.947 where: short stacking energy: -507.269 Base-Backbone interact. energy: 1.942 local terms energy: -526.445775 where: bonds (distance) C4'-P energy: -101.707 bonds (distance) P-C4' energy: -116.276 flat angles C4'-P-C4' energy: -117.385 flat angles P-C4'-P energy: -71.965 tors. eta vs tors. theta energy: -119.113 Dist. restrs. and SS energy: 31.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2515.116331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.116331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.773518 (E_RNA) where: Base-Base interactions energy: -1733.567 where: short stacking energy: -739.757 Base-Backbone interact. energy: -1.606 local terms energy: -787.600302 where: bonds (distance) C4'-P energy: -141.250 bonds (distance) P-C4' energy: -149.975 flat angles C4'-P-C4' energy: -167.102 flat angles P-C4'-P energy: -111.500 tors. eta vs tors. theta energy: -217.772 Dist. restrs. and SS energy: 7.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -2464.289341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.289341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.785125 (E_RNA) where: Base-Base interactions energy: -1696.234 where: short stacking energy: -757.175 Base-Backbone interact. energy: -0.763 local terms energy: -770.788286 where: bonds (distance) C4'-P energy: -135.803 bonds (distance) P-C4' energy: -131.715 flat angles C4'-P-C4' energy: -173.180 flat angles P-C4'-P energy: -108.677 tors. eta vs tors. theta energy: -221.413 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: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -2395.297687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.297687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.095258 (E_RNA) where: Base-Base interactions energy: -1680.255 where: short stacking energy: -727.933 Base-Backbone interact. energy: -4.030 local terms energy: -719.810004 where: bonds (distance) C4'-P energy: -115.031 bonds (distance) P-C4' energy: -137.174 flat angles C4'-P-C4' energy: -156.610 flat angles P-C4'-P energy: -99.136 tors. eta vs tors. theta energy: -211.858 Dist. restrs. and SS energy: 8.798 (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: 4 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -2229.012229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.012229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.055679 (E_RNA) where: Base-Base interactions energy: -1553.773 where: short stacking energy: -664.932 Base-Backbone interact. energy: -3.114 local terms energy: -680.168363 where: bonds (distance) C4'-P energy: -111.969 bonds (distance) P-C4' energy: -142.619 flat angles C4'-P-C4' energy: -142.396 flat angles P-C4'-P energy: -91.974 tors. eta vs tors. theta energy: -191.211 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: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -2074.478160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.478160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.658035 (E_RNA) where: Base-Base interactions energy: -1427.513 where: short stacking energy: -625.636 Base-Backbone interact. energy: -2.773 local terms energy: -657.372208 where: bonds (distance) C4'-P energy: -128.173 bonds (distance) P-C4' energy: -123.604 flat angles C4'-P-C4' energy: -141.957 flat angles P-C4'-P energy: -86.275 tors. eta vs tors. theta energy: -177.364 Dist. restrs. and SS energy: 13.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -2001.455194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.455194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.122902 (E_RNA) where: Base-Base interactions energy: -1380.270 where: short stacking energy: -576.549 Base-Backbone interact. energy: 3.284 local terms energy: -635.136679 where: bonds (distance) C4'-P energy: -122.219 bonds (distance) P-C4' energy: -130.500 flat angles C4'-P-C4' energy: -128.225 flat angles P-C4'-P energy: -88.198 tors. eta vs tors. theta energy: -165.994 Dist. restrs. and SS energy: 10.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -1912.484749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.484749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.655885 (E_RNA) where: Base-Base interactions energy: -1338.651 where: short stacking energy: -579.229 Base-Backbone interact. energy: -2.040 local terms energy: -590.965310 where: bonds (distance) C4'-P energy: -102.622 bonds (distance) P-C4' energy: -123.280 flat angles C4'-P-C4' energy: -130.569 flat angles P-C4'-P energy: -78.421 tors. eta vs tors. theta energy: -156.075 Dist. restrs. and SS energy: 19.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1688.762587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.762587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.510646 (E_RNA) where: Base-Base interactions energy: -1197.024 where: short stacking energy: -489.129 Base-Backbone interact. energy: 2.685 local terms energy: -535.172148 where: bonds (distance) C4'-P energy: -102.738 bonds (distance) P-C4' energy: -118.810 flat angles C4'-P-C4' energy: -116.540 flat angles P-C4'-P energy: -84.847 tors. eta vs tors. theta energy: -112.237 Dist. restrs. and SS energy: 40.748 (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: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2549.904963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.904963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.373472 (E_RNA) where: Base-Base interactions energy: -1770.277 where: short stacking energy: -773.944 Base-Backbone interact. energy: -5.129 local terms energy: -780.967392 where: bonds (distance) C4'-P energy: -146.990 bonds (distance) P-C4' energy: -135.731 flat angles C4'-P-C4' energy: -172.847 flat angles P-C4'-P energy: -120.356 tors. eta vs tors. theta energy: -205.045 Dist. restrs. and SS energy: 6.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -2468.361590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.361590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.257828 (E_RNA) where: Base-Base interactions energy: -1693.838 where: short stacking energy: -753.701 Base-Backbone interact. energy: -0.854 local terms energy: -778.565392 where: bonds (distance) C4'-P energy: -144.323 bonds (distance) P-C4' energy: -134.603 flat angles C4'-P-C4' energy: -169.792 flat angles P-C4'-P energy: -110.953 tors. eta vs tors. theta energy: -218.894 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -2370.304233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.304233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.678556 (E_RNA) where: Base-Base interactions energy: -1656.630 where: short stacking energy: -735.671 Base-Backbone interact. energy: -6.023 local terms energy: -716.025846 where: bonds (distance) C4'-P energy: -108.693 bonds (distance) P-C4' energy: -141.637 flat angles C4'-P-C4' energy: -149.086 flat angles P-C4'-P energy: -102.008 tors. eta vs tors. theta energy: -214.602 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -2222.415792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.415792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.511533 (E_RNA) where: Base-Base interactions energy: -1560.267 where: short stacking energy: -659.042 Base-Backbone interact. energy: -5.927 local terms energy: -662.317155 where: bonds (distance) C4'-P energy: -120.757 bonds (distance) P-C4' energy: -122.755 flat angles C4'-P-C4' energy: -144.696 flat angles P-C4'-P energy: -76.789 tors. eta vs tors. theta energy: -197.320 Dist. restrs. and SS energy: 6.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -2072.418739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.418739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.994881 (E_RNA) where: Base-Base interactions energy: -1425.775 where: short stacking energy: -615.484 Base-Backbone interact. energy: -2.830 local terms energy: -654.389416 where: bonds (distance) C4'-P energy: -139.400 bonds (distance) P-C4' energy: -127.812 flat angles C4'-P-C4' energy: -137.179 flat angles P-C4'-P energy: -79.097 tors. eta vs tors. theta energy: -170.902 Dist. restrs. and SS energy: 10.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -2077.665336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.665336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.004217 (E_RNA) where: Base-Base interactions energy: -1448.917 where: short stacking energy: -608.788 Base-Backbone interact. energy: -1.885 local terms energy: -641.202030 where: bonds (distance) C4'-P energy: -91.588 bonds (distance) P-C4' energy: -140.272 flat angles C4'-P-C4' energy: -150.218 flat angles P-C4'-P energy: -87.373 tors. eta vs tors. theta energy: -171.751 Dist. restrs. and SS energy: 14.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -1919.180192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.180192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.988793 (E_RNA) where: Base-Base interactions energy: -1324.483 where: short stacking energy: -578.855 Base-Backbone interact. energy: 2.036 local terms energy: -615.541963 where: bonds (distance) C4'-P energy: -113.942 bonds (distance) P-C4' energy: -115.495 flat angles C4'-P-C4' energy: -140.440 flat angles P-C4'-P energy: -79.558 tors. eta vs tors. theta energy: -166.107 Dist. restrs. and SS energy: 18.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1716.719524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.719524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.409652 (E_RNA) where: Base-Base interactions energy: -1181.618 where: short stacking energy: -483.204 Base-Backbone interact. energy: 4.723 local terms energy: -568.514754 where: bonds (distance) C4'-P energy: -103.177 bonds (distance) P-C4' energy: -127.258 flat angles C4'-P-C4' energy: -120.588 flat angles P-C4'-P energy: -84.375 tors. eta vs tors. theta energy: -133.117 Dist. restrs. and SS energy: 28.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2539.733833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.733833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.606309 (E_RNA) where: Base-Base interactions energy: -1750.316 where: short stacking energy: -762.446 Base-Backbone interact. energy: -4.145 local terms energy: -793.145733 where: bonds (distance) C4'-P energy: -140.080 bonds (distance) P-C4' energy: -158.727 flat angles C4'-P-C4' energy: -166.358 flat angles P-C4'-P energy: -122.899 tors. eta vs tors. theta energy: -205.082 Dist. restrs. and SS energy: 7.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -2448.150572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.150572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.455459 (E_RNA) where: Base-Base interactions energy: -1689.445 where: short stacking energy: -762.265 Base-Backbone interact. energy: -1.862 local terms energy: -762.148350 where: bonds (distance) C4'-P energy: -135.731 bonds (distance) P-C4' energy: -159.452 flat angles C4'-P-C4' energy: -161.424 flat angles P-C4'-P energy: -98.341 tors. eta vs tors. theta energy: -207.200 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -2336.771109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.771109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.207210 (E_RNA) where: Base-Base interactions energy: -1596.354 where: short stacking energy: -713.538 Base-Backbone interact. energy: -4.065 local terms energy: -746.788324 where: bonds (distance) C4'-P energy: -115.905 bonds (distance) P-C4' energy: -154.866 flat angles C4'-P-C4' energy: -162.631 flat angles P-C4'-P energy: -110.625 tors. eta vs tors. theta energy: -202.762 Dist. restrs. and SS energy: 10.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -2266.251445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.251445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.616616 (E_RNA) where: Base-Base interactions energy: -1575.818 where: short stacking energy: -699.183 Base-Backbone interact. energy: -3.390 local terms energy: -697.408092 where: bonds (distance) C4'-P energy: -114.151 bonds (distance) P-C4' energy: -127.991 flat angles C4'-P-C4' energy: -153.133 flat angles P-C4'-P energy: -96.253 tors. eta vs tors. theta energy: -205.880 Dist. restrs. and SS energy: 10.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -2080.313423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.313423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.464070 (E_RNA) where: Base-Base interactions energy: -1425.169 where: short stacking energy: -621.438 Base-Backbone interact. energy: 0.288 local terms energy: -665.583182 where: bonds (distance) C4'-P energy: -134.456 bonds (distance) P-C4' energy: -126.130 flat angles C4'-P-C4' energy: -144.537 flat angles P-C4'-P energy: -77.262 tors. eta vs tors. theta energy: -183.198 Dist. restrs. and SS energy: 10.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -1996.941411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.941411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.825178 (E_RNA) where: Base-Base interactions energy: -1379.249 where: short stacking energy: -574.277 Base-Backbone interact. energy: -0.329 local terms energy: -627.247227 where: bonds (distance) C4'-P energy: -99.693 bonds (distance) P-C4' energy: -123.892 flat angles C4'-P-C4' energy: -149.686 flat angles P-C4'-P energy: -77.735 tors. eta vs tors. theta energy: -176.240 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -1922.296149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.296149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.447845 (E_RNA) where: Base-Base interactions energy: -1380.758 where: short stacking energy: -620.312 Base-Backbone interact. energy: -1.874 local terms energy: -559.816092 where: bonds (distance) C4'-P energy: -91.851 bonds (distance) P-C4' energy: -103.047 flat angles C4'-P-C4' energy: -131.839 flat angles P-C4'-P energy: -67.166 tors. eta vs tors. theta energy: -165.913 Dist. restrs. and SS energy: 20.152 (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: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1729.751379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.751379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.067649 (E_RNA) where: Base-Base interactions energy: -1200.182 where: short stacking energy: -494.730 Base-Backbone interact. energy: -1.083 local terms energy: -552.801748 where: bonds (distance) C4'-P energy: -127.052 bonds (distance) P-C4' energy: -106.095 flat angles C4'-P-C4' energy: -120.264 flat angles P-C4'-P energy: -74.805 tors. eta vs tors. theta energy: -124.585 Dist. restrs. and SS energy: 24.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2554.288621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.288621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.277665 (E_RNA) where: Base-Base interactions energy: -1780.520 where: short stacking energy: -758.081 Base-Backbone interact. energy: -0.847 local terms energy: -780.911295 where: bonds (distance) C4'-P energy: -137.087 bonds (distance) P-C4' energy: -157.884 flat angles C4'-P-C4' energy: -163.190 flat angles P-C4'-P energy: -106.179 tors. eta vs tors. theta energy: -216.571 Dist. restrs. and SS energy: 7.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -2463.097834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.097834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.130232 (E_RNA) where: Base-Base interactions energy: -1709.392 where: short stacking energy: -770.835 Base-Backbone interact. energy: -1.591 local terms energy: -756.147099 where: bonds (distance) C4'-P energy: -149.664 bonds (distance) P-C4' energy: -127.497 flat angles C4'-P-C4' energy: -172.558 flat angles P-C4'-P energy: -101.043 tors. eta vs tors. theta energy: -205.385 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: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -2380.101234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.101234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.889540 (E_RNA) where: Base-Base interactions energy: -1652.982 where: short stacking energy: -740.361 Base-Backbone interact. energy: -2.648 local terms energy: -733.259126 where: bonds (distance) C4'-P energy: -143.033 bonds (distance) P-C4' energy: -135.918 flat angles C4'-P-C4' energy: -142.776 flat angles P-C4'-P energy: -109.856 tors. eta vs tors. theta energy: -201.676 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: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -2251.021932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.021932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.163193 (E_RNA) where: Base-Base interactions energy: -1541.134 where: short stacking energy: -682.015 Base-Backbone interact. energy: -2.082 local terms energy: -716.947036 where: bonds (distance) C4'-P energy: -137.711 bonds (distance) P-C4' energy: -126.534 flat angles C4'-P-C4' energy: -151.297 flat angles P-C4'-P energy: -96.409 tors. eta vs tors. theta energy: -204.996 Dist. restrs. and SS energy: 9.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -2046.285990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.285990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.467222 (E_RNA) where: Base-Base interactions energy: -1422.358 where: short stacking energy: -629.451 Base-Backbone interact. energy: -2.231 local terms energy: -634.877711 where: bonds (distance) C4'-P energy: -116.364 bonds (distance) P-C4' energy: -129.391 flat angles C4'-P-C4' energy: -129.941 flat angles P-C4'-P energy: -88.264 tors. eta vs tors. theta energy: -170.918 Dist. restrs. and SS energy: 13.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -2013.507096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.507096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.033831 (E_RNA) where: Base-Base interactions energy: -1412.396 where: short stacking energy: -586.969 Base-Backbone interact. energy: 2.473 local terms energy: -616.110230 where: bonds (distance) C4'-P energy: -133.585 bonds (distance) P-C4' energy: -116.097 flat angles C4'-P-C4' energy: -130.252 flat angles P-C4'-P energy: -70.598 tors. eta vs tors. theta energy: -165.578 Dist. restrs. and SS energy: 12.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -1957.014487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.014487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.439115 (E_RNA) where: Base-Base interactions energy: -1368.777 where: short stacking energy: -582.924 Base-Backbone interact. energy: -0.854 local terms energy: -606.807229 where: bonds (distance) C4'-P energy: -123.217 bonds (distance) P-C4' energy: -117.803 flat angles C4'-P-C4' energy: -148.086 flat angles P-C4'-P energy: -73.423 tors. eta vs tors. theta energy: -144.277 Dist. restrs. and SS energy: 19.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1742.191733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.191733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.102141 (E_RNA) where: Base-Base interactions energy: -1165.900 where: short stacking energy: -487.099 Base-Backbone interact. energy: -0.096 local terms energy: -594.105611 where: bonds (distance) C4'-P energy: -118.796 bonds (distance) P-C4' energy: -124.806 flat angles C4'-P-C4' energy: -142.821 flat angles P-C4'-P energy: -86.154 tors. eta vs tors. theta energy: -121.529 Dist. restrs. and SS energy: 17.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2556.399502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.399502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.706223 (E_RNA) where: Base-Base interactions energy: -1758.423 where: short stacking energy: -762.677 Base-Backbone interact. energy: 0.089 local terms energy: -805.372259 where: bonds (distance) C4'-P energy: -153.886 bonds (distance) P-C4' energy: -159.391 flat angles C4'-P-C4' energy: -156.581 flat angles P-C4'-P energy: -118.796 tors. eta vs tors. theta energy: -216.718 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: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -2483.344344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.344344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.605940 (E_RNA) where: Base-Base interactions energy: -1714.183 where: short stacking energy: -740.935 Base-Backbone interact. energy: -2.038 local terms energy: -770.384569 where: bonds (distance) C4'-P energy: -136.653 bonds (distance) P-C4' energy: -149.513 flat angles C4'-P-C4' energy: -160.790 flat angles P-C4'-P energy: -114.209 tors. eta vs tors. theta energy: -209.219 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: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -2358.409247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.409247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.907591 (E_RNA) where: Base-Base interactions energy: -1653.147 where: short stacking energy: -727.990 Base-Backbone interact. energy: -2.172 local terms energy: -713.589238 where: bonds (distance) C4'-P energy: -126.061 bonds (distance) P-C4' energy: -129.990 flat angles C4'-P-C4' energy: -164.521 flat angles P-C4'-P energy: -96.343 tors. eta vs tors. theta energy: -196.672 Dist. restrs. and SS energy: 10.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -2314.493291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.493291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.513588 (E_RNA) where: Base-Base interactions energy: -1604.163 where: short stacking energy: -704.594 Base-Backbone interact. energy: -3.225 local terms energy: -715.125697 where: bonds (distance) C4'-P energy: -125.734 bonds (distance) P-C4' energy: -135.674 flat angles C4'-P-C4' energy: -152.429 flat angles P-C4'-P energy: -103.470 tors. eta vs tors. theta energy: -197.818 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -2103.705081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.705081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.971346 (E_RNA) where: Base-Base interactions energy: -1444.950 where: short stacking energy: -635.493 Base-Backbone interact. energy: 2.858 local terms energy: -668.879316 where: bonds (distance) C4'-P energy: -117.865 bonds (distance) P-C4' energy: -131.381 flat angles C4'-P-C4' energy: -140.304 flat angles P-C4'-P energy: -101.065 tors. eta vs tors. theta energy: -178.265 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -1986.449184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.449184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.743124 (E_RNA) where: Base-Base interactions energy: -1409.100 where: short stacking energy: -579.455 Base-Backbone interact. energy: -2.087 local terms energy: -586.556693 where: bonds (distance) C4'-P energy: -125.174 bonds (distance) P-C4' energy: -100.895 flat angles C4'-P-C4' energy: -126.985 flat angles P-C4'-P energy: -72.633 tors. eta vs tors. theta energy: -160.870 Dist. restrs. and SS energy: 11.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -1883.261129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.261129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.692040 (E_RNA) where: Base-Base interactions energy: -1296.780 where: short stacking energy: -553.121 Base-Backbone interact. energy: 1.101 local terms energy: -609.012593 where: bonds (distance) C4'-P energy: -123.013 bonds (distance) P-C4' energy: -129.226 flat angles C4'-P-C4' energy: -140.954 flat angles P-C4'-P energy: -66.058 tors. eta vs tors. theta energy: -149.762 Dist. restrs. and SS energy: 21.431 (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: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1772.862294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.862294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.396624 (E_RNA) where: Base-Base interactions energy: -1233.501 where: short stacking energy: -499.825 Base-Backbone interact. energy: -0.592 local terms energy: -558.304093 where: bonds (distance) C4'-P energy: -116.699 bonds (distance) P-C4' energy: -117.760 flat angles C4'-P-C4' energy: -113.493 flat angles P-C4'-P energy: -67.820 tors. eta vs tors. theta energy: -142.532 Dist. restrs. and SS energy: 19.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2531.197375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.197375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.041202 (E_RNA) where: Base-Base interactions energy: -1783.235 where: short stacking energy: -782.969 Base-Backbone interact. energy: 1.192 local terms energy: -757.997850 where: bonds (distance) C4'-P energy: -133.585 bonds (distance) P-C4' energy: -145.998 flat angles C4'-P-C4' energy: -159.396 flat angles P-C4'-P energy: -105.185 tors. eta vs tors. theta energy: -213.834 Dist. restrs. and SS energy: 8.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -2463.120032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.120032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.759702 (E_RNA) where: Base-Base interactions energy: -1701.950 where: short stacking energy: -767.257 Base-Backbone interact. energy: -2.440 local terms energy: -764.369886 where: bonds (distance) C4'-P energy: -141.556 bonds (distance) P-C4' energy: -142.611 flat angles C4'-P-C4' energy: -156.532 flat angles P-C4'-P energy: -110.408 tors. eta vs tors. theta energy: -213.262 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: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -2367.871440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.871440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.399767 (E_RNA) where: Base-Base interactions energy: -1650.816 where: short stacking energy: -740.543 Base-Backbone interact. energy: -1.816 local terms energy: -724.767622 where: bonds (distance) C4'-P energy: -112.775 bonds (distance) P-C4' energy: -136.770 flat angles C4'-P-C4' energy: -161.284 flat angles P-C4'-P energy: -108.405 tors. eta vs tors. theta energy: -205.533 Dist. restrs. and SS energy: 9.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -2227.991354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.991354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.533307 (E_RNA) where: Base-Base interactions energy: -1539.334 where: short stacking energy: -671.464 Base-Backbone interact. energy: -2.772 local terms energy: -698.426400 where: bonds (distance) C4'-P energy: -131.398 bonds (distance) P-C4' energy: -122.756 flat angles C4'-P-C4' energy: -150.774 flat angles P-C4'-P energy: -97.629 tors. eta vs tors. theta energy: -195.869 Dist. restrs. and SS energy: 12.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -2071.790412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.790412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.077064 (E_RNA) where: Base-Base interactions energy: -1428.110 where: short stacking energy: -614.361 Base-Backbone interact. energy: -2.026 local terms energy: -648.940735 where: bonds (distance) C4'-P energy: -135.962 bonds (distance) P-C4' energy: -102.609 flat angles C4'-P-C4' energy: -142.383 flat angles P-C4'-P energy: -87.647 tors. eta vs tors. theta energy: -180.339 Dist. restrs. and SS energy: 7.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -1960.353760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.353760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.399566 (E_RNA) where: Base-Base interactions energy: -1368.227 where: short stacking energy: -569.721 Base-Backbone interact. energy: -0.260 local terms energy: -601.913032 where: bonds (distance) C4'-P energy: -122.677 bonds (distance) P-C4' energy: -119.629 flat angles C4'-P-C4' energy: -134.905 flat angles P-C4'-P energy: -66.389 tors. eta vs tors. theta energy: -158.314 Dist. restrs. and SS energy: 10.046 (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: 8 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -1918.156076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.156076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.426241 (E_RNA) where: Base-Base interactions energy: -1334.037 where: short stacking energy: -557.692 Base-Backbone interact. energy: 5.946 local terms energy: -605.335215 where: bonds (distance) C4'-P energy: -120.124 bonds (distance) P-C4' energy: -123.386 flat angles C4'-P-C4' energy: -137.620 flat angles P-C4'-P energy: -78.983 tors. eta vs tors. theta energy: -145.222 Dist. restrs. and SS energy: 15.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1780.468843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.468843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.651676 (E_RNA) where: Base-Base interactions energy: -1255.936 where: short stacking energy: -529.928 Base-Backbone interact. energy: 0.026 local terms energy: -540.741801 where: bonds (distance) C4'-P energy: -92.185 bonds (distance) P-C4' energy: -109.622 flat angles C4'-P-C4' energy: -123.788 flat angles P-C4'-P energy: -71.373 tors. eta vs tors. theta energy: -143.774 Dist. restrs. and SS energy: 16.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2543.542174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.542174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.703184 (E_RNA) where: Base-Base interactions energy: -1764.944 where: short stacking energy: -769.133 Base-Backbone interact. energy: -0.646 local terms energy: -785.113336 where: bonds (distance) C4'-P energy: -139.776 bonds (distance) P-C4' energy: -147.885 flat angles C4'-P-C4' energy: -169.802 flat angles P-C4'-P energy: -109.125 tors. eta vs tors. theta energy: -218.525 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -2421.507439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.507439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.522630 (E_RNA) where: Base-Base interactions energy: -1669.174 where: short stacking energy: -741.183 Base-Backbone interact. energy: -2.648 local terms energy: -757.700102 where: bonds (distance) C4'-P energy: -134.186 bonds (distance) P-C4' energy: -146.144 flat angles C4'-P-C4' energy: -161.532 flat angles P-C4'-P energy: -105.814 tors. eta vs tors. theta energy: -210.024 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -2356.957052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.957052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.596179 (E_RNA) where: Base-Base interactions energy: -1621.147 where: short stacking energy: -717.092 Base-Backbone interact. energy: -0.652 local terms energy: -742.797245 where: bonds (distance) C4'-P energy: -142.759 bonds (distance) P-C4' energy: -147.203 flat angles C4'-P-C4' energy: -152.724 flat angles P-C4'-P energy: -101.079 tors. eta vs tors. theta energy: -199.031 Dist. restrs. and SS energy: 7.639 (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: 4 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -2245.650254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.650254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.309929 (E_RNA) where: Base-Base interactions energy: -1558.006 where: short stacking energy: -688.196 Base-Backbone interact. energy: 2.993 local terms energy: -704.296362 where: bonds (distance) C4'-P energy: -143.337 bonds (distance) P-C4' energy: -124.874 flat angles C4'-P-C4' energy: -150.949 flat angles P-C4'-P energy: -83.185 tors. eta vs tors. theta energy: -201.951 Dist. restrs. and SS energy: 13.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -2125.830910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.830910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.015349 (E_RNA) where: Base-Base interactions energy: -1478.219 where: short stacking energy: -617.534 Base-Backbone interact. energy: 1.753 local terms energy: -658.549702 where: bonds (distance) C4'-P energy: -121.359 bonds (distance) P-C4' energy: -129.191 flat angles C4'-P-C4' energy: -141.072 flat angles P-C4'-P energy: -86.322 tors. eta vs tors. theta energy: -180.607 Dist. restrs. and SS energy: 9.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -1984.066157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.066157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.556244 (E_RNA) where: Base-Base interactions energy: -1417.666 where: short stacking energy: -592.563 Base-Backbone interact. energy: 2.037 local terms energy: -579.927002 where: bonds (distance) C4'-P energy: -122.224 bonds (distance) P-C4' energy: -121.865 flat angles C4'-P-C4' energy: -120.274 flat angles P-C4'-P energy: -58.850 tors. eta vs tors. theta energy: -156.715 Dist. restrs. and SS energy: 11.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -1873.331459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.331459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.364593 (E_RNA) where: Base-Base interactions energy: -1312.929 where: short stacking energy: -564.107 Base-Backbone interact. energy: -3.240 local terms energy: -581.195569 where: bonds (distance) C4'-P energy: -89.570 bonds (distance) P-C4' energy: -131.643 flat angles C4'-P-C4' energy: -131.807 flat angles P-C4'-P energy: -80.452 tors. eta vs tors. theta energy: -147.724 Dist. restrs. and SS energy: 24.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1825.412572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.412572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.990929 (E_RNA) where: Base-Base interactions energy: -1305.481 where: short stacking energy: -547.746 Base-Backbone interact. energy: -2.980 local terms energy: -537.529644 where: bonds (distance) C4'-P energy: -90.492 bonds (distance) P-C4' energy: -104.421 flat angles C4'-P-C4' energy: -133.703 flat angles P-C4'-P energy: -56.592 tors. eta vs tors. theta energy: -152.322 Dist. restrs. and SS energy: 20.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2522.948141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.948141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.492204 (E_RNA) where: Base-Base interactions energy: -1754.543 where: short stacking energy: -751.621 Base-Backbone interact. energy: 0.056 local terms energy: -775.005085 where: bonds (distance) C4'-P energy: -133.321 bonds (distance) P-C4' energy: -154.710 flat angles C4'-P-C4' energy: -154.718 flat angles P-C4'-P energy: -122.866 tors. eta vs tors. theta energy: -209.390 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -2444.286195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.286195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.613561 (E_RNA) where: Base-Base interactions energy: -1669.656 where: short stacking energy: -721.214 Base-Backbone interact. energy: -1.574 local terms energy: -776.383464 where: bonds (distance) C4'-P energy: -145.092 bonds (distance) P-C4' energy: -144.664 flat angles C4'-P-C4' energy: -162.260 flat angles P-C4'-P energy: -102.285 tors. eta vs tors. theta energy: -222.084 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -2381.253708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.253708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.344151 (E_RNA) where: Base-Base interactions energy: -1655.880 where: short stacking energy: -756.550 Base-Backbone interact. energy: -2.637 local terms energy: -732.826871 where: bonds (distance) C4'-P energy: -112.908 bonds (distance) P-C4' energy: -143.116 flat angles C4'-P-C4' energy: -164.642 flat angles P-C4'-P energy: -91.513 tors. eta vs tors. theta energy: -220.647 Dist. restrs. and SS energy: 10.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -2221.897361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.897361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.100696 (E_RNA) where: Base-Base interactions energy: -1564.317 where: short stacking energy: -700.176 Base-Backbone interact. energy: -0.919 local terms energy: -669.864061 where: bonds (distance) C4'-P energy: -114.173 bonds (distance) P-C4' energy: -120.641 flat angles C4'-P-C4' energy: -152.627 flat angles P-C4'-P energy: -91.983 tors. eta vs tors. theta energy: -190.440 Dist. restrs. and SS energy: 13.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -2119.088918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.088918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.120916 (E_RNA) where: Base-Base interactions energy: -1468.448 where: short stacking energy: -659.084 Base-Backbone interact. energy: 1.299 local terms energy: -667.971415 where: bonds (distance) C4'-P energy: -109.065 bonds (distance) P-C4' energy: -146.006 flat angles C4'-P-C4' energy: -139.834 flat angles P-C4'-P energy: -88.784 tors. eta vs tors. theta energy: -184.283 Dist. restrs. and SS energy: 16.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -1979.511648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.511648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.891074 (E_RNA) where: Base-Base interactions energy: -1391.986 where: short stacking energy: -591.501 Base-Backbone interact. energy: -2.853 local terms energy: -599.052307 where: bonds (distance) C4'-P energy: -120.343 bonds (distance) P-C4' energy: -120.716 flat angles C4'-P-C4' energy: -138.555 flat angles P-C4'-P energy: -65.169 tors. eta vs tors. theta energy: -154.269 Dist. restrs. and SS energy: 14.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -1918.133874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.133874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.521384 (E_RNA) where: Base-Base interactions energy: -1354.897 where: short stacking energy: -578.334 Base-Backbone interact. energy: -1.519 local terms energy: -585.105905 where: bonds (distance) C4'-P energy: -110.709 bonds (distance) P-C4' energy: -100.201 flat angles C4'-P-C4' energy: -131.284 flat angles P-C4'-P energy: -77.084 tors. eta vs tors. theta energy: -165.827 Dist. restrs. and SS energy: 23.388 (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: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1858.983319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.983319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.215120 (E_RNA) where: Base-Base interactions energy: -1324.305 where: short stacking energy: -538.905 Base-Backbone interact. energy: 4.957 local terms energy: -549.866633 where: bonds (distance) C4'-P energy: -116.641 bonds (distance) P-C4' energy: -112.760 flat angles C4'-P-C4' energy: -105.433 flat angles P-C4'-P energy: -70.286 tors. eta vs tors. theta energy: -144.748 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2553.806319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.806319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.820189 (E_RNA) where: Base-Base interactions energy: -1760.467 where: short stacking energy: -780.662 Base-Backbone interact. energy: -5.531 local terms energy: -794.821898 where: bonds (distance) C4'-P energy: -152.711 bonds (distance) P-C4' energy: -146.111 flat angles C4'-P-C4' energy: -154.901 flat angles P-C4'-P energy: -117.311 tors. eta vs tors. theta energy: -223.788 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: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -2451.464193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.464193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.822154 (E_RNA) where: Base-Base interactions energy: -1686.619 where: short stacking energy: -748.963 Base-Backbone interact. energy: -4.512 local terms energy: -764.691539 where: bonds (distance) C4'-P energy: -131.315 bonds (distance) P-C4' energy: -141.178 flat angles C4'-P-C4' energy: -169.375 flat angles P-C4'-P energy: -99.896 tors. eta vs tors. theta energy: -222.927 Dist. restrs. and SS energy: 4.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -2368.368682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.368682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.046423 (E_RNA) where: Base-Base interactions energy: -1631.492 where: short stacking energy: -729.266 Base-Backbone interact. energy: -4.133 local terms energy: -740.421627 where: bonds (distance) C4'-P energy: -141.787 bonds (distance) P-C4' energy: -131.335 flat angles C4'-P-C4' energy: -162.062 flat angles P-C4'-P energy: -86.395 tors. eta vs tors. theta energy: -218.844 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -2237.382572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.382572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.782456 (E_RNA) where: Base-Base interactions energy: -1559.235 where: short stacking energy: -682.546 Base-Backbone interact. energy: -4.275 local terms energy: -683.273119 where: bonds (distance) C4'-P energy: -132.858 bonds (distance) P-C4' energy: -139.247 flat angles C4'-P-C4' energy: -143.170 flat angles P-C4'-P energy: -88.053 tors. eta vs tors. theta energy: -179.945 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -2168.961721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.961721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.963282 (E_RNA) where: Base-Base interactions energy: -1487.441 where: short stacking energy: -643.822 Base-Backbone interact. energy: 2.602 local terms energy: -689.124414 where: bonds (distance) C4'-P energy: -147.102 bonds (distance) P-C4' energy: -135.594 flat angles C4'-P-C4' energy: -133.620 flat angles P-C4'-P energy: -87.237 tors. eta vs tors. theta energy: -185.572 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -2020.400110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.400110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.995609 (E_RNA) where: Base-Base interactions energy: -1413.012 where: short stacking energy: -589.378 Base-Backbone interact. energy: -2.224 local terms energy: -613.759053 where: bonds (distance) C4'-P energy: -112.369 bonds (distance) P-C4' energy: -119.152 flat angles C4'-P-C4' energy: -134.799 flat angles P-C4'-P energy: -81.910 tors. eta vs tors. theta energy: -165.529 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -1982.070579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.070579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.858321 (E_RNA) where: Base-Base interactions energy: -1346.879 where: short stacking energy: -579.366 Base-Backbone interact. energy: 1.483 local terms energy: -654.462345 where: bonds (distance) C4'-P energy: -122.642 bonds (distance) P-C4' energy: -141.279 flat angles C4'-P-C4' energy: -125.142 flat angles P-C4'-P energy: -92.429 tors. eta vs tors. theta energy: -172.970 Dist. restrs. and SS energy: 17.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1769.572053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.572053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.757546 (E_RNA) where: Base-Base interactions energy: -1250.055 where: short stacking energy: -536.077 Base-Backbone interact. energy: -1.593 local terms energy: -540.109598 where: bonds (distance) C4'-P energy: -119.427 bonds (distance) P-C4' energy: -95.602 flat angles C4'-P-C4' energy: -119.414 flat angles P-C4'-P energy: -61.014 tors. eta vs tors. theta energy: -144.653 Dist. restrs. and SS energy: 22.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2527.528755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.528755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.430635 (E_RNA) where: Base-Base interactions energy: -1738.053 where: short stacking energy: -775.159 Base-Backbone interact. energy: -2.561 local terms energy: -793.817441 where: bonds (distance) C4'-P energy: -135.988 bonds (distance) P-C4' energy: -149.503 flat angles C4'-P-C4' energy: -171.121 flat angles P-C4'-P energy: -115.245 tors. eta vs tors. theta energy: -221.960 Dist. restrs. and SS energy: 6.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -2464.026778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.026778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.932849 (E_RNA) where: Base-Base interactions energy: -1697.889 where: short stacking energy: -735.718 Base-Backbone interact. energy: -2.152 local terms energy: -767.891975 where: bonds (distance) C4'-P energy: -135.604 bonds (distance) P-C4' energy: -134.265 flat angles C4'-P-C4' energy: -163.789 flat angles P-C4'-P energy: -108.757 tors. eta vs tors. theta energy: -225.476 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: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -2402.822787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.822787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.049529 (E_RNA) where: Base-Base interactions energy: -1665.204 where: short stacking energy: -728.053 Base-Backbone interact. energy: -5.122 local terms energy: -743.722653 where: bonds (distance) C4'-P energy: -126.847 bonds (distance) P-C4' energy: -144.599 flat angles C4'-P-C4' energy: -160.469 flat angles P-C4'-P energy: -98.283 tors. eta vs tors. theta energy: -213.525 Dist. restrs. and SS energy: 11.227 (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: 4 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -2244.106637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.106637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.773306 (E_RNA) where: Base-Base interactions energy: -1554.055 where: short stacking energy: -643.445 Base-Backbone interact. energy: 0.148 local terms energy: -700.866425 where: bonds (distance) C4'-P energy: -132.081 bonds (distance) P-C4' energy: -114.691 flat angles C4'-P-C4' energy: -156.236 flat angles P-C4'-P energy: -110.788 tors. eta vs tors. theta energy: -187.070 Dist. restrs. and SS energy: 10.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -2138.675987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.675987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.832714 (E_RNA) where: Base-Base interactions energy: -1475.359 where: short stacking energy: -654.966 Base-Backbone interact. energy: -3.455 local terms energy: -674.018648 where: bonds (distance) C4'-P energy: -126.268 bonds (distance) P-C4' energy: -124.702 flat angles C4'-P-C4' energy: -132.482 flat angles P-C4'-P energy: -92.326 tors. eta vs tors. theta energy: -198.240 Dist. restrs. and SS energy: 14.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -1999.639009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.639009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.166774 (E_RNA) where: Base-Base interactions energy: -1391.508 where: short stacking energy: -587.518 Base-Backbone interact. energy: -0.918 local terms energy: -619.741053 where: bonds (distance) C4'-P energy: -122.540 bonds (distance) P-C4' energy: -117.563 flat angles C4'-P-C4' energy: -135.429 flat angles P-C4'-P energy: -69.087 tors. eta vs tors. theta energy: -175.122 Dist. restrs. and SS energy: 12.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -1923.238584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.238584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.705458 (E_RNA) where: Base-Base interactions energy: -1335.438 where: short stacking energy: -553.652 Base-Backbone interact. energy: 3.093 local terms energy: -601.359693 where: bonds (distance) C4'-P energy: -120.861 bonds (distance) P-C4' energy: -131.155 flat angles C4'-P-C4' energy: -111.141 flat angles P-C4'-P energy: -82.765 tors. eta vs tors. theta energy: -155.438 Dist. restrs. and SS energy: 10.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1794.365508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.365508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.013111 (E_RNA) where: Base-Base interactions energy: -1276.940 where: short stacking energy: -508.603 Base-Backbone interact. energy: -3.083 local terms energy: -548.990205 where: bonds (distance) C4'-P energy: -102.035 bonds (distance) P-C4' energy: -111.594 flat angles C4'-P-C4' energy: -131.253 flat angles P-C4'-P energy: -66.628 tors. eta vs tors. theta energy: -137.479 Dist. restrs. and SS energy: 34.648 (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: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2536.901102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.901102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.096181 (E_RNA) where: Base-Base interactions energy: -1752.430 where: short stacking energy: -761.251 Base-Backbone interact. energy: -4.981 local terms energy: -787.685482 where: bonds (distance) C4'-P energy: -140.927 bonds (distance) P-C4' energy: -146.599 flat angles C4'-P-C4' energy: -162.208 flat angles P-C4'-P energy: -117.048 tors. eta vs tors. theta energy: -220.905 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -2449.668244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.668244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.453817 (E_RNA) where: Base-Base interactions energy: -1686.550 where: short stacking energy: -763.200 Base-Backbone interact. energy: -2.976 local terms energy: -765.927200 where: bonds (distance) C4'-P energy: -140.623 bonds (distance) P-C4' energy: -133.860 flat angles C4'-P-C4' energy: -160.333 flat angles P-C4'-P energy: -108.777 tors. eta vs tors. theta energy: -222.334 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -2349.528279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.528279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.162023 (E_RNA) where: Base-Base interactions energy: -1589.354 where: short stacking energy: -723.235 Base-Backbone interact. energy: -1.956 local terms energy: -768.851698 where: bonds (distance) C4'-P energy: -145.549 bonds (distance) P-C4' energy: -141.060 flat angles C4'-P-C4' energy: -159.394 flat angles P-C4'-P energy: -105.959 tors. eta vs tors. theta energy: -216.891 Dist. restrs. and SS energy: 10.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -2205.149643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.149643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.534622 (E_RNA) where: Base-Base interactions energy: -1556.882 where: short stacking energy: -679.783 Base-Backbone interact. energy: 5.843 local terms energy: -661.495429 where: bonds (distance) C4'-P energy: -123.386 bonds (distance) P-C4' energy: -121.197 flat angles C4'-P-C4' energy: -149.211 flat angles P-C4'-P energy: -79.787 tors. eta vs tors. theta energy: -187.915 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -2123.646530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.646530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.489143 (E_RNA) where: Base-Base interactions energy: -1476.407 where: short stacking energy: -632.667 Base-Backbone interact. energy: 1.421 local terms energy: -659.503916 where: bonds (distance) C4'-P energy: -122.623 bonds (distance) P-C4' energy: -124.257 flat angles C4'-P-C4' energy: -145.577 flat angles P-C4'-P energy: -86.503 tors. eta vs tors. theta energy: -180.544 Dist. restrs. and SS energy: 10.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -1942.831340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.831340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.793182 (E_RNA) where: Base-Base interactions energy: -1328.782 where: short stacking energy: -572.132 Base-Backbone interact. energy: 3.211 local terms energy: -633.221574 where: bonds (distance) C4'-P energy: -125.847 bonds (distance) P-C4' energy: -125.807 flat angles C4'-P-C4' energy: -153.750 flat angles P-C4'-P energy: -76.189 tors. eta vs tors. theta energy: -151.628 Dist. restrs. and SS energy: 15.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -1894.216510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.216510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.911793 (E_RNA) where: Base-Base interactions energy: -1352.605 where: short stacking energy: -561.688 Base-Backbone interact. energy: -3.617 local terms energy: -560.689867 where: bonds (distance) C4'-P energy: -110.960 bonds (distance) P-C4' energy: -102.160 flat angles C4'-P-C4' energy: -123.002 flat angles P-C4'-P energy: -63.066 tors. eta vs tors. theta energy: -161.503 Dist. restrs. and SS energy: 22.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1824.316756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.316756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.821502 (E_RNA) where: Base-Base interactions energy: -1261.167 where: short stacking energy: -516.352 Base-Backbone interact. energy: -2.664 local terms energy: -585.990215 where: bonds (distance) C4'-P energy: -116.969 bonds (distance) P-C4' energy: -111.441 flat angles C4'-P-C4' energy: -131.404 flat angles P-C4'-P energy: -78.180 tors. eta vs tors. theta energy: -147.997 Dist. restrs. and SS energy: 25.505 (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: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2540.803552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.803552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.573342 (E_RNA) where: Base-Base interactions energy: -1774.927 where: short stacking energy: -778.386 Base-Backbone interact. energy: -3.246 local terms energy: -769.400841 where: bonds (distance) C4'-P energy: -130.179 bonds (distance) P-C4' energy: -147.689 flat angles C4'-P-C4' energy: -174.097 flat angles P-C4'-P energy: -103.199 tors. eta vs tors. theta energy: -214.237 Dist. restrs. and SS energy: 6.770 (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: 7 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -2439.783087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.783087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.941492 (E_RNA) where: Base-Base interactions energy: -1675.008 where: short stacking energy: -743.259 Base-Backbone interact. energy: -0.751 local terms energy: -768.183105 where: bonds (distance) C4'-P energy: -141.482 bonds (distance) P-C4' energy: -136.697 flat angles C4'-P-C4' energy: -167.396 flat angles P-C4'-P energy: -111.766 tors. eta vs tors. theta energy: -210.842 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: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -2367.311018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.311018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.595780 (E_RNA) where: Base-Base interactions energy: -1631.784 where: short stacking energy: -734.170 Base-Backbone interact. energy: -0.887 local terms energy: -745.925078 where: bonds (distance) C4'-P energy: -133.076 bonds (distance) P-C4' energy: -135.286 flat angles C4'-P-C4' energy: -152.971 flat angles P-C4'-P energy: -103.658 tors. eta vs tors. theta energy: -220.935 Dist. restrs. and SS energy: 11.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -2255.549663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.549663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.156807 (E_RNA) where: Base-Base interactions energy: -1559.705 where: short stacking energy: -675.919 Base-Backbone interact. energy: 0.600 local terms energy: -706.051758 where: bonds (distance) C4'-P energy: -125.681 bonds (distance) P-C4' energy: -145.074 flat angles C4'-P-C4' energy: -147.968 flat angles P-C4'-P energy: -85.997 tors. eta vs tors. theta energy: -201.331 Dist. restrs. and SS energy: 9.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -2136.998332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.998332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.077765 (E_RNA) where: Base-Base interactions energy: -1466.824 where: short stacking energy: -638.815 Base-Backbone interact. energy: -1.868 local terms energy: -677.385437 where: bonds (distance) C4'-P energy: -120.139 bonds (distance) P-C4' energy: -127.985 flat angles C4'-P-C4' energy: -140.672 flat angles P-C4'-P energy: -90.074 tors. eta vs tors. theta energy: -198.516 Dist. restrs. and SS energy: 9.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -1948.905417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.905417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.155738 (E_RNA) where: Base-Base interactions energy: -1352.468 where: short stacking energy: -562.955 Base-Backbone interact. energy: -2.996 local terms energy: -612.691212 where: bonds (distance) C4'-P energy: -113.007 bonds (distance) P-C4' energy: -131.739 flat angles C4'-P-C4' energy: -131.249 flat angles P-C4'-P energy: -76.452 tors. eta vs tors. theta energy: -160.245 Dist. restrs. and SS energy: 19.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -1909.617663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.617663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.670740 (E_RNA) where: Base-Base interactions energy: -1332.583 where: short stacking energy: -557.435 Base-Backbone interact. energy: -3.466 local terms energy: -591.621450 where: bonds (distance) C4'-P energy: -111.128 bonds (distance) P-C4' energy: -112.469 flat angles C4'-P-C4' energy: -116.200 flat angles P-C4'-P energy: -77.244 tors. eta vs tors. theta energy: -174.581 Dist. restrs. and SS energy: 18.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1804.110079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.110079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.947642 (E_RNA) where: Base-Base interactions energy: -1266.920 where: short stacking energy: -539.852 Base-Backbone interact. energy: -4.396 local terms energy: -556.631077 where: bonds (distance) C4'-P energy: -106.857 bonds (distance) P-C4' energy: -98.797 flat angles C4'-P-C4' energy: -126.418 flat angles P-C4'-P energy: -70.328 tors. eta vs tors. theta energy: -154.231 Dist. restrs. and SS energy: 23.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2521.043685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.043685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.778534 (E_RNA) where: Base-Base interactions energy: -1731.911 where: short stacking energy: -767.367 Base-Backbone interact. energy: -3.480 local terms energy: -792.387198 where: bonds (distance) C4'-P energy: -143.145 bonds (distance) P-C4' energy: -152.103 flat angles C4'-P-C4' energy: -165.450 flat angles P-C4'-P energy: -109.095 tors. eta vs tors. theta energy: -222.594 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -2450.137598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.137598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.770839 (E_RNA) where: Base-Base interactions energy: -1695.579 where: short stacking energy: -749.414 Base-Backbone interact. energy: 0.252 local terms energy: -759.443549 where: bonds (distance) C4'-P energy: -125.883 bonds (distance) P-C4' energy: -153.506 flat angles C4'-P-C4' energy: -160.767 flat angles P-C4'-P energy: -105.652 tors. eta vs tors. theta energy: -213.635 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -2304.513011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.513011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.983434 (E_RNA) where: Base-Base interactions energy: -1570.361 where: short stacking energy: -726.903 Base-Backbone interact. energy: -4.018 local terms energy: -742.604788 where: bonds (distance) C4'-P energy: -116.012 bonds (distance) P-C4' energy: -131.281 flat angles C4'-P-C4' energy: -172.849 flat angles P-C4'-P energy: -107.095 tors. eta vs tors. theta energy: -215.367 Dist. restrs. and SS energy: 12.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -2268.401036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.401036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.367600 (E_RNA) where: Base-Base interactions energy: -1555.016 where: short stacking energy: -692.213 Base-Backbone interact. energy: 3.863 local terms energy: -725.214646 where: bonds (distance) C4'-P energy: -128.817 bonds (distance) P-C4' energy: -132.184 flat angles C4'-P-C4' energy: -143.908 flat angles P-C4'-P energy: -109.647 tors. eta vs tors. theta energy: -210.658 Dist. restrs. and SS energy: 7.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -2175.572382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.572382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.840494 (E_RNA) where: Base-Base interactions energy: -1511.019 where: short stacking energy: -654.931 Base-Backbone interact. energy: 1.996 local terms energy: -673.818101 where: bonds (distance) C4'-P energy: -128.233 bonds (distance) P-C4' energy: -132.223 flat angles C4'-P-C4' energy: -152.007 flat angles P-C4'-P energy: -83.423 tors. eta vs tors. theta energy: -177.931 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: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -1969.017063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.017063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.426976 (E_RNA) where: Base-Base interactions energy: -1399.373 where: short stacking energy: -598.343 Base-Backbone interact. energy: -0.491 local terms energy: -588.562376 where: bonds (distance) C4'-P energy: -98.252 bonds (distance) P-C4' energy: -120.383 flat angles C4'-P-C4' energy: -128.232 flat angles P-C4'-P energy: -85.878 tors. eta vs tors. theta energy: -155.818 Dist. restrs. and SS energy: 19.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -1910.800616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.800616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.634695 (E_RNA) where: Base-Base interactions energy: -1344.869 where: short stacking energy: -531.380 Base-Backbone interact. energy: -0.573 local terms energy: -575.192383 where: bonds (distance) C4'-P energy: -120.602 bonds (distance) P-C4' energy: -110.903 flat angles C4'-P-C4' energy: -117.303 flat angles P-C4'-P energy: -76.378 tors. eta vs tors. theta energy: -150.006 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1744.073107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.073107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.420502 (E_RNA) where: Base-Base interactions energy: -1240.638 where: short stacking energy: -529.690 Base-Backbone interact. energy: -1.954 local terms energy: -538.827691 where: bonds (distance) C4'-P energy: -115.537 bonds (distance) P-C4' energy: -100.965 flat angles C4'-P-C4' energy: -125.146 flat angles P-C4'-P energy: -62.500 tors. eta vs tors. theta energy: -134.680 Dist. restrs. and SS energy: 37.347 (S_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: 368 Temperature: 0.900000 Total energy: -2549.033435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.033435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.138996 (E_RNA) where: Base-Base interactions energy: -1739.743 where: short stacking energy: -759.717 Base-Backbone interact. energy: -2.167 local terms energy: -813.228712 where: bonds (distance) C4'-P energy: -146.684 bonds (distance) P-C4' energy: -155.672 flat angles C4'-P-C4' energy: -171.747 flat angles P-C4'-P energy: -128.409 tors. eta vs tors. theta energy: -210.718 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -2456.789570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.789570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.291499 (E_RNA) where: Base-Base interactions energy: -1686.007 where: short stacking energy: -749.150 Base-Backbone interact. energy: -1.038 local terms energy: -774.246455 where: bonds (distance) C4'-P energy: -150.713 bonds (distance) P-C4' energy: -145.062 flat angles C4'-P-C4' energy: -155.578 flat angles P-C4'-P energy: -109.166 tors. eta vs tors. theta energy: -213.727 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -2331.962237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.962237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.646405 (E_RNA) where: Base-Base interactions energy: -1610.413 where: short stacking energy: -704.957 Base-Backbone interact. energy: -1.714 local terms energy: -729.518859 where: bonds (distance) C4'-P energy: -138.564 bonds (distance) P-C4' energy: -145.198 flat angles C4'-P-C4' energy: -157.075 flat angles P-C4'-P energy: -87.318 tors. eta vs tors. theta energy: -201.363 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -2228.787539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.787539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.772569 (E_RNA) where: Base-Base interactions energy: -1535.125 where: short stacking energy: -653.921 Base-Backbone interact. energy: 0.600 local terms energy: -704.247608 where: bonds (distance) C4'-P energy: -138.433 bonds (distance) P-C4' energy: -119.869 flat angles C4'-P-C4' energy: -148.382 flat angles P-C4'-P energy: -102.849 tors. eta vs tors. theta energy: -194.715 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -2126.148071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.148071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.255266 (E_RNA) where: Base-Base interactions energy: -1471.949 where: short stacking energy: -638.485 Base-Backbone interact. energy: 0.323 local terms energy: -661.629158 where: bonds (distance) C4'-P energy: -123.895 bonds (distance) P-C4' energy: -120.491 flat angles C4'-P-C4' energy: -135.039 flat angles P-C4'-P energy: -92.202 tors. eta vs tors. theta energy: -190.002 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -1978.528940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.528940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.453849 (E_RNA) where: Base-Base interactions energy: -1372.610 where: short stacking energy: -604.421 Base-Backbone interact. energy: 2.162 local terms energy: -629.005227 where: bonds (distance) C4'-P energy: -109.086 bonds (distance) P-C4' energy: -143.041 flat angles C4'-P-C4' energy: -133.778 flat angles P-C4'-P energy: -84.918 tors. eta vs tors. theta energy: -158.182 Dist. restrs. and SS energy: 20.925 (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: 1 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -1903.668727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.668727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.242840 (E_RNA) where: Base-Base interactions energy: -1312.119 where: short stacking energy: -540.953 Base-Backbone interact. energy: -0.552 local terms energy: -611.572005 where: bonds (distance) C4'-P energy: -119.092 bonds (distance) P-C4' energy: -124.943 flat angles C4'-P-C4' energy: -132.840 flat angles P-C4'-P energy: -75.727 tors. eta vs tors. theta energy: -158.970 Dist. restrs. and SS energy: 20.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1746.897129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.897129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.397749 (E_RNA) where: Base-Base interactions energy: -1227.950 where: short stacking energy: -524.529 Base-Backbone interact. energy: -2.037 local terms energy: -538.410415 where: bonds (distance) C4'-P energy: -98.614 bonds (distance) P-C4' energy: -113.461 flat angles C4'-P-C4' energy: -107.857 flat angles P-C4'-P energy: -72.077 tors. eta vs tors. theta energy: -146.401 Dist. restrs. and SS energy: 21.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2536.257671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.257671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.415547 (E_RNA) where: Base-Base interactions energy: -1749.409 where: short stacking energy: -757.803 Base-Backbone interact. energy: -2.851 local terms energy: -790.155364 where: bonds (distance) C4'-P energy: -145.009 bonds (distance) P-C4' energy: -138.062 flat angles C4'-P-C4' energy: -177.051 flat angles P-C4'-P energy: -115.918 tors. eta vs tors. theta energy: -214.116 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -2411.194923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.194923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.281223 (E_RNA) where: Base-Base interactions energy: -1656.801 where: short stacking energy: -755.056 Base-Backbone interact. energy: -3.274 local terms energy: -758.205306 where: bonds (distance) C4'-P energy: -139.198 bonds (distance) P-C4' energy: -130.555 flat angles C4'-P-C4' energy: -165.837 flat angles P-C4'-P energy: -101.935 tors. eta vs tors. theta energy: -220.681 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -2377.160403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.160403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.580091 (E_RNA) where: Base-Base interactions energy: -1637.765 where: short stacking energy: -738.307 Base-Backbone interact. energy: -1.973 local terms energy: -747.841926 where: bonds (distance) C4'-P energy: -149.445 bonds (distance) P-C4' energy: -133.444 flat angles C4'-P-C4' energy: -142.853 flat angles P-C4'-P energy: -103.263 tors. eta vs tors. theta energy: -218.837 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -2208.852447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.852447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.375701 (E_RNA) where: Base-Base interactions energy: -1530.647 where: short stacking energy: -676.886 Base-Backbone interact. energy: -1.485 local terms energy: -686.243796 where: bonds (distance) C4'-P energy: -122.664 bonds (distance) P-C4' energy: -123.698 flat angles C4'-P-C4' energy: -154.891 flat angles P-C4'-P energy: -88.934 tors. eta vs tors. theta energy: -196.056 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: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -2179.187687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.187687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.899281 (E_RNA) where: Base-Base interactions energy: -1544.511 where: short stacking energy: -659.030 Base-Backbone interact. energy: 0.147 local terms energy: -639.534744 where: bonds (distance) C4'-P energy: -125.097 bonds (distance) P-C4' energy: -118.502 flat angles C4'-P-C4' energy: -137.242 flat angles P-C4'-P energy: -72.985 tors. eta vs tors. theta energy: -185.709 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: 1 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -1929.717328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.717328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.342182 (E_RNA) where: Base-Base interactions energy: -1350.055 where: short stacking energy: -567.551 Base-Backbone interact. energy: -3.985 local terms energy: -596.301843 where: bonds (distance) C4'-P energy: -121.017 bonds (distance) P-C4' energy: -126.711 flat angles C4'-P-C4' energy: -132.384 flat angles P-C4'-P energy: -62.384 tors. eta vs tors. theta energy: -153.807 Dist. restrs. and SS energy: 20.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -1939.650304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.650304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.501147 (E_RNA) where: Base-Base interactions energy: -1354.159 where: short stacking energy: -568.687 Base-Backbone interact. energy: -4.327 local terms energy: -605.015065 where: bonds (distance) C4'-P energy: -109.594 bonds (distance) P-C4' energy: -114.324 flat angles C4'-P-C4' energy: -131.110 flat angles P-C4'-P energy: -90.718 tors. eta vs tors. theta energy: -159.269 Dist. restrs. and SS energy: 23.851 (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: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1702.261971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.261971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.459707 (E_RNA) where: Base-Base interactions energy: -1186.806 where: short stacking energy: -504.159 Base-Backbone interact. energy: 2.725 local terms energy: -549.379103 where: bonds (distance) C4'-P energy: -121.281 bonds (distance) P-C4' energy: -101.278 flat angles C4'-P-C4' energy: -116.554 flat angles P-C4'-P energy: -80.685 tors. eta vs tors. theta energy: -129.581 Dist. restrs. and SS energy: 31.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2543.798796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.798796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.449452 (E_RNA) where: Base-Base interactions energy: -1737.102 where: short stacking energy: -752.420 Base-Backbone interact. energy: -3.330 local terms energy: -810.017187 where: bonds (distance) C4'-P energy: -148.988 bonds (distance) P-C4' energy: -153.977 flat angles C4'-P-C4' energy: -178.696 flat angles P-C4'-P energy: -122.812 tors. eta vs tors. theta energy: -205.544 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -2428.038433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.038433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.081660 (E_RNA) where: Base-Base interactions energy: -1668.124 where: short stacking energy: -716.987 Base-Backbone interact. energy: -0.185 local terms energy: -763.773152 where: bonds (distance) C4'-P energy: -121.971 bonds (distance) P-C4' energy: -152.328 flat angles C4'-P-C4' energy: -165.006 flat angles P-C4'-P energy: -111.552 tors. eta vs tors. theta energy: -212.915 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: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -2336.467053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.467053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.786811 (E_RNA) where: Base-Base interactions energy: -1602.330 where: short stacking energy: -716.456 Base-Backbone interact. energy: -2.335 local terms energy: -741.121721 where: bonds (distance) C4'-P energy: -145.695 bonds (distance) P-C4' energy: -114.616 flat angles C4'-P-C4' energy: -160.534 flat angles P-C4'-P energy: -109.415 tors. eta vs tors. theta energy: -210.861 Dist. restrs. and SS energy: 9.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -2248.193202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.193202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.688063 (E_RNA) where: Base-Base interactions energy: -1549.672 where: short stacking energy: -677.720 Base-Backbone interact. energy: 0.213 local terms energy: -711.228931 where: bonds (distance) C4'-P energy: -130.578 bonds (distance) P-C4' energy: -140.944 flat angles C4'-P-C4' energy: -155.907 flat angles P-C4'-P energy: -91.869 tors. eta vs tors. theta energy: -191.931 Dist. restrs. and SS energy: 12.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -2192.396250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.396250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.891994 (E_RNA) where: Base-Base interactions energy: -1535.256 where: short stacking energy: -659.101 Base-Backbone interact. energy: 1.676 local terms energy: -663.311555 where: bonds (distance) C4'-P energy: -131.197 bonds (distance) P-C4' energy: -132.271 flat angles C4'-P-C4' energy: -136.367 flat angles P-C4'-P energy: -71.806 tors. eta vs tors. theta energy: -191.670 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -2014.999158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.999158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.832566 (E_RNA) where: Base-Base interactions energy: -1410.221 where: short stacking energy: -609.316 Base-Backbone interact. energy: -0.841 local terms energy: -618.771111 where: bonds (distance) C4'-P energy: -130.730 bonds (distance) P-C4' energy: -123.804 flat angles C4'-P-C4' energy: -118.426 flat angles P-C4'-P energy: -78.728 tors. eta vs tors. theta energy: -167.082 Dist. restrs. and SS energy: 14.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -1906.318143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.318143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.950293 (E_RNA) where: Base-Base interactions energy: -1325.466 where: short stacking energy: -562.333 Base-Backbone interact. energy: -2.092 local terms energy: -598.392193 where: bonds (distance) C4'-P energy: -118.482 bonds (distance) P-C4' energy: -115.292 flat angles C4'-P-C4' energy: -120.614 flat angles P-C4'-P energy: -84.417 tors. eta vs tors. theta energy: -159.588 Dist. restrs. and SS energy: 19.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1746.115089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.115089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.072519 (E_RNA) where: Base-Base interactions energy: -1209.549 where: short stacking energy: -518.940 Base-Backbone interact. energy: -0.547 local terms energy: -569.976475 where: bonds (distance) C4'-P energy: -112.914 bonds (distance) P-C4' energy: -110.026 flat angles C4'-P-C4' energy: -127.926 flat angles P-C4'-P energy: -80.193 tors. eta vs tors. theta energy: -138.918 Dist. restrs. and SS energy: 33.957 (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: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2547.683921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.683921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.556804 (E_RNA) where: Base-Base interactions energy: -1758.339 where: short stacking energy: -767.711 Base-Backbone interact. energy: -0.787 local terms energy: -796.431378 where: bonds (distance) C4'-P energy: -147.799 bonds (distance) P-C4' energy: -164.013 flat angles C4'-P-C4' energy: -165.174 flat angles P-C4'-P energy: -109.672 tors. eta vs tors. theta energy: -209.774 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -2438.820305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.820305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.547976 (E_RNA) where: Base-Base interactions energy: -1695.055 where: short stacking energy: -758.193 Base-Backbone interact. energy: -2.971 local terms energy: -744.522602 where: bonds (distance) C4'-P energy: -124.436 bonds (distance) P-C4' energy: -147.789 flat angles C4'-P-C4' energy: -152.690 flat angles P-C4'-P energy: -106.376 tors. eta vs tors. theta energy: -213.231 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -2319.747840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.747840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.362871 (E_RNA) where: Base-Base interactions energy: -1582.962 where: short stacking energy: -683.200 Base-Backbone interact. energy: -2.980 local terms energy: -743.420818 where: bonds (distance) C4'-P energy: -144.020 bonds (distance) P-C4' energy: -139.152 flat angles C4'-P-C4' energy: -158.968 flat angles P-C4'-P energy: -96.073 tors. eta vs tors. theta energy: -205.206 Dist. restrs. and SS energy: 9.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -2203.586972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.586972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.216775 (E_RNA) where: Base-Base interactions energy: -1505.368 where: short stacking energy: -668.714 Base-Backbone interact. energy: -1.655 local terms energy: -715.193930 where: bonds (distance) C4'-P energy: -117.931 bonds (distance) P-C4' energy: -133.167 flat angles C4'-P-C4' energy: -169.489 flat angles P-C4'-P energy: -96.926 tors. eta vs tors. theta energy: -197.680 Dist. restrs. and SS energy: 18.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -2176.848581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.848581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.654598 (E_RNA) where: Base-Base interactions energy: -1515.140 where: short stacking energy: -665.854 Base-Backbone interact. energy: -3.233 local terms energy: -666.280958 where: bonds (distance) C4'-P energy: -122.300 bonds (distance) P-C4' energy: -132.182 flat angles C4'-P-C4' energy: -153.293 flat angles P-C4'-P energy: -64.830 tors. eta vs tors. theta energy: -193.676 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -1993.417534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.417534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.260904 (E_RNA) where: Base-Base interactions energy: -1376.688 where: short stacking energy: -596.774 Base-Backbone interact. energy: -0.836 local terms energy: -640.736283 where: bonds (distance) C4'-P energy: -132.165 bonds (distance) P-C4' energy: -130.996 flat angles C4'-P-C4' energy: -136.450 flat angles P-C4'-P energy: -78.518 tors. eta vs tors. theta energy: -162.608 Dist. restrs. and SS energy: 24.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -1916.855898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.855898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.761740 (E_RNA) where: Base-Base interactions energy: -1316.305 where: short stacking energy: -571.475 Base-Backbone interact. energy: -0.917 local terms energy: -614.539952 where: bonds (distance) C4'-P energy: -113.340 bonds (distance) P-C4' energy: -135.402 flat angles C4'-P-C4' energy: -112.069 flat angles P-C4'-P energy: -81.854 tors. eta vs tors. theta energy: -171.875 Dist. restrs. and SS energy: 14.906 (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: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1721.793686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.793686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.189014 (E_RNA) where: Base-Base interactions energy: -1222.790 where: short stacking energy: -524.885 Base-Backbone interact. energy: -1.817 local terms energy: -519.582278 where: bonds (distance) C4'-P energy: -97.292 bonds (distance) P-C4' energy: -106.220 flat angles C4'-P-C4' energy: -117.780 flat angles P-C4'-P energy: -54.847 tors. eta vs tors. theta energy: -143.443 Dist. restrs. and SS energy: 22.395 (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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2504.531860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.531860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.016721 (E_RNA) where: Base-Base interactions energy: -1730.137 where: short stacking energy: -733.341 Base-Backbone interact. energy: -1.844 local terms energy: -781.035257 where: bonds (distance) C4'-P energy: -141.528 bonds (distance) P-C4' energy: -157.833 flat angles C4'-P-C4' energy: -167.754 flat angles P-C4'-P energy: -109.755 tors. eta vs tors. theta energy: -204.164 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -2451.246659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.246659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.689725 (E_RNA) where: Base-Base interactions energy: -1697.670 where: short stacking energy: -750.874 Base-Backbone interact. energy: -1.437 local terms energy: -756.582544 where: bonds (distance) C4'-P energy: -137.466 bonds (distance) P-C4' energy: -142.918 flat angles C4'-P-C4' energy: -161.039 flat angles P-C4'-P energy: -100.930 tors. eta vs tors. theta energy: -214.230 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: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -2327.779981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.779981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.452344 (E_RNA) where: Base-Base interactions energy: -1610.880 where: short stacking energy: -723.405 Base-Backbone interact. energy: -5.116 local terms energy: -723.456924 where: bonds (distance) C4'-P energy: -135.863 bonds (distance) P-C4' energy: -129.455 flat angles C4'-P-C4' energy: -148.678 flat angles P-C4'-P energy: -99.441 tors. eta vs tors. theta energy: -210.020 Dist. restrs. and SS energy: 11.672 (S_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: 372 Temperature: 1.092857 Total energy: -2205.654018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.654018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.108885 (E_RNA) where: Base-Base interactions energy: -1523.100 where: short stacking energy: -670.835 Base-Backbone interact. energy: 1.046 local terms energy: -698.054828 where: bonds (distance) C4'-P energy: -134.050 bonds (distance) P-C4' energy: -116.645 flat angles C4'-P-C4' energy: -144.833 flat angles P-C4'-P energy: -98.977 tors. eta vs tors. theta energy: -203.550 Dist. restrs. and SS energy: 14.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -2182.105318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.105318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.516288 (E_RNA) where: Base-Base interactions energy: -1523.378 where: short stacking energy: -674.234 Base-Backbone interact. energy: -2.313 local terms energy: -663.824392 where: bonds (distance) C4'-P energy: -107.594 bonds (distance) P-C4' energy: -142.759 flat angles C4'-P-C4' energy: -148.805 flat angles P-C4'-P energy: -74.131 tors. eta vs tors. theta energy: -190.536 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -1956.716672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.716672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.309494 (E_RNA) where: Base-Base interactions energy: -1346.706 where: short stacking energy: -576.662 Base-Backbone interact. energy: 0.303 local terms energy: -626.906444 where: bonds (distance) C4'-P energy: -108.896 bonds (distance) P-C4' energy: -121.198 flat angles C4'-P-C4' energy: -141.412 flat angles P-C4'-P energy: -83.543 tors. eta vs tors. theta energy: -171.857 Dist. restrs. and SS energy: 16.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -1923.594666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.594666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.103421 (E_RNA) where: Base-Base interactions energy: -1343.466 where: short stacking energy: -556.058 Base-Backbone interact. energy: 1.764 local terms energy: -591.401174 where: bonds (distance) C4'-P energy: -108.474 bonds (distance) P-C4' energy: -111.291 flat angles C4'-P-C4' energy: -131.549 flat angles P-C4'-P energy: -78.233 tors. eta vs tors. theta energy: -161.854 Dist. restrs. and SS energy: 9.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1752.340846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.340846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.557820 (E_RNA) where: Base-Base interactions energy: -1231.428 where: short stacking energy: -498.289 Base-Backbone interact. energy: -3.453 local terms energy: -545.676905 where: bonds (distance) C4'-P energy: -110.470 bonds (distance) P-C4' energy: -114.963 flat angles C4'-P-C4' energy: -119.804 flat angles P-C4'-P energy: -70.447 tors. eta vs tors. theta energy: -129.992 Dist. restrs. and SS energy: 28.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2526.683831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.683831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.320782 (E_RNA) where: Base-Base interactions energy: -1729.879 where: short stacking energy: -753.225 Base-Backbone interact. energy: -4.144 local terms energy: -800.297533 where: bonds (distance) C4'-P energy: -150.411 bonds (distance) P-C4' energy: -153.150 flat angles C4'-P-C4' energy: -167.038 flat angles P-C4'-P energy: -119.186 tors. eta vs tors. theta energy: -210.513 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -2434.624103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.624103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.916039 (E_RNA) where: Base-Base interactions energy: -1684.934 where: short stacking energy: -737.906 Base-Backbone interact. energy: -3.662 local terms energy: -750.320421 where: bonds (distance) C4'-P energy: -144.989 bonds (distance) P-C4' energy: -130.950 flat angles C4'-P-C4' energy: -171.430 flat angles P-C4'-P energy: -95.795 tors. eta vs tors. theta energy: -207.157 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -2297.884696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.884696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.575224 (E_RNA) where: Base-Base interactions energy: -1577.131 where: short stacking energy: -699.956 Base-Backbone interact. energy: -2.505 local terms energy: -731.939628 where: bonds (distance) C4'-P energy: -137.119 bonds (distance) P-C4' energy: -152.296 flat angles C4'-P-C4' energy: -150.366 flat angles P-C4'-P energy: -92.741 tors. eta vs tors. theta energy: -199.418 Dist. restrs. and SS energy: 13.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -2277.255781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.255781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.575813 (E_RNA) where: Base-Base interactions energy: -1559.682 where: short stacking energy: -695.127 Base-Backbone interact. energy: -1.567 local terms energy: -733.326158 where: bonds (distance) C4'-P energy: -135.364 bonds (distance) P-C4' energy: -135.961 flat angles C4'-P-C4' energy: -157.087 flat angles P-C4'-P energy: -112.607 tors. eta vs tors. theta energy: -192.307 Dist. restrs. and SS energy: 17.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -2146.913174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.913174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.989209 (E_RNA) where: Base-Base interactions energy: -1503.334 where: short stacking energy: -656.628 Base-Backbone interact. energy: 2.160 local terms energy: -658.815766 where: bonds (distance) C4'-P energy: -127.775 bonds (distance) P-C4' energy: -119.704 flat angles C4'-P-C4' energy: -146.553 flat angles P-C4'-P energy: -87.570 tors. eta vs tors. theta energy: -177.215 Dist. restrs. and SS energy: 13.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -1968.658024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.658024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.669627 (E_RNA) where: Base-Base interactions energy: -1361.386 where: short stacking energy: -569.454 Base-Backbone interact. energy: -0.267 local terms energy: -625.016195 where: bonds (distance) C4'-P energy: -146.005 bonds (distance) P-C4' energy: -96.167 flat angles C4'-P-C4' energy: -122.682 flat angles P-C4'-P energy: -100.855 tors. eta vs tors. theta energy: -159.306 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: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -1900.418020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.418020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.945169 (E_RNA) where: Base-Base interactions energy: -1332.708 where: short stacking energy: -600.993 Base-Backbone interact. energy: -1.240 local terms energy: -589.997175 where: bonds (distance) C4'-P energy: -102.828 bonds (distance) P-C4' energy: -118.813 flat angles C4'-P-C4' energy: -124.171 flat angles P-C4'-P energy: -69.406 tors. eta vs tors. theta energy: -174.780 Dist. restrs. and SS energy: 23.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1781.841811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.841811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.784358 (E_RNA) where: Base-Base interactions energy: -1268.910 where: short stacking energy: -539.298 Base-Backbone interact. energy: -1.524 local terms energy: -536.349835 where: bonds (distance) C4'-P energy: -87.281 bonds (distance) P-C4' energy: -105.325 flat angles C4'-P-C4' energy: -107.498 flat angles P-C4'-P energy: -83.626 tors. eta vs tors. theta energy: -152.619 Dist. restrs. and SS energy: 24.943 (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: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2489.841880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.841880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.647138 (E_RNA) where: Base-Base interactions energy: -1720.676 where: short stacking energy: -748.869 Base-Backbone interact. energy: -4.234 local terms energy: -773.737486 where: bonds (distance) C4'-P energy: -133.227 bonds (distance) P-C4' energy: -151.155 flat angles C4'-P-C4' energy: -174.284 flat angles P-C4'-P energy: -109.952 tors. eta vs tors. theta energy: -205.119 Dist. restrs. and SS energy: 8.805 (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: 7 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -2443.804309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.804309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.393038 (E_RNA) where: Base-Base interactions energy: -1696.953 where: short stacking energy: -766.292 Base-Backbone interact. energy: -3.700 local terms energy: -748.740308 where: bonds (distance) C4'-P energy: -120.650 bonds (distance) P-C4' energy: -147.417 flat angles C4'-P-C4' energy: -168.290 flat angles P-C4'-P energy: -101.148 tors. eta vs tors. theta energy: -211.235 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -2346.498115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.498115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.147830 (E_RNA) where: Base-Base interactions energy: -1592.429 where: short stacking energy: -703.254 Base-Backbone interact. energy: -0.902 local terms energy: -765.816757 where: bonds (distance) C4'-P energy: -138.394 bonds (distance) P-C4' energy: -155.371 flat angles C4'-P-C4' energy: -163.891 flat angles P-C4'-P energy: -91.819 tors. eta vs tors. theta energy: -216.342 Dist. restrs. and SS energy: 12.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -2243.932034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.932034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.147787 (E_RNA) where: Base-Base interactions energy: -1557.115 where: short stacking energy: -686.046 Base-Backbone interact. energy: -1.939 local terms energy: -699.093522 where: bonds (distance) C4'-P energy: -118.857 bonds (distance) P-C4' energy: -140.891 flat angles C4'-P-C4' energy: -142.759 flat angles P-C4'-P energy: -100.071 tors. eta vs tors. theta energy: -196.516 Dist. restrs. and SS energy: 14.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -2169.851136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.851136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.972408 (E_RNA) where: Base-Base interactions energy: -1497.045 where: short stacking energy: -641.828 Base-Backbone interact. energy: -3.304 local terms energy: -678.623219 where: bonds (distance) C4'-P energy: -136.350 bonds (distance) P-C4' energy: -125.096 flat angles C4'-P-C4' energy: -151.232 flat angles P-C4'-P energy: -85.913 tors. eta vs tors. theta energy: -180.032 Dist. restrs. and SS energy: 9.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -1980.325791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.325791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.499079 (E_RNA) where: Base-Base interactions energy: -1400.114 where: short stacking energy: -593.494 Base-Backbone interact. energy: -2.033 local terms energy: -591.351270 where: bonds (distance) C4'-P energy: -107.292 bonds (distance) P-C4' energy: -106.005 flat angles C4'-P-C4' energy: -122.838 flat angles P-C4'-P energy: -89.614 tors. eta vs tors. theta energy: -165.603 Dist. restrs. and SS energy: 13.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -1861.858949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.858949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.421655 (E_RNA) where: Base-Base interactions energy: -1330.230 where: short stacking energy: -556.787 Base-Backbone interact. energy: 0.789 local terms energy: -549.980429 where: bonds (distance) C4'-P energy: -93.722 bonds (distance) P-C4' energy: -126.341 flat angles C4'-P-C4' energy: -124.487 flat angles P-C4'-P energy: -66.764 tors. eta vs tors. theta energy: -138.666 Dist. restrs. and SS energy: 17.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1841.375061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.375061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.500975 (E_RNA) where: Base-Base interactions energy: -1293.862 where: short stacking energy: -537.708 Base-Backbone interact. energy: -3.165 local terms energy: -564.473809 where: bonds (distance) C4'-P energy: -111.070 bonds (distance) P-C4' energy: -102.680 flat angles C4'-P-C4' energy: -109.856 flat angles P-C4'-P energy: -77.832 tors. eta vs tors. theta energy: -163.036 Dist. restrs. and SS energy: 20.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2534.379570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.379570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.609527 (E_RNA) where: Base-Base interactions energy: -1746.638 where: short stacking energy: -777.986 Base-Backbone interact. energy: -2.676 local terms energy: -796.295865 where: bonds (distance) C4'-P energy: -140.909 bonds (distance) P-C4' energy: -144.043 flat angles C4'-P-C4' energy: -170.012 flat angles P-C4'-P energy: -119.805 tors. eta vs tors. theta energy: -221.528 Dist. restrs. and SS energy: 11.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -2412.945982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.945982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.928551 (E_RNA) where: Base-Base interactions energy: -1680.945 where: short stacking energy: -743.500 Base-Backbone interact. energy: -0.694 local terms energy: -738.289837 where: bonds (distance) C4'-P energy: -135.790 bonds (distance) P-C4' energy: -129.674 flat angles C4'-P-C4' energy: -153.958 flat angles P-C4'-P energy: -106.035 tors. eta vs tors. theta energy: -212.833 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -2339.383021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.383021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.757456 (E_RNA) where: Base-Base interactions energy: -1651.125 where: short stacking energy: -741.356 Base-Backbone interact. energy: 4.379 local terms energy: -705.011910 where: bonds (distance) C4'-P energy: -130.961 bonds (distance) P-C4' energy: -136.920 flat angles C4'-P-C4' energy: -137.056 flat angles P-C4'-P energy: -93.970 tors. eta vs tors. theta energy: -206.106 Dist. restrs. and SS energy: 12.374 (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: 4 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -2273.753664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.753664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.696337 (E_RNA) where: Base-Base interactions energy: -1567.071 where: short stacking energy: -668.699 Base-Backbone interact. energy: -3.068 local terms energy: -718.557029 where: bonds (distance) C4'-P energy: -139.083 bonds (distance) P-C4' energy: -137.023 flat angles C4'-P-C4' energy: -141.898 flat angles P-C4'-P energy: -101.925 tors. eta vs tors. theta energy: -198.627 Dist. restrs. and SS energy: 14.943 (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: 3 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -2208.858840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.858840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.677267 (E_RNA) where: Base-Base interactions energy: -1531.031 where: short stacking energy: -646.168 Base-Backbone interact. energy: -1.064 local terms energy: -680.582325 where: bonds (distance) C4'-P energy: -125.422 bonds (distance) P-C4' energy: -118.190 flat angles C4'-P-C4' energy: -144.427 flat angles P-C4'-P energy: -93.401 tors. eta vs tors. theta energy: -199.142 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: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -2021.633167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.633167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.514031 (E_RNA) where: Base-Base interactions energy: -1392.016 where: short stacking energy: -595.869 Base-Backbone interact. energy: 2.666 local terms energy: -652.164435 where: bonds (distance) C4'-P energy: -109.616 bonds (distance) P-C4' energy: -136.775 flat angles C4'-P-C4' energy: -140.324 flat angles P-C4'-P energy: -97.214 tors. eta vs tors. theta energy: -168.236 Dist. restrs. and SS energy: 19.881 (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: 375 Temperature: 1.285714 Total energy: -1856.076472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.076472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.897303 (E_RNA) where: Base-Base interactions energy: -1333.652 where: short stacking energy: -564.913 Base-Backbone interact. energy: -4.331 local terms energy: -534.914601 where: bonds (distance) C4'-P energy: -110.381 bonds (distance) P-C4' energy: -121.265 flat angles C4'-P-C4' energy: -109.763 flat angles P-C4'-P energy: -53.081 tors. eta vs tors. theta energy: -140.425 Dist. restrs. and SS energy: 16.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1833.215025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.215025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.080059 (E_RNA) where: Base-Base interactions energy: -1256.412 where: short stacking energy: -519.312 Base-Backbone interact. energy: 2.645 local terms energy: -601.313050 where: bonds (distance) C4'-P energy: -123.264 bonds (distance) P-C4' energy: -115.475 flat angles C4'-P-C4' energy: -137.457 flat angles P-C4'-P energy: -83.343 tors. eta vs tors. theta energy: -141.774 Dist. restrs. and SS energy: 21.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2544.906215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.906215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.214070 (E_RNA) where: Base-Base interactions energy: -1757.088 where: short stacking energy: -765.707 Base-Backbone interact. energy: -0.974 local terms energy: -795.151946 where: bonds (distance) C4'-P energy: -140.517 bonds (distance) P-C4' energy: -148.738 flat angles C4'-P-C4' energy: -165.066 flat angles P-C4'-P energy: -125.274 tors. eta vs tors. theta energy: -215.557 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -2447.777792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.777792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.816177 (E_RNA) where: Base-Base interactions energy: -1684.319 where: short stacking energy: -754.553 Base-Backbone interact. energy: -4.610 local terms energy: -764.887260 where: bonds (distance) C4'-P energy: -133.320 bonds (distance) P-C4' energy: -144.717 flat angles C4'-P-C4' energy: -169.141 flat angles P-C4'-P energy: -100.951 tors. eta vs tors. theta energy: -216.758 Dist. restrs. and SS energy: 6.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -2370.427870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.427870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.844800 (E_RNA) where: Base-Base interactions energy: -1628.181 where: short stacking energy: -733.009 Base-Backbone interact. energy: 1.883 local terms energy: -753.546317 where: bonds (distance) C4'-P energy: -132.253 bonds (distance) P-C4' energy: -140.671 flat angles C4'-P-C4' energy: -167.405 flat angles P-C4'-P energy: -99.142 tors. eta vs tors. theta energy: -214.075 Dist. restrs. and SS energy: 9.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -2255.699315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.699315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.181502 (E_RNA) where: Base-Base interactions energy: -1549.939 where: short stacking energy: -686.817 Base-Backbone interact. energy: -3.488 local terms energy: -714.754549 where: bonds (distance) C4'-P energy: -137.420 bonds (distance) P-C4' energy: -130.630 flat angles C4'-P-C4' energy: -142.170 flat angles P-C4'-P energy: -109.800 tors. eta vs tors. theta energy: -194.735 Dist. restrs. and SS energy: 12.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -2177.460125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.460125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.203143 (E_RNA) where: Base-Base interactions energy: -1503.204 where: short stacking energy: -648.088 Base-Backbone interact. energy: -3.242 local terms energy: -681.757330 where: bonds (distance) C4'-P energy: -122.219 bonds (distance) P-C4' energy: -133.819 flat angles C4'-P-C4' energy: -147.109 flat angles P-C4'-P energy: -91.317 tors. eta vs tors. theta energy: -187.294 Dist. restrs. and SS energy: 10.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -1966.479893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.479893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.020174 (E_RNA) where: Base-Base interactions energy: -1392.655 where: short stacking energy: -575.452 Base-Backbone interact. energy: -3.226 local terms energy: -584.139283 where: bonds (distance) C4'-P energy: -109.140 bonds (distance) P-C4' energy: -113.594 flat angles C4'-P-C4' energy: -130.393 flat angles P-C4'-P energy: -82.851 tors. eta vs tors. theta energy: -148.162 Dist. restrs. and SS energy: 13.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -1837.687168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.687168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.670316 (E_RNA) where: Base-Base interactions energy: -1301.897 where: short stacking energy: -518.982 Base-Backbone interact. energy: 1.810 local terms energy: -558.583459 where: bonds (distance) C4'-P energy: -117.361 bonds (distance) P-C4' energy: -114.769 flat angles C4'-P-C4' energy: -121.590 flat angles P-C4'-P energy: -63.521 tors. eta vs tors. theta energy: -141.343 Dist. restrs. and SS energy: 20.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1810.782710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.782710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.078069 (E_RNA) where: Base-Base interactions energy: -1255.803 where: short stacking energy: -530.189 Base-Backbone interact. energy: -1.654 local terms energy: -569.620877 where: bonds (distance) C4'-P energy: -125.029 bonds (distance) P-C4' energy: -114.737 flat angles C4'-P-C4' energy: -121.565 flat angles P-C4'-P energy: -75.422 tors. eta vs tors. theta energy: -132.868 Dist. restrs. and SS energy: 16.295 (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: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2526.985225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.985225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.285577 (E_RNA) where: Base-Base interactions energy: -1758.553 where: short stacking energy: -758.730 Base-Backbone interact. energy: -3.915 local terms energy: -772.817568 where: bonds (distance) C4'-P energy: -135.260 bonds (distance) P-C4' energy: -153.573 flat angles C4'-P-C4' energy: -167.807 flat angles P-C4'-P energy: -106.249 tors. eta vs tors. theta energy: -209.929 Dist. restrs. and SS energy: 8.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -2438.748390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.748390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.685629 (E_RNA) where: Base-Base interactions energy: -1685.490 where: short stacking energy: -757.213 Base-Backbone interact. energy: -5.717 local terms energy: -754.478988 where: bonds (distance) C4'-P energy: -141.083 bonds (distance) P-C4' energy: -143.601 flat angles C4'-P-C4' energy: -157.936 flat angles P-C4'-P energy: -99.227 tors. eta vs tors. theta energy: -212.632 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -2341.677226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.677226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.600127 (E_RNA) where: Base-Base interactions energy: -1608.531 where: short stacking energy: -716.207 Base-Backbone interact. energy: -3.407 local terms energy: -741.662611 where: bonds (distance) C4'-P energy: -135.041 bonds (distance) P-C4' energy: -133.497 flat angles C4'-P-C4' energy: -167.703 flat angles P-C4'-P energy: -94.620 tors. eta vs tors. theta energy: -210.801 Dist. restrs. and SS energy: 11.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -2236.159922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.159922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.546193 (E_RNA) where: Base-Base interactions energy: -1550.363 where: short stacking energy: -673.832 Base-Backbone interact. energy: -1.174 local terms energy: -696.010010 where: bonds (distance) C4'-P energy: -124.643 bonds (distance) P-C4' energy: -144.116 flat angles C4'-P-C4' energy: -153.503 flat angles P-C4'-P energy: -81.456 tors. eta vs tors. theta energy: -192.292 Dist. restrs. and SS energy: 11.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -2193.084027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.084027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.674549 (E_RNA) where: Base-Base interactions energy: -1556.259 where: short stacking energy: -679.759 Base-Backbone interact. energy: -0.403 local terms energy: -646.011973 where: bonds (distance) C4'-P energy: -115.756 bonds (distance) P-C4' energy: -119.235 flat angles C4'-P-C4' energy: -138.687 flat angles P-C4'-P energy: -81.790 tors. eta vs tors. theta energy: -190.545 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -1964.540904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.540904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.378803 (E_RNA) where: Base-Base interactions energy: -1397.003 where: short stacking energy: -601.529 Base-Backbone interact. energy: -0.309 local terms energy: -582.066741 where: bonds (distance) C4'-P energy: -110.045 bonds (distance) P-C4' energy: -123.744 flat angles C4'-P-C4' energy: -117.228 flat angles P-C4'-P energy: -64.738 tors. eta vs tors. theta energy: -166.312 Dist. restrs. and SS energy: 14.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -1814.262104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.262104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.532658 (E_RNA) where: Base-Base interactions energy: -1257.064 where: short stacking energy: -545.332 Base-Backbone interact. energy: -0.052 local terms energy: -577.417001 where: bonds (distance) C4'-P energy: -118.008 bonds (distance) P-C4' energy: -106.380 flat angles C4'-P-C4' energy: -134.809 flat angles P-C4'-P energy: -62.326 tors. eta vs tors. theta energy: -155.894 Dist. restrs. and SS energy: 20.271 (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: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1806.266342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.266342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.757059 (E_RNA) where: Base-Base interactions energy: -1263.760 where: short stacking energy: -528.823 Base-Backbone interact. energy: -0.505 local terms energy: -560.492624 where: bonds (distance) C4'-P energy: -85.326 bonds (distance) P-C4' energy: -128.467 flat angles C4'-P-C4' energy: -122.988 flat angles P-C4'-P energy: -65.395 tors. eta vs tors. theta energy: -158.316 Dist. restrs. and SS energy: 18.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2529.582778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.582778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.965454 (E_RNA) where: Base-Base interactions energy: -1745.427 where: short stacking energy: -778.813 Base-Backbone interact. energy: -2.586 local terms energy: -788.952438 where: bonds (distance) C4'-P energy: -142.046 bonds (distance) P-C4' energy: -147.603 flat angles C4'-P-C4' energy: -167.884 flat angles P-C4'-P energy: -105.063 tors. eta vs tors. theta energy: -226.356 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: 2, replica: 7 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -2445.767899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.767899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.861191 (E_RNA) where: Base-Base interactions energy: -1678.668 where: short stacking energy: -766.521 Base-Backbone interact. energy: -1.589 local terms energy: -771.604177 where: bonds (distance) C4'-P energy: -138.301 bonds (distance) P-C4' energy: -153.388 flat angles C4'-P-C4' energy: -165.907 flat angles P-C4'-P energy: -104.703 tors. eta vs tors. theta energy: -209.305 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: 3, replica: 4 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -2331.164939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.164939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.647623 (E_RNA) where: Base-Base interactions energy: -1622.943 where: short stacking energy: -715.618 Base-Backbone interact. energy: -5.082 local terms energy: -714.622601 where: bonds (distance) C4'-P energy: -122.222 bonds (distance) P-C4' energy: -132.905 flat angles C4'-P-C4' energy: -157.068 flat angles P-C4'-P energy: -92.823 tors. eta vs tors. theta energy: -209.605 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: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -2239.414873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.414873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.044100 (E_RNA) where: Base-Base interactions energy: -1554.092 where: short stacking energy: -683.839 Base-Backbone interact. energy: -5.271 local terms energy: -691.681773 where: bonds (distance) C4'-P energy: -131.901 bonds (distance) P-C4' energy: -111.347 flat angles C4'-P-C4' energy: -155.731 flat angles P-C4'-P energy: -89.505 tors. eta vs tors. theta energy: -203.197 Dist. restrs. and SS energy: 11.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -2187.598638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.598638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.983041 (E_RNA) where: Base-Base interactions energy: -1491.791 where: short stacking energy: -649.542 Base-Backbone interact. energy: -3.063 local terms energy: -704.128265 where: bonds (distance) C4'-P energy: -124.834 bonds (distance) P-C4' energy: -133.488 flat angles C4'-P-C4' energy: -161.457 flat angles P-C4'-P energy: -88.734 tors. eta vs tors. theta energy: -195.615 Dist. restrs. and SS energy: 11.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -2010.371103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.371103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.112220 (E_RNA) where: Base-Base interactions energy: -1387.803 where: short stacking energy: -604.246 Base-Backbone interact. energy: -5.103 local terms energy: -632.205969 where: bonds (distance) C4'-P energy: -108.134 bonds (distance) P-C4' energy: -124.809 flat angles C4'-P-C4' energy: -142.455 flat angles P-C4'-P energy: -89.001 tors. eta vs tors. theta energy: -167.806 Dist. restrs. and SS energy: 14.741 (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: 8 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -1865.133790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.133790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.632413 (E_RNA) where: Base-Base interactions energy: -1342.785 where: short stacking energy: -556.312 Base-Backbone interact. energy: 6.916 local terms energy: -556.763968 where: bonds (distance) C4'-P energy: -115.411 bonds (distance) P-C4' energy: -102.490 flat angles C4'-P-C4' energy: -97.813 flat angles P-C4'-P energy: -74.164 tors. eta vs tors. theta energy: -166.886 Dist. restrs. and SS energy: 27.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1802.271700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.271700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.190053 (E_RNA) where: Base-Base interactions energy: -1255.267 where: short stacking energy: -550.338 Base-Backbone interact. energy: 1.565 local terms energy: -573.487975 where: bonds (distance) C4'-P energy: -113.032 bonds (distance) P-C4' energy: -117.048 flat angles C4'-P-C4' energy: -125.092 flat angles P-C4'-P energy: -81.667 tors. eta vs tors. theta energy: -136.648 Dist. restrs. and SS energy: 24.918 (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: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2550.712069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.712069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.469487 (E_RNA) where: Base-Base interactions energy: -1783.787 where: short stacking energy: -794.157 Base-Backbone interact. energy: -0.423 local terms energy: -773.260104 where: bonds (distance) C4'-P energy: -129.405 bonds (distance) P-C4' energy: -154.199 flat angles C4'-P-C4' energy: -170.834 flat angles P-C4'-P energy: -95.521 tors. eta vs tors. theta energy: -223.301 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -2460.212178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.212178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.779821 (E_RNA) where: Base-Base interactions energy: -1715.786 where: short stacking energy: -769.399 Base-Backbone interact. energy: -1.622 local terms energy: -748.371799 where: bonds (distance) C4'-P energy: -111.385 bonds (distance) P-C4' energy: -136.887 flat angles C4'-P-C4' energy: -174.477 flat angles P-C4'-P energy: -105.916 tors. eta vs tors. theta energy: -219.707 Dist. restrs. and SS energy: 5.568 (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: 4 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -2344.483749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.483749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.679526 (E_RNA) where: Base-Base interactions energy: -1645.103 where: short stacking energy: -714.858 Base-Backbone interact. energy: -2.611 local terms energy: -706.965638 where: bonds (distance) C4'-P energy: -121.084 bonds (distance) P-C4' energy: -141.578 flat angles C4'-P-C4' energy: -148.963 flat angles P-C4'-P energy: -100.077 tors. eta vs tors. theta energy: -195.265 Dist. restrs. and SS energy: 10.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -2232.803219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.803219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.274333 (E_RNA) where: Base-Base interactions energy: -1531.846 where: short stacking energy: -659.598 Base-Backbone interact. energy: -3.019 local terms energy: -708.409526 where: bonds (distance) C4'-P energy: -134.532 bonds (distance) P-C4' energy: -127.860 flat angles C4'-P-C4' energy: -156.510 flat angles P-C4'-P energy: -104.783 tors. eta vs tors. theta energy: -184.725 Dist. restrs. and SS energy: 10.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -2213.582244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.582244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.638108 (E_RNA) where: Base-Base interactions energy: -1544.572 where: short stacking energy: -656.965 Base-Backbone interact. energy: -2.676 local terms energy: -673.389658 where: bonds (distance) C4'-P energy: -128.104 bonds (distance) P-C4' energy: -131.063 flat angles C4'-P-C4' energy: -147.569 flat angles P-C4'-P energy: -75.151 tors. eta vs tors. theta energy: -191.503 Dist. restrs. and SS energy: 7.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -1994.711213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.711213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.698740 (E_RNA) where: Base-Base interactions energy: -1398.435 where: short stacking energy: -625.182 Base-Backbone interact. energy: 2.866 local terms energy: -612.129317 where: bonds (distance) C4'-P energy: -125.955 bonds (distance) P-C4' energy: -102.169 flat angles C4'-P-C4' energy: -139.460 flat angles P-C4'-P energy: -66.269 tors. eta vs tors. theta energy: -178.277 Dist. restrs. and SS energy: 12.988 (S_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: 379 Temperature: 1.285714 Total energy: -1879.662502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.662502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.336610 (E_RNA) where: Base-Base interactions energy: -1297.040 where: short stacking energy: -550.585 Base-Backbone interact. energy: -3.868 local terms energy: -597.428349 where: bonds (distance) C4'-P energy: -113.053 bonds (distance) P-C4' energy: -117.108 flat angles C4'-P-C4' energy: -141.413 flat angles P-C4'-P energy: -77.373 tors. eta vs tors. theta energy: -148.481 Dist. restrs. and SS energy: 18.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1777.354664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.354664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.166521 (E_RNA) where: Base-Base interactions energy: -1234.133 where: short stacking energy: -517.383 Base-Backbone interact. energy: -0.406 local terms energy: -573.627505 where: bonds (distance) C4'-P energy: -121.098 bonds (distance) P-C4' energy: -123.906 flat angles C4'-P-C4' energy: -129.497 flat angles P-C4'-P energy: -64.481 tors. eta vs tors. theta energy: -134.645 Dist. restrs. and SS energy: 30.812 (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: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2525.594939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.594939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.120249 (E_RNA) where: Base-Base interactions energy: -1771.070 where: short stacking energy: -775.561 Base-Backbone interact. energy: -4.939 local terms energy: -756.111179 where: bonds (distance) C4'-P energy: -137.834 bonds (distance) P-C4' energy: -138.194 flat angles C4'-P-C4' energy: -150.747 flat angles P-C4'-P energy: -109.455 tors. eta vs tors. theta energy: -219.881 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -2453.713319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.713319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.420344 (E_RNA) where: Base-Base interactions energy: -1686.556 where: short stacking energy: -741.888 Base-Backbone interact. energy: -2.424 local terms energy: -771.441020 where: bonds (distance) C4'-P energy: -137.900 bonds (distance) P-C4' energy: -147.158 flat angles C4'-P-C4' energy: -162.745 flat angles P-C4'-P energy: -102.171 tors. eta vs tors. theta energy: -221.467 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -2348.289561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.289561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.004128 (E_RNA) where: Base-Base interactions energy: -1603.177 where: short stacking energy: -698.513 Base-Backbone interact. energy: -0.170 local terms energy: -755.658095 where: bonds (distance) C4'-P energy: -135.995 bonds (distance) P-C4' energy: -147.278 flat angles C4'-P-C4' energy: -160.064 flat angles P-C4'-P energy: -112.568 tors. eta vs tors. theta energy: -199.753 Dist. restrs. and SS energy: 10.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -2257.660618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.660618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.526216 (E_RNA) where: Base-Base interactions energy: -1556.944 where: short stacking energy: -677.962 Base-Backbone interact. energy: -1.566 local terms energy: -712.016152 where: bonds (distance) C4'-P energy: -124.993 bonds (distance) P-C4' energy: -134.116 flat angles C4'-P-C4' energy: -145.052 flat angles P-C4'-P energy: -101.679 tors. eta vs tors. theta energy: -206.176 Dist. restrs. and SS energy: 12.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -2217.381374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.381374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.859450 (E_RNA) where: Base-Base interactions energy: -1543.952 where: short stacking energy: -679.473 Base-Backbone interact. energy: -4.153 local terms energy: -680.754160 where: bonds (distance) C4'-P energy: -108.409 bonds (distance) P-C4' energy: -138.629 flat angles C4'-P-C4' energy: -145.415 flat angles P-C4'-P energy: -88.518 tors. eta vs tors. theta energy: -199.782 Dist. restrs. and SS energy: 11.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -2014.161624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.161624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.790366 (E_RNA) where: Base-Base interactions energy: -1399.819 where: short stacking energy: -598.880 Base-Backbone interact. energy: -2.782 local terms energy: -626.189569 where: bonds (distance) C4'-P energy: -117.850 bonds (distance) P-C4' energy: -103.790 flat angles C4'-P-C4' energy: -148.964 flat angles P-C4'-P energy: -77.608 tors. eta vs tors. theta energy: -177.977 Dist. restrs. and SS energy: 14.629 (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: 8 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -1867.819087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.819087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.167106 (E_RNA) where: Base-Base interactions energy: -1311.123 where: short stacking energy: -566.612 Base-Backbone interact. energy: -1.803 local terms energy: -578.240980 where: bonds (distance) C4'-P energy: -96.392 bonds (distance) P-C4' energy: -124.835 flat angles C4'-P-C4' energy: -133.948 flat angles P-C4'-P energy: -74.439 tors. eta vs tors. theta energy: -148.627 Dist. restrs. and SS energy: 23.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1739.991059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.991059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.155502 (E_RNA) where: Base-Base interactions energy: -1199.900 where: short stacking energy: -497.560 Base-Backbone interact. energy: -1.227 local terms energy: -566.028392 where: bonds (distance) C4'-P energy: -100.903 bonds (distance) P-C4' energy: -126.622 flat angles C4'-P-C4' energy: -139.166 flat angles P-C4'-P energy: -69.122 tors. eta vs tors. theta energy: -130.215 Dist. restrs. and SS energy: 27.164 (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: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2524.162772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.162772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.247575 (E_RNA) where: Base-Base interactions energy: -1755.316 where: short stacking energy: -764.491 Base-Backbone interact. energy: -2.766 local terms energy: -775.165365 where: bonds (distance) C4'-P energy: -137.288 bonds (distance) P-C4' energy: -151.790 flat angles C4'-P-C4' energy: -162.844 flat angles P-C4'-P energy: -103.997 tors. eta vs tors. theta energy: -219.247 Dist. restrs. and SS energy: 9.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -2391.872264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.872264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.896501 (E_RNA) where: Base-Base interactions energy: -1670.071 where: short stacking energy: -735.070 Base-Backbone interact. energy: -3.023 local terms energy: -730.802005 where: bonds (distance) C4'-P energy: -115.790 bonds (distance) P-C4' energy: -141.051 flat angles C4'-P-C4' energy: -169.408 flat angles P-C4'-P energy: -91.645 tors. eta vs tors. theta energy: -212.907 Dist. restrs. and SS energy: 12.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -2386.324918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.324918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.540737 (E_RNA) where: Base-Base interactions energy: -1677.127 where: short stacking energy: -758.979 Base-Backbone interact. energy: -2.192 local terms energy: -713.221520 where: bonds (distance) C4'-P energy: -141.014 bonds (distance) P-C4' energy: -118.824 flat angles C4'-P-C4' energy: -152.396 flat angles P-C4'-P energy: -93.618 tors. eta vs tors. theta energy: -207.369 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -2248.946759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.946759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.747750 (E_RNA) where: Base-Base interactions energy: -1544.762 where: short stacking energy: -678.792 Base-Backbone interact. energy: 2.196 local terms energy: -714.181466 where: bonds (distance) C4'-P energy: -130.822 bonds (distance) P-C4' energy: -140.624 flat angles C4'-P-C4' energy: -145.251 flat angles P-C4'-P energy: -100.293 tors. eta vs tors. theta energy: -197.192 Dist. restrs. and SS energy: 7.801 (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: 3 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -2170.421015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.421015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.238329 (E_RNA) where: Base-Base interactions energy: -1528.622 where: short stacking energy: -654.751 Base-Backbone interact. energy: -2.509 local terms energy: -651.107694 where: bonds (distance) C4'-P energy: -121.352 bonds (distance) P-C4' energy: -121.492 flat angles C4'-P-C4' energy: -145.976 flat angles P-C4'-P energy: -75.289 tors. eta vs tors. theta energy: -186.998 Dist. restrs. and SS energy: 11.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -2004.215184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.215184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.437407 (E_RNA) where: Base-Base interactions energy: -1400.632 where: short stacking energy: -610.138 Base-Backbone interact. energy: -1.467 local terms energy: -623.337877 where: bonds (distance) C4'-P energy: -95.394 bonds (distance) P-C4' energy: -123.769 flat angles C4'-P-C4' energy: -138.433 flat angles P-C4'-P energy: -89.822 tors. eta vs tors. theta energy: -175.921 Dist. restrs. and SS energy: 21.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -1926.243176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.243176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.728603 (E_RNA) where: Base-Base interactions energy: -1344.170 where: short stacking energy: -580.193 Base-Backbone interact. energy: -4.328 local terms energy: -593.230397 where: bonds (distance) C4'-P energy: -97.860 bonds (distance) P-C4' energy: -129.534 flat angles C4'-P-C4' energy: -135.336 flat angles P-C4'-P energy: -77.447 tors. eta vs tors. theta energy: -153.054 Dist. restrs. and SS energy: 15.485 (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: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1749.737507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.737507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.958412 (E_RNA) where: Base-Base interactions energy: -1224.891 where: short stacking energy: -501.708 Base-Backbone interact. energy: 1.388 local terms energy: -547.455951 where: bonds (distance) C4'-P energy: -89.478 bonds (distance) P-C4' energy: -127.305 flat angles C4'-P-C4' energy: -134.664 flat angles P-C4'-P energy: -73.373 tors. eta vs tors. theta energy: -122.636 Dist. restrs. and SS energy: 21.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2531.308218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.308218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.438113 (E_RNA) where: Base-Base interactions energy: -1750.955 where: short stacking energy: -761.405 Base-Backbone interact. energy: -1.408 local terms energy: -786.074784 where: bonds (distance) C4'-P energy: -150.175 bonds (distance) P-C4' energy: -154.127 flat angles C4'-P-C4' energy: -164.590 flat angles P-C4'-P energy: -105.425 tors. eta vs tors. theta energy: -211.757 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -2409.846981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.846981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.765840 (E_RNA) where: Base-Base interactions energy: -1653.753 where: short stacking energy: -735.834 Base-Backbone interact. energy: 0.892 local terms energy: -767.904998 where: bonds (distance) C4'-P energy: -143.127 bonds (distance) P-C4' energy: -143.894 flat angles C4'-P-C4' energy: -161.168 flat angles P-C4'-P energy: -108.924 tors. eta vs tors. theta energy: -210.793 Dist. restrs. and SS energy: 10.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -2417.272091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.272091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.374688 (E_RNA) where: Base-Base interactions energy: -1691.412 where: short stacking energy: -739.482 Base-Backbone interact. energy: -2.974 local terms energy: -729.989297 where: bonds (distance) C4'-P energy: -133.777 bonds (distance) P-C4' energy: -134.380 flat angles C4'-P-C4' energy: -165.896 flat angles P-C4'-P energy: -94.139 tors. eta vs tors. theta energy: -201.796 Dist. restrs. and SS energy: 7.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -2276.873968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.873968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.839242 (E_RNA) where: Base-Base interactions energy: -1574.828 where: short stacking energy: -693.815 Base-Backbone interact. energy: 1.017 local terms energy: -715.028181 where: bonds (distance) C4'-P energy: -131.577 bonds (distance) P-C4' energy: -129.794 flat angles C4'-P-C4' energy: -155.406 flat angles P-C4'-P energy: -90.476 tors. eta vs tors. theta energy: -207.775 Dist. restrs. and SS energy: 11.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -2125.920946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.920946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.778304 (E_RNA) where: Base-Base interactions energy: -1505.151 where: short stacking energy: -648.455 Base-Backbone interact. energy: -1.645 local terms energy: -629.981583 where: bonds (distance) C4'-P energy: -121.597 bonds (distance) P-C4' energy: -114.063 flat angles C4'-P-C4' energy: -137.319 flat angles P-C4'-P energy: -75.276 tors. eta vs tors. theta energy: -181.728 Dist. restrs. and SS energy: 10.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -1968.413703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.413703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.089517 (E_RNA) where: Base-Base interactions energy: -1379.309 where: short stacking energy: -593.890 Base-Backbone interact. energy: -1.388 local terms energy: -601.392656 where: bonds (distance) C4'-P energy: -122.599 bonds (distance) P-C4' energy: -109.645 flat angles C4'-P-C4' energy: -134.207 flat angles P-C4'-P energy: -85.839 tors. eta vs tors. theta energy: -149.103 Dist. restrs. and SS energy: 13.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -1899.926216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.926216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.164599 (E_RNA) where: Base-Base interactions energy: -1352.201 where: short stacking energy: -574.852 Base-Backbone interact. energy: -3.024 local terms energy: -564.940371 where: bonds (distance) C4'-P energy: -84.633 bonds (distance) P-C4' energy: -126.858 flat angles C4'-P-C4' energy: -128.796 flat angles P-C4'-P energy: -72.992 tors. eta vs tors. theta energy: -151.662 Dist. restrs. and SS energy: 20.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1756.593510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.593510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.189851 (E_RNA) where: Base-Base interactions energy: -1229.336 where: short stacking energy: -514.998 Base-Backbone interact. energy: -0.759 local terms energy: -542.095454 where: bonds (distance) C4'-P energy: -113.324 bonds (distance) P-C4' energy: -109.715 flat angles C4'-P-C4' energy: -111.969 flat angles P-C4'-P energy: -66.539 tors. eta vs tors. theta energy: -140.548 Dist. restrs. and SS energy: 15.596 (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: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2562.740211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.740211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.286402 (E_RNA) where: Base-Base interactions energy: -1767.112 where: short stacking energy: -754.588 Base-Backbone interact. energy: -1.066 local terms energy: -800.107998 where: bonds (distance) C4'-P energy: -158.072 bonds (distance) P-C4' energy: -154.889 flat angles C4'-P-C4' energy: -165.739 flat angles P-C4'-P energy: -107.012 tors. eta vs tors. theta energy: -214.396 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -2434.430642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.430642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.056308 (E_RNA) where: Base-Base interactions energy: -1705.111 where: short stacking energy: -750.234 Base-Backbone interact. energy: -0.784 local terms energy: -735.161452 where: bonds (distance) C4'-P energy: -131.169 bonds (distance) P-C4' energy: -129.930 flat angles C4'-P-C4' energy: -154.102 flat angles P-C4'-P energy: -108.060 tors. eta vs tors. theta energy: -211.901 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -2324.067434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.067434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.257656 (E_RNA) where: Base-Base interactions energy: -1611.788 where: short stacking energy: -710.770 Base-Backbone interact. energy: -5.502 local terms energy: -716.967485 where: bonds (distance) C4'-P energy: -136.816 bonds (distance) P-C4' energy: -125.004 flat angles C4'-P-C4' energy: -158.570 flat angles P-C4'-P energy: -94.335 tors. eta vs tors. theta energy: -202.243 Dist. restrs. and SS energy: 10.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -2256.820542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.820542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.138983 (E_RNA) where: Base-Base interactions energy: -1578.708 where: short stacking energy: -706.414 Base-Backbone interact. energy: -0.578 local terms energy: -687.853805 where: bonds (distance) C4'-P energy: -112.900 bonds (distance) P-C4' energy: -142.665 flat angles C4'-P-C4' energy: -124.566 flat angles P-C4'-P energy: -96.963 tors. eta vs tors. theta energy: -210.760 Dist. restrs. and SS energy: 10.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -2152.398868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.398868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.748835 (E_RNA) where: Base-Base interactions energy: -1516.282 where: short stacking energy: -656.429 Base-Backbone interact. energy: -3.375 local terms energy: -645.092566 where: bonds (distance) C4'-P energy: -116.913 bonds (distance) P-C4' energy: -130.683 flat angles C4'-P-C4' energy: -143.538 flat angles P-C4'-P energy: -64.037 tors. eta vs tors. theta energy: -189.922 Dist. restrs. and SS energy: 12.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -1927.165489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.165489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.687522 (E_RNA) where: Base-Base interactions energy: -1336.596 where: short stacking energy: -549.981 Base-Backbone interact. energy: -3.063 local terms energy: -598.028483 where: bonds (distance) C4'-P energy: -115.066 bonds (distance) P-C4' energy: -123.639 flat angles C4'-P-C4' energy: -132.473 flat angles P-C4'-P energy: -86.177 tors. eta vs tors. theta energy: -140.674 Dist. restrs. and SS energy: 10.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -1899.413009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.413009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.299363 (E_RNA) where: Base-Base interactions energy: -1327.808 where: short stacking energy: -546.172 Base-Backbone interact. energy: -2.499 local terms energy: -580.992749 where: bonds (distance) C4'-P energy: -116.739 bonds (distance) P-C4' energy: -93.649 flat angles C4'-P-C4' energy: -133.751 flat angles P-C4'-P energy: -88.633 tors. eta vs tors. theta energy: -148.222 Dist. restrs. and SS energy: 11.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1748.515312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.515312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.186570 (E_RNA) where: Base-Base interactions energy: -1223.774 where: short stacking energy: -493.159 Base-Backbone interact. energy: -4.663 local terms energy: -537.749671 where: bonds (distance) C4'-P energy: -108.544 bonds (distance) P-C4' energy: -107.489 flat angles C4'-P-C4' energy: -128.286 flat angles P-C4'-P energy: -63.607 tors. eta vs tors. theta energy: -129.823 Dist. restrs. and SS energy: 17.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2543.012656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.012656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.035292 (E_RNA) where: Base-Base interactions energy: -1764.361 where: short stacking energy: -767.550 Base-Backbone interact. energy: -5.832 local terms energy: -780.842284 where: bonds (distance) C4'-P energy: -148.267 bonds (distance) P-C4' energy: -153.099 flat angles C4'-P-C4' energy: -152.768 flat angles P-C4'-P energy: -111.943 tors. eta vs tors. theta energy: -214.765 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: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -2438.745534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.745534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.725482 (E_RNA) where: Base-Base interactions energy: -1684.124 where: short stacking energy: -772.373 Base-Backbone interact. energy: -5.134 local terms energy: -755.466879 where: bonds (distance) C4'-P energy: -121.543 bonds (distance) P-C4' energy: -142.564 flat angles C4'-P-C4' energy: -163.970 flat angles P-C4'-P energy: -111.641 tors. eta vs tors. theta energy: -215.749 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -2312.751186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.751186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.900384 (E_RNA) where: Base-Base interactions energy: -1588.334 where: short stacking energy: -704.773 Base-Backbone interact. energy: -2.138 local terms energy: -733.427647 where: bonds (distance) C4'-P energy: -130.302 bonds (distance) P-C4' energy: -136.956 flat angles C4'-P-C4' energy: -152.280 flat angles P-C4'-P energy: -109.101 tors. eta vs tors. theta energy: -204.789 Dist. restrs. and SS energy: 11.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -2222.095838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.095838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.815121 (E_RNA) where: Base-Base interactions energy: -1534.076 where: short stacking energy: -662.372 Base-Backbone interact. energy: -2.751 local terms energy: -694.987435 where: bonds (distance) C4'-P energy: -121.481 bonds (distance) P-C4' energy: -127.582 flat angles C4'-P-C4' energy: -152.851 flat angles P-C4'-P energy: -95.307 tors. eta vs tors. theta energy: -197.766 Dist. restrs. and SS energy: 9.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -2139.486889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.486889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.233486 (E_RNA) where: Base-Base interactions energy: -1489.684 where: short stacking energy: -658.219 Base-Backbone interact. energy: 0.716 local terms energy: -665.265010 where: bonds (distance) C4'-P energy: -124.029 bonds (distance) P-C4' energy: -124.840 flat angles C4'-P-C4' energy: -144.382 flat angles P-C4'-P energy: -74.665 tors. eta vs tors. theta energy: -197.348 Dist. restrs. and SS energy: 14.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -1916.391111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.391111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.731952 (E_RNA) where: Base-Base interactions energy: -1312.461 where: short stacking energy: -530.121 Base-Backbone interact. energy: -2.731 local terms energy: -614.540363 where: bonds (distance) C4'-P energy: -127.603 bonds (distance) P-C4' energy: -134.298 flat angles C4'-P-C4' energy: -139.818 flat angles P-C4'-P energy: -69.218 tors. eta vs tors. theta energy: -143.603 Dist. restrs. and SS energy: 13.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -1889.425598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.425598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.888270 (E_RNA) where: Base-Base interactions energy: -1330.202 where: short stacking energy: -559.357 Base-Backbone interact. energy: 2.814 local terms energy: -574.500344 where: bonds (distance) C4'-P energy: -117.066 bonds (distance) P-C4' energy: -100.437 flat angles C4'-P-C4' energy: -130.575 flat angles P-C4'-P energy: -78.997 tors. eta vs tors. theta energy: -147.425 Dist. restrs. and SS energy: 12.463 (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: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1829.548433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.548433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.447935 (E_RNA) where: Base-Base interactions energy: -1252.526 where: short stacking energy: -544.902 Base-Backbone interact. energy: 0.371 local terms energy: -592.292438 where: bonds (distance) C4'-P energy: -132.821 bonds (distance) P-C4' energy: -124.951 flat angles C4'-P-C4' energy: -116.093 flat angles P-C4'-P energy: -80.183 tors. eta vs tors. theta energy: -138.244 Dist. restrs. and SS energy: 14.900 (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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2532.120832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.120832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.157630 (E_RNA) where: Base-Base interactions energy: -1769.073 where: short stacking energy: -792.013 Base-Backbone interact. energy: -0.340 local terms energy: -770.744723 where: bonds (distance) C4'-P energy: -144.196 bonds (distance) P-C4' energy: -141.008 flat angles C4'-P-C4' energy: -156.262 flat angles P-C4'-P energy: -114.252 tors. eta vs tors. theta energy: -215.026 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -2462.789306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.789306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.770354 (E_RNA) where: Base-Base interactions energy: -1709.709 where: short stacking energy: -770.594 Base-Backbone interact. energy: -0.311 local terms energy: -756.750379 where: bonds (distance) C4'-P energy: -123.114 bonds (distance) P-C4' energy: -143.488 flat angles C4'-P-C4' energy: -167.215 flat angles P-C4'-P energy: -108.374 tors. eta vs tors. theta energy: -214.561 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: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -2314.971398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.971398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.207883 (E_RNA) where: Base-Base interactions energy: -1595.744 where: short stacking energy: -711.650 Base-Backbone interact. energy: -4.724 local terms energy: -722.740210 where: bonds (distance) C4'-P energy: -123.539 bonds (distance) P-C4' energy: -140.573 flat angles C4'-P-C4' energy: -158.135 flat angles P-C4'-P energy: -94.484 tors. eta vs tors. theta energy: -206.009 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -2268.812492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.812492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.534272 (E_RNA) where: Base-Base interactions energy: -1581.555 where: short stacking energy: -694.522 Base-Backbone interact. energy: -2.224 local terms energy: -693.755214 where: bonds (distance) C4'-P energy: -120.849 bonds (distance) P-C4' energy: -126.233 flat angles C4'-P-C4' energy: -145.562 flat angles P-C4'-P energy: -101.063 tors. eta vs tors. theta energy: -200.050 Dist. restrs. and SS energy: 8.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -2152.029200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.029200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.358333 (E_RNA) where: Base-Base interactions energy: -1491.086 where: short stacking energy: -627.872 Base-Backbone interact. energy: 0.709 local terms energy: -667.980826 where: bonds (distance) C4'-P energy: -135.380 bonds (distance) P-C4' energy: -119.167 flat angles C4'-P-C4' energy: -142.718 flat angles P-C4'-P energy: -89.038 tors. eta vs tors. theta energy: -181.677 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -1954.595553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.595553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.321429 (E_RNA) where: Base-Base interactions energy: -1337.265 where: short stacking energy: -547.949 Base-Backbone interact. energy: -3.606 local terms energy: -630.449752 where: bonds (distance) C4'-P energy: -128.796 bonds (distance) P-C4' energy: -119.473 flat angles C4'-P-C4' energy: -129.685 flat angles P-C4'-P energy: -93.713 tors. eta vs tors. theta energy: -158.783 Dist. restrs. and SS energy: 16.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -1892.667643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.667643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.551410 (E_RNA) where: Base-Base interactions energy: -1321.870 where: short stacking energy: -579.225 Base-Backbone interact. energy: -3.715 local terms energy: -583.966718 where: bonds (distance) C4'-P energy: -114.929 bonds (distance) P-C4' energy: -111.055 flat angles C4'-P-C4' energy: -129.068 flat angles P-C4'-P energy: -71.890 tors. eta vs tors. theta energy: -157.025 Dist. restrs. and SS energy: 16.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1738.933400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.933400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.855688 (E_RNA) where: Base-Base interactions energy: -1217.768 where: short stacking energy: -519.822 Base-Backbone interact. energy: -2.417 local terms energy: -537.670794 where: bonds (distance) C4'-P energy: -94.668 bonds (distance) P-C4' energy: -120.113 flat angles C4'-P-C4' energy: -119.552 flat angles P-C4'-P energy: -67.321 tors. eta vs tors. theta energy: -136.017 Dist. restrs. and SS energy: 18.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2523.106266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.106266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.776261 (E_RNA) where: Base-Base interactions energy: -1753.209 where: short stacking energy: -771.006 Base-Backbone interact. energy: -3.522 local terms energy: -777.044976 where: bonds (distance) C4'-P energy: -142.720 bonds (distance) P-C4' energy: -149.077 flat angles C4'-P-C4' energy: -171.849 flat angles P-C4'-P energy: -106.534 tors. eta vs tors. theta energy: -206.865 Dist. restrs. and SS energy: 10.670 (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: 7 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -2438.713997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.713997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.145844 (E_RNA) where: Base-Base interactions energy: -1683.716 where: short stacking energy: -747.401 Base-Backbone interact. energy: 1.971 local terms energy: -764.401429 where: bonds (distance) C4'-P energy: -145.201 bonds (distance) P-C4' energy: -138.563 flat angles C4'-P-C4' energy: -173.093 flat angles P-C4'-P energy: -95.909 tors. eta vs tors. theta energy: -211.636 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -2315.476096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.476096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.954841 (E_RNA) where: Base-Base interactions energy: -1597.922 where: short stacking energy: -712.909 Base-Backbone interact. energy: -0.126 local terms energy: -727.906814 where: bonds (distance) C4'-P energy: -125.398 bonds (distance) P-C4' energy: -142.281 flat angles C4'-P-C4' energy: -161.252 flat angles P-C4'-P energy: -95.189 tors. eta vs tors. theta energy: -203.786 Dist. restrs. and SS energy: 10.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -2240.540295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.540295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.514667 (E_RNA) where: Base-Base interactions energy: -1561.263 where: short stacking energy: -685.095 Base-Backbone interact. energy: 0.299 local terms energy: -687.550908 where: bonds (distance) C4'-P energy: -113.829 bonds (distance) P-C4' energy: -125.225 flat angles C4'-P-C4' energy: -149.245 flat angles P-C4'-P energy: -103.329 tors. eta vs tors. theta energy: -195.923 Dist. restrs. and SS energy: 7.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -2166.680724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.680724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.616806 (E_RNA) where: Base-Base interactions energy: -1519.787 where: short stacking energy: -647.923 Base-Backbone interact. energy: -3.485 local terms energy: -654.344915 where: bonds (distance) C4'-P energy: -113.426 bonds (distance) P-C4' energy: -113.524 flat angles C4'-P-C4' energy: -150.155 flat angles P-C4'-P energy: -94.811 tors. eta vs tors. theta energy: -182.428 Dist. restrs. and SS energy: 10.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -1942.105331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.105331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.123011 (E_RNA) where: Base-Base interactions energy: -1367.533 where: short stacking energy: -588.918 Base-Backbone interact. energy: 9.313 local terms energy: -604.903253 where: bonds (distance) C4'-P energy: -125.326 bonds (distance) P-C4' energy: -111.353 flat angles C4'-P-C4' energy: -129.424 flat angles P-C4'-P energy: -73.990 tors. eta vs tors. theta energy: -164.811 Dist. restrs. and SS energy: 21.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -1849.111374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.111374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.792855 (E_RNA) where: Base-Base interactions energy: -1273.808 where: short stacking energy: -549.758 Base-Backbone interact. energy: -3.871 local terms energy: -592.114146 where: bonds (distance) C4'-P energy: -105.358 bonds (distance) P-C4' energy: -119.809 flat angles C4'-P-C4' energy: -139.233 flat angles P-C4'-P energy: -62.753 tors. eta vs tors. theta energy: -164.960 Dist. restrs. and SS energy: 20.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1740.970478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.970478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.101048 (E_RNA) where: Base-Base interactions energy: -1195.043 where: short stacking energy: -477.353 Base-Backbone interact. energy: -0.513 local terms energy: -569.545403 where: bonds (distance) C4'-P energy: -114.268 bonds (distance) P-C4' energy: -123.251 flat angles C4'-P-C4' energy: -125.561 flat angles P-C4'-P energy: -65.151 tors. eta vs tors. theta energy: -141.315 Dist. restrs. and SS energy: 24.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2538.469504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.469504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.069285 (E_RNA) where: Base-Base interactions energy: -1767.443 where: short stacking energy: -770.388 Base-Backbone interact. energy: -3.282 local terms energy: -772.344197 where: bonds (distance) C4'-P energy: -140.530 bonds (distance) P-C4' energy: -142.429 flat angles C4'-P-C4' energy: -159.277 flat angles P-C4'-P energy: -115.016 tors. eta vs tors. theta energy: -215.093 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: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -2425.571070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.571070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.713618 (E_RNA) where: Base-Base interactions energy: -1699.535 where: short stacking energy: -746.670 Base-Backbone interact. energy: -1.371 local terms energy: -731.807234 where: bonds (distance) C4'-P energy: -131.783 bonds (distance) P-C4' energy: -143.464 flat angles C4'-P-C4' energy: -153.342 flat angles P-C4'-P energy: -97.431 tors. eta vs tors. theta energy: -205.787 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -2325.006515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.006515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.615087 (E_RNA) where: Base-Base interactions energy: -1611.457 where: short stacking energy: -724.313 Base-Backbone interact. energy: -0.897 local terms energy: -722.261518 where: bonds (distance) C4'-P energy: -129.925 bonds (distance) P-C4' energy: -139.253 flat angles C4'-P-C4' energy: -157.966 flat angles P-C4'-P energy: -97.461 tors. eta vs tors. theta energy: -197.657 Dist. restrs. and SS energy: 9.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -2218.190906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.190906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.913133 (E_RNA) where: Base-Base interactions energy: -1523.935 where: short stacking energy: -667.067 Base-Backbone interact. energy: -1.535 local terms energy: -699.443351 where: bonds (distance) C4'-P energy: -133.159 bonds (distance) P-C4' energy: -134.616 flat angles C4'-P-C4' energy: -151.891 flat angles P-C4'-P energy: -82.708 tors. eta vs tors. theta energy: -197.070 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -2163.077646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.077646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.790013 (E_RNA) where: Base-Base interactions energy: -1543.791 where: short stacking energy: -666.960 Base-Backbone interact. energy: -1.262 local terms energy: -629.736600 where: bonds (distance) C4'-P energy: -103.684 bonds (distance) P-C4' energy: -112.272 flat angles C4'-P-C4' energy: -148.805 flat angles P-C4'-P energy: -85.684 tors. eta vs tors. theta energy: -179.292 Dist. restrs. and SS energy: 11.712 (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: 1 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -2014.400794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.400794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.485070 (E_RNA) where: Base-Base interactions energy: -1395.390 where: short stacking energy: -633.643 Base-Backbone interact. energy: -0.639 local terms energy: -635.456026 where: bonds (distance) C4'-P energy: -112.994 bonds (distance) P-C4' energy: -123.745 flat angles C4'-P-C4' energy: -141.942 flat angles P-C4'-P energy: -82.051 tors. eta vs tors. theta energy: -174.724 Dist. restrs. and SS energy: 17.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -1856.459667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.459667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.263396 (E_RNA) where: Base-Base interactions energy: -1293.546 where: short stacking energy: -545.473 Base-Backbone interact. energy: -2.068 local terms energy: -582.649703 where: bonds (distance) C4'-P energy: -91.546 bonds (distance) P-C4' energy: -130.323 flat angles C4'-P-C4' energy: -132.775 flat angles P-C4'-P energy: -82.559 tors. eta vs tors. theta energy: -145.447 Dist. restrs. and SS energy: 21.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1744.393032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.393032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.506798 (E_RNA) where: Base-Base interactions energy: -1215.336 where: short stacking energy: -483.915 Base-Backbone interact. energy: 8.465 local terms energy: -554.635860 where: bonds (distance) C4'-P energy: -113.117 bonds (distance) P-C4' energy: -105.332 flat angles C4'-P-C4' energy: -113.591 flat angles P-C4'-P energy: -85.298 tors. eta vs tors. theta energy: -137.298 Dist. restrs. and SS energy: 17.114 (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: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2550.463106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.463106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.770660 (E_RNA) where: Base-Base interactions energy: -1760.088 where: short stacking energy: -742.287 Base-Backbone interact. energy: -0.507 local terms energy: -795.175874 where: bonds (distance) C4'-P energy: -149.488 bonds (distance) P-C4' energy: -159.608 flat angles C4'-P-C4' energy: -157.318 flat angles P-C4'-P energy: -109.063 tors. eta vs tors. theta energy: -219.699 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -2433.511636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.511636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.675238 (E_RNA) where: Base-Base interactions energy: -1695.517 where: short stacking energy: -752.452 Base-Backbone interact. energy: -3.707 local terms energy: -738.452210 where: bonds (distance) C4'-P energy: -132.204 bonds (distance) P-C4' energy: -139.013 flat angles C4'-P-C4' energy: -157.537 flat angles P-C4'-P energy: -102.119 tors. eta vs tors. theta energy: -207.579 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: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -2359.534433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.534433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.598831 (E_RNA) where: Base-Base interactions energy: -1640.033 where: short stacking energy: -732.590 Base-Backbone interact. energy: -1.608 local terms energy: -724.957591 where: bonds (distance) C4'-P energy: -130.535 bonds (distance) P-C4' energy: -136.726 flat angles C4'-P-C4' energy: -151.227 flat angles P-C4'-P energy: -103.070 tors. eta vs tors. theta energy: -203.400 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -2222.669620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.669620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.314884 (E_RNA) where: Base-Base interactions energy: -1529.714 where: short stacking energy: -662.266 Base-Backbone interact. energy: -1.557 local terms energy: -702.044139 where: bonds (distance) C4'-P energy: -147.699 bonds (distance) P-C4' energy: -132.191 flat angles C4'-P-C4' energy: -153.247 flat angles P-C4'-P energy: -82.582 tors. eta vs tors. theta energy: -186.325 Dist. restrs. and SS energy: 10.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -2107.549188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.549188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.063797 (E_RNA) where: Base-Base interactions energy: -1490.633 where: short stacking energy: -637.754 Base-Backbone interact. energy: -4.312 local terms energy: -625.118675 where: bonds (distance) C4'-P energy: -123.378 bonds (distance) P-C4' energy: -126.265 flat angles C4'-P-C4' energy: -127.047 flat angles P-C4'-P energy: -75.513 tors. eta vs tors. theta energy: -172.916 Dist. restrs. and SS energy: 12.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -1974.643626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.643626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.812315 (E_RNA) where: Base-Base interactions energy: -1393.031 where: short stacking energy: -594.910 Base-Backbone interact. energy: 1.625 local terms energy: -603.406283 where: bonds (distance) C4'-P energy: -125.013 bonds (distance) P-C4' energy: -116.922 flat angles C4'-P-C4' energy: -143.615 flat angles P-C4'-P energy: -59.863 tors. eta vs tors. theta energy: -157.993 Dist. restrs. and SS energy: 20.169 (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: 8 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -1908.059187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.059187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.928624 (E_RNA) where: Base-Base interactions energy: -1336.227 where: short stacking energy: -546.574 Base-Backbone interact. energy: 2.157 local terms energy: -591.858023 where: bonds (distance) C4'-P energy: -120.492 bonds (distance) P-C4' energy: -123.755 flat angles C4'-P-C4' energy: -114.973 flat angles P-C4'-P energy: -83.261 tors. eta vs tors. theta energy: -149.377 Dist. restrs. and SS energy: 17.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1795.155415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.155415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.132328 (E_RNA) where: Base-Base interactions energy: -1245.704 where: short stacking energy: -520.929 Base-Backbone interact. energy: 5.843 local terms energy: -575.271871 where: bonds (distance) C4'-P energy: -115.121 bonds (distance) P-C4' energy: -125.388 flat angles C4'-P-C4' energy: -125.177 flat angles P-C4'-P energy: -66.604 tors. eta vs tors. theta energy: -142.982 Dist. restrs. and SS energy: 19.977 (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: 389 Temperature: 0.900000 Total energy: -2514.642843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.642843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.259904 (E_RNA) where: Base-Base interactions energy: -1745.385 where: short stacking energy: -775.890 Base-Backbone interact. energy: -3.000 local terms energy: -773.874785 where: bonds (distance) C4'-P energy: -136.401 bonds (distance) P-C4' energy: -149.692 flat angles C4'-P-C4' energy: -156.969 flat angles P-C4'-P energy: -112.323 tors. eta vs tors. theta energy: -218.490 Dist. restrs. and SS energy: 7.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -2412.236181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.236181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.340802 (E_RNA) where: Base-Base interactions energy: -1671.086 where: short stacking energy: -737.334 Base-Backbone interact. energy: -3.412 local terms energy: -743.843131 where: bonds (distance) C4'-P energy: -132.294 bonds (distance) P-C4' energy: -136.596 flat angles C4'-P-C4' energy: -163.581 flat angles P-C4'-P energy: -95.013 tors. eta vs tors. theta energy: -216.359 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -2323.769121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.769121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.441719 (E_RNA) where: Base-Base interactions energy: -1613.732 where: short stacking energy: -715.441 Base-Backbone interact. energy: 2.113 local terms energy: -723.823025 where: bonds (distance) C4'-P energy: -127.271 bonds (distance) P-C4' energy: -150.134 flat angles C4'-P-C4' energy: -156.371 flat angles P-C4'-P energy: -86.932 tors. eta vs tors. theta energy: -203.115 Dist. restrs. and SS energy: 11.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -2220.251189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.251189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.012173 (E_RNA) where: Base-Base interactions energy: -1541.559 where: short stacking energy: -683.924 Base-Backbone interact. energy: -0.631 local terms energy: -686.822407 where: bonds (distance) C4'-P energy: -133.484 bonds (distance) P-C4' energy: -136.862 flat angles C4'-P-C4' energy: -153.180 flat angles P-C4'-P energy: -79.302 tors. eta vs tors. theta energy: -183.995 Dist. restrs. and SS energy: 8.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -2189.900092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.900092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.300184 (E_RNA) where: Base-Base interactions energy: -1522.011 where: short stacking energy: -662.524 Base-Backbone interact. energy: -4.134 local terms energy: -673.154577 where: bonds (distance) C4'-P energy: -123.233 bonds (distance) P-C4' energy: -107.353 flat angles C4'-P-C4' energy: -159.464 flat angles P-C4'-P energy: -96.589 tors. eta vs tors. theta energy: -186.515 Dist. restrs. and SS energy: 9.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -2036.677164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.677164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.809070 (E_RNA) where: Base-Base interactions energy: -1419.265 where: short stacking energy: -606.955 Base-Backbone interact. energy: 0.081 local terms energy: -638.625925 where: bonds (distance) C4'-P energy: -123.434 bonds (distance) P-C4' energy: -138.613 flat angles C4'-P-C4' energy: -137.200 flat angles P-C4'-P energy: -80.881 tors. eta vs tors. theta energy: -158.498 Dist. restrs. and SS energy: 21.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -1873.595271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.595271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.562031 (E_RNA) where: Base-Base interactions energy: -1313.577 where: short stacking energy: -556.806 Base-Backbone interact. energy: -1.820 local terms energy: -571.164997 where: bonds (distance) C4'-P energy: -125.137 bonds (distance) P-C4' energy: -116.675 flat angles C4'-P-C4' energy: -106.954 flat angles P-C4'-P energy: -83.854 tors. eta vs tors. theta energy: -138.545 Dist. restrs. and SS energy: 12.967 (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: 389 Temperature: 1.350000 Total energy: -1767.711851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.711851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.563293 (E_RNA) where: Base-Base interactions energy: -1250.014 where: short stacking energy: -508.793 Base-Backbone interact. energy: -0.533 local terms energy: -537.016372 where: bonds (distance) C4'-P energy: -100.296 bonds (distance) P-C4' energy: -132.123 flat angles C4'-P-C4' energy: -113.268 flat angles P-C4'-P energy: -58.305 tors. eta vs tors. theta energy: -133.024 Dist. restrs. and SS energy: 19.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2521.608858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.608858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.333677 (E_RNA) where: Base-Base interactions energy: -1729.139 where: short stacking energy: -768.855 Base-Backbone interact. energy: -2.740 local terms energy: -798.455113 where: bonds (distance) C4'-P energy: -146.283 bonds (distance) P-C4' energy: -143.517 flat angles C4'-P-C4' energy: -173.912 flat angles P-C4'-P energy: -115.856 tors. eta vs tors. theta energy: -218.887 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -2462.132075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.132075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.167666 (E_RNA) where: Base-Base interactions energy: -1695.145 where: short stacking energy: -743.685 Base-Backbone interact. energy: -1.857 local terms energy: -771.165484 where: bonds (distance) C4'-P energy: -132.349 bonds (distance) P-C4' energy: -134.367 flat angles C4'-P-C4' energy: -174.392 flat angles P-C4'-P energy: -108.215 tors. eta vs tors. theta energy: -221.842 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -2301.524758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.524758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.310232 (E_RNA) where: Base-Base interactions energy: -1616.121 where: short stacking energy: -705.380 Base-Backbone interact. energy: -1.564 local terms energy: -692.625223 where: bonds (distance) C4'-P energy: -144.818 bonds (distance) P-C4' energy: -122.046 flat angles C4'-P-C4' energy: -139.525 flat angles P-C4'-P energy: -90.531 tors. eta vs tors. theta energy: -195.705 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: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -2180.853401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.853401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.485030 (E_RNA) where: Base-Base interactions energy: -1540.484 where: short stacking energy: -676.513 Base-Backbone interact. energy: 6.614 local terms energy: -656.615102 where: bonds (distance) C4'-P energy: -121.695 bonds (distance) P-C4' energy: -112.693 flat angles C4'-P-C4' energy: -151.401 flat angles P-C4'-P energy: -79.331 tors. eta vs tors. theta energy: -191.495 Dist. restrs. and SS energy: 9.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -2161.815551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.815551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.086066 (E_RNA) where: Base-Base interactions energy: -1509.007 where: short stacking energy: -670.174 Base-Backbone interact. energy: 3.012 local terms energy: -673.090535 where: bonds (distance) C4'-P energy: -117.926 bonds (distance) P-C4' energy: -138.446 flat angles C4'-P-C4' energy: -139.524 flat angles P-C4'-P energy: -82.878 tors. eta vs tors. theta energy: -194.317 Dist. restrs. and SS energy: 17.271 (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: 390 Temperature: 1.221429 Total energy: -1960.274920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.274920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.510270 (E_RNA) where: Base-Base interactions energy: -1354.787 where: short stacking energy: -583.229 Base-Backbone interact. energy: 2.400 local terms energy: -629.123150 where: bonds (distance) C4'-P energy: -122.723 bonds (distance) P-C4' energy: -134.776 flat angles C4'-P-C4' energy: -115.244 flat angles P-C4'-P energy: -98.419 tors. eta vs tors. theta energy: -157.961 Dist. restrs. and SS energy: 21.235 (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: 8 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -1845.764691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.764691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.450177 (E_RNA) where: Base-Base interactions energy: -1280.295 where: short stacking energy: -542.679 Base-Backbone interact. energy: -3.504 local terms energy: -583.651250 where: bonds (distance) C4'-P energy: -114.640 bonds (distance) P-C4' energy: -121.720 flat angles C4'-P-C4' energy: -127.290 flat angles P-C4'-P energy: -65.857 tors. eta vs tors. theta energy: -154.144 Dist. restrs. and SS energy: 21.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1823.465142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.465142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.128138 (E_RNA) where: Base-Base interactions energy: -1257.218 where: short stacking energy: -511.935 Base-Backbone interact. energy: -0.668 local terms energy: -575.242755 where: bonds (distance) C4'-P energy: -95.637 bonds (distance) P-C4' energy: -137.378 flat angles C4'-P-C4' energy: -133.434 flat angles P-C4'-P energy: -67.628 tors. eta vs tors. theta energy: -141.166 Dist. restrs. and SS energy: 9.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2504.117558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.117558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.341619 (E_RNA) where: Base-Base interactions energy: -1719.867 where: short stacking energy: -728.775 Base-Backbone interact. energy: -4.787 local terms energy: -786.687448 where: bonds (distance) C4'-P energy: -145.592 bonds (distance) P-C4' energy: -149.109 flat angles C4'-P-C4' energy: -154.676 flat angles P-C4'-P energy: -125.010 tors. eta vs tors. theta energy: -212.300 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -2491.945212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.945212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.908810 (E_RNA) where: Base-Base interactions energy: -1726.696 where: short stacking energy: -775.158 Base-Backbone interact. energy: -4.864 local terms energy: -767.348769 where: bonds (distance) C4'-P energy: -139.087 bonds (distance) P-C4' energy: -132.433 flat angles C4'-P-C4' energy: -177.319 flat angles P-C4'-P energy: -100.075 tors. eta vs tors. theta energy: -218.436 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -2309.528241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.528241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.677462 (E_RNA) where: Base-Base interactions energy: -1577.714 where: short stacking energy: -708.340 Base-Backbone interact. energy: 4.135 local terms energy: -745.098957 where: bonds (distance) C4'-P energy: -142.147 bonds (distance) P-C4' energy: -132.024 flat angles C4'-P-C4' energy: -164.416 flat angles P-C4'-P energy: -107.450 tors. eta vs tors. theta energy: -199.063 Dist. restrs. and SS energy: 9.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -2228.323953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.323953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.500487 (E_RNA) where: Base-Base interactions energy: -1537.208 where: short stacking energy: -665.002 Base-Backbone interact. energy: -3.831 local terms energy: -694.461978 where: bonds (distance) C4'-P energy: -144.929 bonds (distance) P-C4' energy: -136.769 flat angles C4'-P-C4' energy: -141.064 flat angles P-C4'-P energy: -93.610 tors. eta vs tors. theta energy: -178.090 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -2174.706360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.706360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.990565 (E_RNA) where: Base-Base interactions energy: -1488.622 where: short stacking energy: -657.170 Base-Backbone interact. energy: 1.814 local terms energy: -704.182439 where: bonds (distance) C4'-P energy: -131.684 bonds (distance) P-C4' energy: -144.874 flat angles C4'-P-C4' energy: -152.731 flat angles P-C4'-P energy: -82.293 tors. eta vs tors. theta energy: -192.600 Dist. restrs. and SS energy: 16.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -1971.792342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.792342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.650806 (E_RNA) where: Base-Base interactions energy: -1377.522 where: short stacking energy: -588.710 Base-Backbone interact. energy: 1.177 local terms energy: -609.306308 where: bonds (distance) C4'-P energy: -95.071 bonds (distance) P-C4' energy: -139.295 flat angles C4'-P-C4' energy: -134.417 flat angles P-C4'-P energy: -84.171 tors. eta vs tors. theta energy: -156.352 Dist. restrs. and SS energy: 13.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -1953.215164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.215164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.791861 (E_RNA) where: Base-Base interactions energy: -1369.674 where: short stacking energy: -574.452 Base-Backbone interact. energy: -1.667 local terms energy: -607.450490 where: bonds (distance) C4'-P energy: -128.004 bonds (distance) P-C4' energy: -108.454 flat angles C4'-P-C4' energy: -137.882 flat angles P-C4'-P energy: -72.242 tors. eta vs tors. theta energy: -160.869 Dist. restrs. and SS energy: 25.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1767.357620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.357620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.752757 (E_RNA) where: Base-Base interactions energy: -1241.824 where: short stacking energy: -507.201 Base-Backbone interact. energy: -2.047 local terms energy: -538.881057 where: bonds (distance) C4'-P energy: -103.567 bonds (distance) P-C4' energy: -115.612 flat angles C4'-P-C4' energy: -121.389 flat angles P-C4'-P energy: -70.802 tors. eta vs tors. theta energy: -127.511 Dist. restrs. and SS energy: 15.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2515.485871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.485871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.593338 (E_RNA) where: Base-Base interactions energy: -1742.362 where: short stacking energy: -746.930 Base-Backbone interact. energy: -3.682 local terms energy: -777.549301 where: bonds (distance) C4'-P energy: -145.611 bonds (distance) P-C4' energy: -148.674 flat angles C4'-P-C4' energy: -162.891 flat angles P-C4'-P energy: -112.120 tors. eta vs tors. theta energy: -208.253 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: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -2431.612754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.612754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.458978 (E_RNA) where: Base-Base interactions energy: -1689.818 where: short stacking energy: -738.012 Base-Backbone interact. energy: -2.618 local terms energy: -746.023371 where: bonds (distance) C4'-P energy: -137.103 bonds (distance) P-C4' energy: -133.662 flat angles C4'-P-C4' energy: -158.954 flat angles P-C4'-P energy: -93.443 tors. eta vs tors. theta energy: -222.860 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -2313.106952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.106952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.795761 (E_RNA) where: Base-Base interactions energy: -1603.667 where: short stacking energy: -699.343 Base-Backbone interact. energy: -6.662 local terms energy: -710.467560 where: bonds (distance) C4'-P energy: -117.086 bonds (distance) P-C4' energy: -132.383 flat angles C4'-P-C4' energy: -147.929 flat angles P-C4'-P energy: -106.853 tors. eta vs tors. theta energy: -206.217 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -2231.199462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.199462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.363505 (E_RNA) where: Base-Base interactions energy: -1529.277 where: short stacking energy: -654.525 Base-Backbone interact. energy: -1.602 local terms energy: -706.484582 where: bonds (distance) C4'-P energy: -138.989 bonds (distance) P-C4' energy: -134.161 flat angles C4'-P-C4' energy: -135.369 flat angles P-C4'-P energy: -101.005 tors. eta vs tors. theta energy: -196.961 Dist. restrs. and SS energy: 6.164 (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: 3 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -2133.856916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.856916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.983996 (E_RNA) where: Base-Base interactions energy: -1450.559 where: short stacking energy: -661.213 Base-Backbone interact. energy: -1.176 local terms energy: -694.248732 where: bonds (distance) C4'-P energy: -109.187 bonds (distance) P-C4' energy: -138.111 flat angles C4'-P-C4' energy: -149.790 flat angles P-C4'-P energy: -105.841 tors. eta vs tors. theta energy: -191.320 Dist. restrs. and SS energy: 12.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -2002.628063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.628063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.979720 (E_RNA) where: Base-Base interactions energy: -1390.777 where: short stacking energy: -583.501 Base-Backbone interact. energy: -1.997 local terms energy: -626.206077 where: bonds (distance) C4'-P energy: -104.788 bonds (distance) P-C4' energy: -127.127 flat angles C4'-P-C4' energy: -142.663 flat angles P-C4'-P energy: -83.292 tors. eta vs tors. theta energy: -168.336 Dist. restrs. and SS energy: 16.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -1881.329502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.329502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.447626 (E_RNA) where: Base-Base interactions energy: -1311.591 where: short stacking energy: -533.369 Base-Backbone interact. energy: -0.271 local terms energy: -587.585788 where: bonds (distance) C4'-P energy: -100.309 bonds (distance) P-C4' energy: -132.241 flat angles C4'-P-C4' energy: -128.788 flat angles P-C4'-P energy: -75.243 tors. eta vs tors. theta energy: -151.005 Dist. restrs. and SS energy: 18.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1740.006351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.006351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.148429 (E_RNA) where: Base-Base interactions energy: -1246.815 where: short stacking energy: -505.567 Base-Backbone interact. energy: -3.766 local terms energy: -511.567640 where: bonds (distance) C4'-P energy: -96.502 bonds (distance) P-C4' energy: -110.512 flat angles C4'-P-C4' energy: -113.080 flat angles P-C4'-P energy: -62.923 tors. eta vs tors. theta energy: -128.551 Dist. restrs. and SS energy: 22.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2490.446464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.446464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.095873 (E_RNA) where: Base-Base interactions energy: -1739.409 where: short stacking energy: -751.159 Base-Backbone interact. energy: -2.227 local terms energy: -756.459918 where: bonds (distance) C4'-P energy: -147.983 bonds (distance) P-C4' energy: -129.347 flat angles C4'-P-C4' energy: -166.213 flat angles P-C4'-P energy: -105.541 tors. eta vs tors. theta energy: -207.377 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -2439.138923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.138923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.539429 (E_RNA) where: Base-Base interactions energy: -1681.072 where: short stacking energy: -741.222 Base-Backbone interact. energy: -3.623 local terms energy: -760.844291 where: bonds (distance) C4'-P energy: -124.083 bonds (distance) P-C4' energy: -161.787 flat angles C4'-P-C4' energy: -150.827 flat angles P-C4'-P energy: -107.083 tors. eta vs tors. theta energy: -217.065 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: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -2336.245953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.245953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.906571 (E_RNA) where: Base-Base interactions energy: -1624.235 where: short stacking energy: -697.251 Base-Backbone interact. energy: -2.472 local terms energy: -720.199794 where: bonds (distance) C4'-P energy: -114.615 bonds (distance) P-C4' energy: -151.501 flat angles C4'-P-C4' energy: -141.687 flat angles P-C4'-P energy: -98.411 tors. eta vs tors. theta energy: -213.986 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: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -2222.744658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.744658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.003426 (E_RNA) where: Base-Base interactions energy: -1576.240 where: short stacking energy: -675.042 Base-Backbone interact. energy: -0.109 local terms energy: -655.654036 where: bonds (distance) C4'-P energy: -122.875 bonds (distance) P-C4' energy: -128.679 flat angles C4'-P-C4' energy: -137.226 flat angles P-C4'-P energy: -75.952 tors. eta vs tors. theta energy: -190.922 Dist. restrs. and SS energy: 9.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -2139.727911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.727911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.761272 (E_RNA) where: Base-Base interactions energy: -1496.971 where: short stacking energy: -675.795 Base-Backbone interact. energy: -2.772 local terms energy: -655.018502 where: bonds (distance) C4'-P energy: -111.963 bonds (distance) P-C4' energy: -123.423 flat angles C4'-P-C4' energy: -131.023 flat angles P-C4'-P energy: -95.487 tors. eta vs tors. theta energy: -193.123 Dist. restrs. and SS energy: 15.033 (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: 1 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -2009.907686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.907686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.859242 (E_RNA) where: Base-Base interactions energy: -1391.154 where: short stacking energy: -605.576 Base-Backbone interact. energy: 0.569 local terms energy: -635.273922 where: bonds (distance) C4'-P energy: -114.004 bonds (distance) P-C4' energy: -132.788 flat angles C4'-P-C4' energy: -127.936 flat angles P-C4'-P energy: -85.102 tors. eta vs tors. theta energy: -175.444 Dist. restrs. and SS energy: 15.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -1832.432603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.432603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.816175 (E_RNA) where: Base-Base interactions energy: -1283.110 where: short stacking energy: -520.861 Base-Backbone interact. energy: -3.009 local terms energy: -570.697559 where: bonds (distance) C4'-P energy: -106.211 bonds (distance) P-C4' energy: -122.355 flat angles C4'-P-C4' energy: -136.523 flat angles P-C4'-P energy: -59.011 tors. eta vs tors. theta energy: -146.598 Dist. restrs. and SS energy: 24.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1782.775394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.775394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.560917 (E_RNA) where: Base-Base interactions energy: -1277.079 where: short stacking energy: -527.015 Base-Backbone interact. energy: -3.302 local terms energy: -530.179727 where: bonds (distance) C4'-P energy: -88.565 bonds (distance) P-C4' energy: -112.739 flat angles C4'-P-C4' energy: -120.190 flat angles P-C4'-P energy: -75.842 tors. eta vs tors. theta energy: -132.845 Dist. restrs. and SS energy: 27.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2458.201416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.201416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.080873 (E_RNA) where: Base-Base interactions energy: -1689.656 where: short stacking energy: -721.900 Base-Backbone interact. energy: -1.954 local terms energy: -773.470458 where: bonds (distance) C4'-P energy: -141.073 bonds (distance) P-C4' energy: -152.666 flat angles C4'-P-C4' energy: -167.048 flat angles P-C4'-P energy: -101.801 tors. eta vs tors. theta energy: -210.882 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -2434.916021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.916021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.428684 (E_RNA) where: Base-Base interactions energy: -1692.100 where: short stacking energy: -756.656 Base-Backbone interact. energy: -3.975 local terms energy: -744.353371 where: bonds (distance) C4'-P energy: -123.227 bonds (distance) P-C4' energy: -147.108 flat angles C4'-P-C4' energy: -157.012 flat angles P-C4'-P energy: -98.719 tors. eta vs tors. theta energy: -218.287 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -2370.110228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.110228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.527617 (E_RNA) where: Base-Base interactions energy: -1620.065 where: short stacking energy: -706.121 Base-Backbone interact. energy: -2.715 local terms energy: -756.747889 where: bonds (distance) C4'-P energy: -139.166 bonds (distance) P-C4' energy: -134.035 flat angles C4'-P-C4' energy: -166.123 flat angles P-C4'-P energy: -108.837 tors. eta vs tors. theta energy: -208.587 Dist. restrs. and SS energy: 9.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -2212.627670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.627670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.259414 (E_RNA) where: Base-Base interactions energy: -1528.181 where: short stacking energy: -653.798 Base-Backbone interact. energy: -1.891 local terms energy: -689.187319 where: bonds (distance) C4'-P energy: -124.054 bonds (distance) P-C4' energy: -143.386 flat angles C4'-P-C4' energy: -146.981 flat angles P-C4'-P energy: -91.220 tors. eta vs tors. theta energy: -183.546 Dist. restrs. and SS energy: 6.632 (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: 3 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -2160.323899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.323899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.830457 (E_RNA) where: Base-Base interactions energy: -1487.308 where: short stacking energy: -666.648 Base-Backbone interact. energy: -3.247 local terms energy: -683.275789 where: bonds (distance) C4'-P energy: -131.419 bonds (distance) P-C4' energy: -126.653 flat angles C4'-P-C4' energy: -151.066 flat angles P-C4'-P energy: -89.014 tors. eta vs tors. theta energy: -185.124 Dist. restrs. and SS energy: 13.507 (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: 394 Temperature: 1.221429 Total energy: -1940.498581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.498581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.786438 (E_RNA) where: Base-Base interactions energy: -1342.097 where: short stacking energy: -559.930 Base-Backbone interact. energy: -1.237 local terms energy: -614.452066 where: bonds (distance) C4'-P energy: -115.172 bonds (distance) P-C4' energy: -135.729 flat angles C4'-P-C4' energy: -138.760 flat angles P-C4'-P energy: -73.786 tors. eta vs tors. theta energy: -151.004 Dist. restrs. and SS energy: 17.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -1799.599998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.599998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.691889 (E_RNA) where: Base-Base interactions energy: -1285.674 where: short stacking energy: -539.233 Base-Backbone interact. energy: -1.932 local terms energy: -536.086287 where: bonds (distance) C4'-P energy: -98.253 bonds (distance) P-C4' energy: -118.703 flat angles C4'-P-C4' energy: -117.648 flat angles P-C4'-P energy: -74.496 tors. eta vs tors. theta energy: -126.986 Dist. restrs. and SS energy: 24.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1778.140787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.140787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.045755 (E_RNA) where: Base-Base interactions energy: -1246.539 where: short stacking energy: -542.276 Base-Backbone interact. energy: -0.228 local terms energy: -562.278845 where: bonds (distance) C4'-P energy: -101.397 bonds (distance) P-C4' energy: -102.501 flat angles C4'-P-C4' energy: -133.742 flat angles P-C4'-P energy: -66.479 tors. eta vs tors. theta energy: -158.160 Dist. restrs. and SS energy: 30.905 (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: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2501.596005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.596005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.687982 (E_RNA) where: Base-Base interactions energy: -1745.185 where: short stacking energy: -770.690 Base-Backbone interact. energy: -1.413 local terms energy: -767.090542 where: bonds (distance) C4'-P energy: -146.955 bonds (distance) P-C4' energy: -129.257 flat angles C4'-P-C4' energy: -168.869 flat angles P-C4'-P energy: -106.424 tors. eta vs tors. theta energy: -215.586 Dist. restrs. and SS energy: 12.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -2419.121871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.121871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.919327 (E_RNA) where: Base-Base interactions energy: -1672.808 where: short stacking energy: -732.769 Base-Backbone interact. energy: 0.583 local terms energy: -754.694126 where: bonds (distance) C4'-P energy: -147.190 bonds (distance) P-C4' energy: -131.936 flat angles C4'-P-C4' energy: -151.805 flat angles P-C4'-P energy: -111.693 tors. eta vs tors. theta energy: -212.070 Dist. restrs. and SS energy: 7.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -2363.326879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.326879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.781608 (E_RNA) where: Base-Base interactions energy: -1642.660 where: short stacking energy: -749.743 Base-Backbone interact. energy: -2.054 local terms energy: -725.067386 where: bonds (distance) C4'-P energy: -115.478 bonds (distance) P-C4' energy: -132.787 flat angles C4'-P-C4' energy: -159.124 flat angles P-C4'-P energy: -108.258 tors. eta vs tors. theta energy: -209.420 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -2217.323144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.323144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.906894 (E_RNA) where: Base-Base interactions energy: -1548.126 where: short stacking energy: -652.774 Base-Backbone interact. energy: 7.134 local terms energy: -682.914469 where: bonds (distance) C4'-P energy: -127.127 bonds (distance) P-C4' energy: -136.224 flat angles C4'-P-C4' energy: -135.296 flat angles P-C4'-P energy: -99.955 tors. eta vs tors. theta energy: -184.312 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -2096.924031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.924031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.215481 (E_RNA) where: Base-Base interactions energy: -1437.498 where: short stacking energy: -615.297 Base-Backbone interact. energy: -2.072 local terms energy: -674.646338 where: bonds (distance) C4'-P energy: -128.301 bonds (distance) P-C4' energy: -136.193 flat angles C4'-P-C4' energy: -135.864 flat angles P-C4'-P energy: -87.219 tors. eta vs tors. theta energy: -187.069 Dist. restrs. and SS energy: 17.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -1999.334860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.334860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.649568 (E_RNA) where: Base-Base interactions energy: -1357.830 where: short stacking energy: -560.639 Base-Backbone interact. energy: -3.063 local terms energy: -658.756593 where: bonds (distance) C4'-P energy: -127.704 bonds (distance) P-C4' energy: -136.005 flat angles C4'-P-C4' energy: -145.233 flat angles P-C4'-P energy: -91.568 tors. eta vs tors. theta energy: -158.248 Dist. restrs. and SS energy: 20.315 (S_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: 395 Temperature: 1.285714 Total energy: -1854.855075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.855075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.091679 (E_RNA) where: Base-Base interactions energy: -1301.794 where: short stacking energy: -553.300 Base-Backbone interact. energy: -2.069 local terms energy: -563.229044 where: bonds (distance) C4'-P energy: -102.544 bonds (distance) P-C4' energy: -108.007 flat angles C4'-P-C4' energy: -136.767 flat angles P-C4'-P energy: -64.723 tors. eta vs tors. theta energy: -151.187 Dist. restrs. and SS energy: 12.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1750.960277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.960277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.821983 (E_RNA) where: Base-Base interactions energy: -1220.446 where: short stacking energy: -531.422 Base-Backbone interact. energy: 0.669 local terms energy: -558.044397 where: bonds (distance) C4'-P energy: -98.835 bonds (distance) P-C4' energy: -103.101 flat angles C4'-P-C4' energy: -131.743 flat angles P-C4'-P energy: -80.915 tors. eta vs tors. theta energy: -143.451 Dist. restrs. and SS energy: 26.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2492.790547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.790547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.547476 (E_RNA) where: Base-Base interactions energy: -1723.195 where: short stacking energy: -753.831 Base-Backbone interact. energy: -3.662 local terms energy: -772.690495 where: bonds (distance) C4'-P energy: -140.447 bonds (distance) P-C4' energy: -158.360 flat angles C4'-P-C4' energy: -153.623 flat angles P-C4'-P energy: -107.654 tors. eta vs tors. theta energy: -212.607 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -2419.731265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.731265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.180379 (E_RNA) where: Base-Base interactions energy: -1676.530 where: short stacking energy: -761.331 Base-Backbone interact. energy: -1.801 local terms energy: -749.848683 where: bonds (distance) C4'-P energy: -139.146 bonds (distance) P-C4' energy: -147.545 flat angles C4'-P-C4' energy: -162.835 flat angles P-C4'-P energy: -92.093 tors. eta vs tors. theta energy: -208.230 Dist. restrs. and SS energy: 8.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -2391.731397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.731397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.418104 (E_RNA) where: Base-Base interactions energy: -1616.788 where: short stacking energy: -733.583 Base-Backbone interact. energy: 0.025 local terms energy: -780.655806 where: bonds (distance) C4'-P energy: -141.954 bonds (distance) P-C4' energy: -139.351 flat angles C4'-P-C4' energy: -171.715 flat angles P-C4'-P energy: -114.487 tors. eta vs tors. theta energy: -213.149 Dist. restrs. and SS energy: 5.687 (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: 4 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -2212.156305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.156305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.551825 (E_RNA) where: Base-Base interactions energy: -1520.670 where: short stacking energy: -636.462 Base-Backbone interact. energy: 2.183 local terms energy: -702.065374 where: bonds (distance) C4'-P energy: -122.938 bonds (distance) P-C4' energy: -147.747 flat angles C4'-P-C4' energy: -152.070 flat angles P-C4'-P energy: -81.777 tors. eta vs tors. theta energy: -197.534 Dist. restrs. and SS energy: 8.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -2107.310103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.310103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.127918 (E_RNA) where: Base-Base interactions energy: -1464.155 where: short stacking energy: -619.359 Base-Backbone interact. energy: -5.401 local terms energy: -651.572034 where: bonds (distance) C4'-P energy: -136.538 bonds (distance) P-C4' energy: -126.102 flat angles C4'-P-C4' energy: -137.582 flat angles P-C4'-P energy: -70.909 tors. eta vs tors. theta energy: -180.440 Dist. restrs. and SS energy: 13.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -1969.005345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.005345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.796699 (E_RNA) where: Base-Base interactions energy: -1363.740 where: short stacking energy: -586.434 Base-Backbone interact. energy: 1.593 local terms energy: -626.650509 where: bonds (distance) C4'-P energy: -125.267 bonds (distance) P-C4' energy: -132.521 flat angles C4'-P-C4' energy: -120.880 flat angles P-C4'-P energy: -90.800 tors. eta vs tors. theta energy: -157.182 Dist. restrs. and SS energy: 19.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -1883.714474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.714474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.224285 (E_RNA) where: Base-Base interactions energy: -1307.886 where: short stacking energy: -562.137 Base-Backbone interact. energy: 5.868 local terms energy: -597.206221 where: bonds (distance) C4'-P energy: -114.950 bonds (distance) P-C4' energy: -124.208 flat angles C4'-P-C4' energy: -124.549 flat angles P-C4'-P energy: -69.394 tors. eta vs tors. theta energy: -164.105 Dist. restrs. and SS energy: 15.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1760.144676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.144676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.780884 (E_RNA) where: Base-Base interactions energy: -1247.453 where: short stacking energy: -513.388 Base-Backbone interact. energy: 2.387 local terms energy: -539.715044 where: bonds (distance) C4'-P energy: -98.854 bonds (distance) P-C4' energy: -99.548 flat angles C4'-P-C4' energy: -113.791 flat angles P-C4'-P energy: -82.315 tors. eta vs tors. theta energy: -145.207 Dist. restrs. and SS energy: 24.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2530.370419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.370419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.099528 (E_RNA) where: Base-Base interactions energy: -1761.796 where: short stacking energy: -766.825 Base-Backbone interact. energy: -1.759 local terms energy: -769.543993 where: bonds (distance) C4'-P energy: -135.178 bonds (distance) P-C4' energy: -136.905 flat angles C4'-P-C4' energy: -171.365 flat angles P-C4'-P energy: -101.682 tors. eta vs tors. theta energy: -224.414 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: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -2439.687335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.687335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.937212 (E_RNA) where: Base-Base interactions energy: -1672.457 where: short stacking energy: -773.682 Base-Backbone interact. energy: 2.918 local terms energy: -780.397813 where: bonds (distance) C4'-P energy: -148.023 bonds (distance) P-C4' energy: -145.225 flat angles C4'-P-C4' energy: -159.818 flat angles P-C4'-P energy: -111.968 tors. eta vs tors. theta energy: -215.364 Dist. restrs. and SS energy: 10.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -2404.175732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.175732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.153202 (E_RNA) where: Base-Base interactions energy: -1657.336 where: short stacking energy: -756.680 Base-Backbone interact. energy: -3.629 local terms energy: -749.187889 where: bonds (distance) C4'-P energy: -126.100 bonds (distance) P-C4' energy: -143.792 flat angles C4'-P-C4' energy: -154.674 flat angles P-C4'-P energy: -96.243 tors. eta vs tors. theta energy: -228.379 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -2228.695319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.695319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.755908 (E_RNA) where: Base-Base interactions energy: -1556.551 where: short stacking energy: -659.678 Base-Backbone interact. energy: -2.396 local terms energy: -677.808879 where: bonds (distance) C4'-P energy: -115.273 bonds (distance) P-C4' energy: -148.226 flat angles C4'-P-C4' energy: -134.830 flat angles P-C4'-P energy: -97.069 tors. eta vs tors. theta energy: -182.411 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -2122.073381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.073381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.357385 (E_RNA) where: Base-Base interactions energy: -1492.527 where: short stacking energy: -639.412 Base-Backbone interact. energy: -2.716 local terms energy: -636.113417 where: bonds (distance) C4'-P energy: -121.872 bonds (distance) P-C4' energy: -121.373 flat angles C4'-P-C4' energy: -124.817 flat angles P-C4'-P energy: -91.067 tors. eta vs tors. theta energy: -176.985 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: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -1912.153407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.153407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.124068 (E_RNA) where: Base-Base interactions energy: -1335.907 where: short stacking energy: -566.226 Base-Backbone interact. energy: -1.756 local terms energy: -583.461500 where: bonds (distance) C4'-P energy: -106.689 bonds (distance) P-C4' energy: -120.446 flat angles C4'-P-C4' energy: -125.948 flat angles P-C4'-P energy: -78.642 tors. eta vs tors. theta energy: -151.736 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: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -1811.072353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.072353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.855829 (E_RNA) where: Base-Base interactions energy: -1254.106 where: short stacking energy: -544.857 Base-Backbone interact. energy: -0.698 local terms energy: -570.052135 where: bonds (distance) C4'-P energy: -132.104 bonds (distance) P-C4' energy: -105.623 flat angles C4'-P-C4' energy: -117.072 flat angles P-C4'-P energy: -65.053 tors. eta vs tors. theta energy: -150.199 Dist. restrs. and SS energy: 13.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1785.794757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.794757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.503341 (E_RNA) where: Base-Base interactions energy: -1281.736 where: short stacking energy: -515.211 Base-Backbone interact. energy: 0.155 local terms energy: -527.922887 where: bonds (distance) C4'-P energy: -93.569 bonds (distance) P-C4' energy: -107.521 flat angles C4'-P-C4' energy: -115.465 flat angles P-C4'-P energy: -59.481 tors. eta vs tors. theta energy: -151.888 Dist. restrs. and SS energy: 23.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2536.213588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.213588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.353019 (E_RNA) where: Base-Base interactions energy: -1759.900 where: short stacking energy: -767.506 Base-Backbone interact. energy: -0.626 local terms energy: -778.827055 where: bonds (distance) C4'-P energy: -133.434 bonds (distance) P-C4' energy: -148.007 flat angles C4'-P-C4' energy: -162.247 flat angles P-C4'-P energy: -122.287 tors. eta vs tors. theta energy: -212.852 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: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -2425.398026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.398026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.901333 (E_RNA) where: Base-Base interactions energy: -1675.550 where: short stacking energy: -740.797 Base-Backbone interact. energy: -0.422 local terms energy: -758.928877 where: bonds (distance) C4'-P energy: -141.678 bonds (distance) P-C4' energy: -141.200 flat angles C4'-P-C4' energy: -164.439 flat angles P-C4'-P energy: -101.973 tors. eta vs tors. theta energy: -209.639 Dist. restrs. and SS energy: 9.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -2371.646246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.646246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.461459 (E_RNA) where: Base-Base interactions energy: -1640.147 where: short stacking energy: -743.756 Base-Backbone interact. energy: -1.642 local terms energy: -735.671861 where: bonds (distance) C4'-P energy: -129.521 bonds (distance) P-C4' energy: -123.629 flat angles C4'-P-C4' energy: -150.199 flat angles P-C4'-P energy: -113.334 tors. eta vs tors. theta energy: -218.988 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -2210.069870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.069870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.280212 (E_RNA) where: Base-Base interactions energy: -1521.292 where: short stacking energy: -663.636 Base-Backbone interact. energy: -1.033 local terms energy: -696.954331 where: bonds (distance) C4'-P energy: -137.540 bonds (distance) P-C4' energy: -117.713 flat angles C4'-P-C4' energy: -145.578 flat angles P-C4'-P energy: -97.116 tors. eta vs tors. theta energy: -199.008 Dist. restrs. and SS energy: 9.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -2120.611315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.611315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.518732 (E_RNA) where: Base-Base interactions energy: -1494.232 where: short stacking energy: -651.637 Base-Backbone interact. energy: -1.247 local terms energy: -640.039626 where: bonds (distance) C4'-P energy: -122.808 bonds (distance) P-C4' energy: -131.215 flat angles C4'-P-C4' energy: -141.844 flat angles P-C4'-P energy: -64.953 tors. eta vs tors. theta energy: -179.220 Dist. restrs. and SS energy: 14.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -2001.608312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.608312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.419682 (E_RNA) where: Base-Base interactions energy: -1391.917 where: short stacking energy: -591.807 Base-Backbone interact. energy: 3.195 local terms energy: -622.697540 where: bonds (distance) C4'-P energy: -119.828 bonds (distance) P-C4' energy: -124.263 flat angles C4'-P-C4' energy: -129.746 flat angles P-C4'-P energy: -83.747 tors. eta vs tors. theta energy: -165.114 Dist. restrs. and SS energy: 9.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -1856.061067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.061067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.815292 (E_RNA) where: Base-Base interactions energy: -1279.389 where: short stacking energy: -553.476 Base-Backbone interact. energy: -1.172 local terms energy: -591.254380 where: bonds (distance) C4'-P energy: -107.549 bonds (distance) P-C4' energy: -128.019 flat angles C4'-P-C4' energy: -122.192 flat angles P-C4'-P energy: -86.394 tors. eta vs tors. theta energy: -147.100 Dist. restrs. and SS energy: 15.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1808.620928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.620928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.600541 (E_RNA) where: Base-Base interactions energy: -1255.913 where: short stacking energy: -545.163 Base-Backbone interact. energy: -3.233 local terms energy: -571.455366 where: bonds (distance) C4'-P energy: -111.820 bonds (distance) P-C4' energy: -122.557 flat angles C4'-P-C4' energy: -129.069 flat angles P-C4'-P energy: -71.707 tors. eta vs tors. theta energy: -136.301 Dist. restrs. and SS energy: 21.980 (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: 399 Temperature: 0.900000 Total energy: -2523.570200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.570200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.457364 (E_RNA) where: Base-Base interactions energy: -1758.086 where: short stacking energy: -764.953 Base-Backbone interact. energy: 0.201 local terms energy: -770.572656 where: bonds (distance) C4'-P energy: -140.715 bonds (distance) P-C4' energy: -143.702 flat angles C4'-P-C4' energy: -164.262 flat angles P-C4'-P energy: -113.637 tors. eta vs tors. theta energy: -208.257 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: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -2445.571827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.571827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.854475 (E_RNA) where: Base-Base interactions energy: -1678.759 where: short stacking energy: -737.101 Base-Backbone interact. energy: -2.159 local terms energy: -770.936831 where: bonds (distance) C4'-P energy: -139.941 bonds (distance) P-C4' energy: -148.404 flat angles C4'-P-C4' energy: -169.216 flat angles P-C4'-P energy: -98.832 tors. eta vs tors. theta energy: -214.544 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -2378.841034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.841034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.089782 (E_RNA) where: Base-Base interactions energy: -1654.900 where: short stacking energy: -751.498 Base-Backbone interact. energy: 0.141 local terms energy: -733.330497 where: bonds (distance) C4'-P energy: -134.589 bonds (distance) P-C4' energy: -129.023 flat angles C4'-P-C4' energy: -153.452 flat angles P-C4'-P energy: -104.469 tors. eta vs tors. theta energy: -211.798 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: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -2221.967359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.967359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.776997 (E_RNA) where: Base-Base interactions energy: -1518.492 where: short stacking energy: -651.150 Base-Backbone interact. energy: 7.162 local terms energy: -721.446470 where: bonds (distance) C4'-P energy: -121.314 bonds (distance) P-C4' energy: -143.007 flat angles C4'-P-C4' energy: -160.810 flat angles P-C4'-P energy: -105.464 tors. eta vs tors. theta energy: -190.851 Dist. restrs. and SS energy: 10.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -2093.950068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.950068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.835676 (E_RNA) where: Base-Base interactions energy: -1442.578 where: short stacking energy: -638.339 Base-Backbone interact. energy: -2.007 local terms energy: -663.250802 where: bonds (distance) C4'-P energy: -120.893 bonds (distance) P-C4' energy: -128.124 flat angles C4'-P-C4' energy: -142.428 flat angles P-C4'-P energy: -94.320 tors. eta vs tors. theta energy: -177.486 Dist. restrs. and SS energy: 13.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -1957.665233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.665233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.293101 (E_RNA) where: Base-Base interactions energy: -1366.203 where: short stacking energy: -575.554 Base-Backbone interact. energy: -1.561 local terms energy: -603.529571 where: bonds (distance) C4'-P energy: -118.721 bonds (distance) P-C4' energy: -115.031 flat angles C4'-P-C4' energy: -137.085 flat angles P-C4'-P energy: -77.963 tors. eta vs tors. theta energy: -154.729 Dist. restrs. and SS energy: 13.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -1898.773530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.773530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.703737 (E_RNA) where: Base-Base interactions energy: -1304.653 where: short stacking energy: -579.835 Base-Backbone interact. energy: 2.189 local terms energy: -606.240208 where: bonds (distance) C4'-P energy: -113.912 bonds (distance) P-C4' energy: -123.885 flat angles C4'-P-C4' energy: -128.084 flat angles P-C4'-P energy: -75.835 tors. eta vs tors. theta energy: -164.524 Dist. restrs. and SS energy: 9.930 (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: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1677.104844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.104844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.910934 (E_RNA) where: Base-Base interactions energy: -1182.418 where: short stacking energy: -500.712 Base-Backbone interact. energy: 2.786 local terms energy: -530.278815 where: bonds (distance) C4'-P energy: -108.270 bonds (distance) P-C4' energy: -98.094 flat angles C4'-P-C4' energy: -107.863 flat angles P-C4'-P energy: -86.734 tors. eta vs tors. theta energy: -129.318 Dist. restrs. and SS energy: 32.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2541.403685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.403685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.477958 (E_RNA) where: Base-Base interactions energy: -1762.406 where: short stacking energy: -769.189 Base-Backbone interact. energy: -0.340 local terms energy: -780.732190 where: bonds (distance) C4'-P energy: -162.141 bonds (distance) P-C4' energy: -146.247 flat angles C4'-P-C4' energy: -153.412 flat angles P-C4'-P energy: -106.883 tors. eta vs tors. theta energy: -212.050 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -2430.213502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.213502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.441254 (E_RNA) where: Base-Base interactions energy: -1643.568 where: short stacking energy: -743.527 Base-Backbone interact. energy: -2.764 local terms energy: -790.109071 where: bonds (distance) C4'-P energy: -153.102 bonds (distance) P-C4' energy: -150.396 flat angles C4'-P-C4' energy: -161.573 flat angles P-C4'-P energy: -113.880 tors. eta vs tors. theta energy: -211.158 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -2447.385153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.385153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.511208 (E_RNA) where: Base-Base interactions energy: -1707.232 where: short stacking energy: -747.499 Base-Backbone interact. energy: 2.991 local terms energy: -751.269961 where: bonds (distance) C4'-P energy: -144.225 bonds (distance) P-C4' energy: -135.248 flat angles C4'-P-C4' energy: -154.854 flat angles P-C4'-P energy: -108.270 tors. eta vs tors. theta energy: -208.674 Dist. restrs. and SS energy: 8.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -2260.807295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.807295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.678189 (E_RNA) where: Base-Base interactions energy: -1542.557 where: short stacking energy: -677.704 Base-Backbone interact. energy: 0.710 local terms energy: -730.830912 where: bonds (distance) C4'-P energy: -138.157 bonds (distance) P-C4' energy: -145.784 flat angles C4'-P-C4' energy: -159.904 flat angles P-C4'-P energy: -95.190 tors. eta vs tors. theta energy: -191.797 Dist. restrs. and SS energy: 11.871 (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: 3 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -2168.872923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.872923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.967078 (E_RNA) where: Base-Base interactions energy: -1511.760 where: short stacking energy: -653.423 Base-Backbone interact. energy: -0.508 local terms energy: -670.699446 where: bonds (distance) C4'-P energy: -107.590 bonds (distance) P-C4' energy: -131.687 flat angles C4'-P-C4' energy: -148.091 flat angles P-C4'-P energy: -85.839 tors. eta vs tors. theta energy: -197.492 Dist. restrs. and SS energy: 14.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -1955.223267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.223267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.376912 (E_RNA) where: Base-Base interactions energy: -1361.211 where: short stacking energy: -580.613 Base-Backbone interact. energy: -2.890 local terms energy: -602.275883 where: bonds (distance) C4'-P energy: -116.437 bonds (distance) P-C4' energy: -103.684 flat angles C4'-P-C4' energy: -136.068 flat angles P-C4'-P energy: -86.855 tors. eta vs tors. theta energy: -159.231 Dist. restrs. and SS energy: 11.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -1948.136837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.136837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.026116 (E_RNA) where: Base-Base interactions energy: -1343.010 where: short stacking energy: -585.866 Base-Backbone interact. energy: -0.940 local terms energy: -616.075678 where: bonds (distance) C4'-P energy: -117.809 bonds (distance) P-C4' energy: -132.910 flat angles C4'-P-C4' energy: -128.119 flat angles P-C4'-P energy: -76.851 tors. eta vs tors. theta energy: -160.387 Dist. restrs. and SS energy: 11.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1784.924837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.924837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.471140 (E_RNA) where: Base-Base interactions energy: -1270.986 where: short stacking energy: -531.004 Base-Backbone interact. energy: 9.325 local terms energy: -548.810903 where: bonds (distance) C4'-P energy: -106.240 bonds (distance) P-C4' energy: -128.804 flat angles C4'-P-C4' energy: -119.093 flat angles P-C4'-P energy: -59.651 tors. eta vs tors. theta energy: -135.023 Dist. restrs. and SS energy: 25.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2540.098693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.098693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.981545 (E_RNA) where: Base-Base interactions energy: -1767.907 where: short stacking energy: -782.873 Base-Backbone interact. energy: -2.643 local terms energy: -773.430982 where: bonds (distance) C4'-P energy: -133.757 bonds (distance) P-C4' energy: -153.096 flat angles C4'-P-C4' energy: -162.452 flat angles P-C4'-P energy: -103.845 tors. eta vs tors. theta energy: -220.281 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: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -2457.906331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.906331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.053238 (E_RNA) where: Base-Base interactions energy: -1691.036 where: short stacking energy: -747.783 Base-Backbone interact. energy: -1.026 local terms energy: -772.991232 where: bonds (distance) C4'-P energy: -134.474 bonds (distance) P-C4' energy: -142.977 flat angles C4'-P-C4' energy: -167.903 flat angles P-C4'-P energy: -113.357 tors. eta vs tors. theta energy: -214.280 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: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -2349.044610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.044610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.945935 (E_RNA) where: Base-Base interactions energy: -1641.139 where: short stacking energy: -709.629 Base-Backbone interact. energy: -0.337 local terms energy: -715.469743 where: bonds (distance) C4'-P energy: -140.814 bonds (distance) P-C4' energy: -127.842 flat angles C4'-P-C4' energy: -142.924 flat angles P-C4'-P energy: -95.027 tors. eta vs tors. theta energy: -208.863 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -2201.974846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.974846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.391777 (E_RNA) where: Base-Base interactions energy: -1557.842 where: short stacking energy: -657.757 Base-Backbone interact. energy: 0.769 local terms energy: -661.318342 where: bonds (distance) C4'-P energy: -117.908 bonds (distance) P-C4' energy: -131.182 flat angles C4'-P-C4' energy: -150.642 flat angles P-C4'-P energy: -77.593 tors. eta vs tors. theta energy: -183.994 Dist. restrs. and SS energy: 16.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -2162.761947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.761947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.106863 (E_RNA) where: Base-Base interactions energy: -1478.034 where: short stacking energy: -633.355 Base-Backbone interact. energy: -2.942 local terms energy: -694.130515 where: bonds (distance) C4'-P energy: -132.384 bonds (distance) P-C4' energy: -110.316 flat angles C4'-P-C4' energy: -166.244 flat angles P-C4'-P energy: -93.812 tors. eta vs tors. theta energy: -191.375 Dist. restrs. and SS energy: 12.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -1954.497005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.497005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.937589 (E_RNA) where: Base-Base interactions energy: -1336.577 where: short stacking energy: -575.958 Base-Backbone interact. energy: 0.841 local terms energy: -631.201493 where: bonds (distance) C4'-P energy: -133.307 bonds (distance) P-C4' energy: -116.762 flat angles C4'-P-C4' energy: -138.701 flat angles P-C4'-P energy: -80.163 tors. eta vs tors. theta energy: -162.269 Dist. restrs. and SS energy: 12.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -1911.967448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.967448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.722117 (E_RNA) where: Base-Base interactions energy: -1351.601 where: short stacking energy: -579.425 Base-Backbone interact. energy: 0.268 local terms energy: -574.390003 where: bonds (distance) C4'-P energy: -85.499 bonds (distance) P-C4' energy: -114.886 flat angles C4'-P-C4' energy: -139.017 flat angles P-C4'-P energy: -85.160 tors. eta vs tors. theta energy: -149.828 Dist. restrs. and SS energy: 13.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1772.036739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.036739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.830679 (E_RNA) where: Base-Base interactions energy: -1201.413 where: short stacking energy: -532.226 Base-Backbone interact. energy: 0.767 local terms energy: -593.184940 where: bonds (distance) C4'-P energy: -123.155 bonds (distance) P-C4' energy: -105.256 flat angles C4'-P-C4' energy: -128.611 flat angles P-C4'-P energy: -81.284 tors. eta vs tors. theta energy: -154.879 Dist. restrs. and SS energy: 21.794 (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: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2526.145437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.145437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.438511 (E_RNA) where: Base-Base interactions energy: -1752.489 where: short stacking energy: -772.406 Base-Backbone interact. energy: -2.015 local terms energy: -777.934418 where: bonds (distance) C4'-P energy: -123.727 bonds (distance) P-C4' energy: -148.222 flat angles C4'-P-C4' energy: -178.083 flat angles P-C4'-P energy: -109.902 tors. eta vs tors. theta energy: -218.000 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -2425.168816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.168816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.442168 (E_RNA) where: Base-Base interactions energy: -1677.004 where: short stacking energy: -747.836 Base-Backbone interact. energy: -0.311 local terms energy: -754.127847 where: bonds (distance) C4'-P energy: -128.784 bonds (distance) P-C4' energy: -144.585 flat angles C4'-P-C4' energy: -161.467 flat angles P-C4'-P energy: -107.780 tors. eta vs tors. theta energy: -211.511 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -2291.943555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.943555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.168358 (E_RNA) where: Base-Base interactions energy: -1572.099 where: short stacking energy: -696.062 Base-Backbone interact. energy: -2.601 local terms energy: -727.468299 where: bonds (distance) C4'-P energy: -131.328 bonds (distance) P-C4' energy: -142.003 flat angles C4'-P-C4' energy: -149.050 flat angles P-C4'-P energy: -95.368 tors. eta vs tors. theta energy: -209.719 Dist. restrs. and SS energy: 10.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -2201.636661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.636661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.963718 (E_RNA) where: Base-Base interactions energy: -1514.625 where: short stacking energy: -649.246 Base-Backbone interact. energy: -0.985 local terms energy: -702.353323 where: bonds (distance) C4'-P energy: -144.053 bonds (distance) P-C4' energy: -141.126 flat angles C4'-P-C4' energy: -151.378 flat angles P-C4'-P energy: -87.250 tors. eta vs tors. theta energy: -178.546 Dist. restrs. and SS energy: 16.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -2150.034435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.034435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.486225 (E_RNA) where: Base-Base interactions energy: -1512.777 where: short stacking energy: -659.786 Base-Backbone interact. energy: 3.341 local terms energy: -649.049670 where: bonds (distance) C4'-P energy: -130.477 bonds (distance) P-C4' energy: -113.617 flat angles C4'-P-C4' energy: -128.335 flat angles P-C4'-P energy: -92.552 tors. eta vs tors. theta energy: -184.069 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -1975.607327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.607327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.486398 (E_RNA) where: Base-Base interactions energy: -1377.148 where: short stacking energy: -583.857 Base-Backbone interact. energy: -2.348 local terms energy: -609.990394 where: bonds (distance) C4'-P energy: -109.228 bonds (distance) P-C4' energy: -119.619 flat angles C4'-P-C4' energy: -146.399 flat angles P-C4'-P energy: -77.398 tors. eta vs tors. theta energy: -157.347 Dist. restrs. and SS energy: 13.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -1917.269734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.269734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.043521 (E_RNA) where: Base-Base interactions energy: -1356.013 where: short stacking energy: -579.424 Base-Backbone interact. energy: 1.369 local terms energy: -583.399406 where: bonds (distance) C4'-P energy: -107.910 bonds (distance) P-C4' energy: -112.022 flat angles C4'-P-C4' energy: -124.470 flat angles P-C4'-P energy: -77.397 tors. eta vs tors. theta energy: -161.601 Dist. restrs. and SS energy: 20.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1793.171548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.171548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.798093 (E_RNA) where: Base-Base interactions energy: -1253.491 where: short stacking energy: -535.454 Base-Backbone interact. energy: -1.121 local terms energy: -561.186404 where: bonds (distance) C4'-P energy: -88.235 bonds (distance) P-C4' energy: -108.572 flat angles C4'-P-C4' energy: -132.405 flat angles P-C4'-P energy: -86.706 tors. eta vs tors. theta energy: -145.268 Dist. restrs. and SS energy: 22.627 (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: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2535.683086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.683086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.415431 (E_RNA) where: Base-Base interactions energy: -1772.922 where: short stacking energy: -773.242 Base-Backbone interact. energy: -1.327 local terms energy: -767.166836 where: bonds (distance) C4'-P energy: -127.801 bonds (distance) P-C4' energy: -148.915 flat angles C4'-P-C4' energy: -167.241 flat angles P-C4'-P energy: -105.607 tors. eta vs tors. theta energy: -217.602 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -2414.991326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.991326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.722918 (E_RNA) where: Base-Base interactions energy: -1668.747 where: short stacking energy: -736.996 Base-Backbone interact. energy: -1.371 local terms energy: -748.605833 where: bonds (distance) C4'-P energy: -150.057 bonds (distance) P-C4' energy: -142.080 flat angles C4'-P-C4' energy: -152.554 flat angles P-C4'-P energy: -97.483 tors. eta vs tors. theta energy: -206.431 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: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -2339.773787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.773787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.587080 (E_RNA) where: Base-Base interactions energy: -1587.380 where: short stacking energy: -688.511 Base-Backbone interact. energy: -1.498 local terms energy: -759.708885 where: bonds (distance) C4'-P energy: -147.449 bonds (distance) P-C4' energy: -139.500 flat angles C4'-P-C4' energy: -160.212 flat angles P-C4'-P energy: -102.553 tors. eta vs tors. theta energy: -209.995 Dist. restrs. and SS energy: 8.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -2226.451317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.451317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.847191 (E_RNA) where: Base-Base interactions energy: -1524.664 where: short stacking energy: -664.530 Base-Backbone interact. energy: -3.684 local terms energy: -708.499074 where: bonds (distance) C4'-P energy: -125.034 bonds (distance) P-C4' energy: -144.157 flat angles C4'-P-C4' energy: -152.028 flat angles P-C4'-P energy: -104.556 tors. eta vs tors. theta energy: -182.724 Dist. restrs. and SS energy: 10.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -2132.299833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.299833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.178402 (E_RNA) where: Base-Base interactions energy: -1466.723 where: short stacking energy: -608.543 Base-Backbone interact. energy: -2.868 local terms energy: -678.587171 where: bonds (distance) C4'-P energy: -123.129 bonds (distance) P-C4' energy: -133.953 flat angles C4'-P-C4' energy: -151.665 flat angles P-C4'-P energy: -84.449 tors. eta vs tors. theta energy: -185.392 Dist. restrs. and SS energy: 15.879 (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: 5 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -1980.722785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.722785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.551823 (E_RNA) where: Base-Base interactions energy: -1428.172 where: short stacking energy: -571.316 Base-Backbone interact. energy: 1.671 local terms energy: -568.050800 where: bonds (distance) C4'-P energy: -121.420 bonds (distance) P-C4' energy: -97.456 flat angles C4'-P-C4' energy: -121.894 flat angles P-C4'-P energy: -81.854 tors. eta vs tors. theta energy: -145.428 Dist. restrs. and SS energy: 13.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -1881.927812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.927812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.184966 (E_RNA) where: Base-Base interactions energy: -1283.160 where: short stacking energy: -515.555 Base-Backbone interact. energy: -0.888 local terms energy: -611.137492 where: bonds (distance) C4'-P energy: -116.434 bonds (distance) P-C4' energy: -123.257 flat angles C4'-P-C4' energy: -140.854 flat angles P-C4'-P energy: -87.583 tors. eta vs tors. theta energy: -143.010 Dist. restrs. and SS energy: 13.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1754.875426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.875426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.422850 (E_RNA) where: Base-Base interactions energy: -1218.214 where: short stacking energy: -523.453 Base-Backbone interact. energy: -0.057 local terms energy: -566.152501 where: bonds (distance) C4'-P energy: -114.560 bonds (distance) P-C4' energy: -117.943 flat angles C4'-P-C4' energy: -126.878 flat angles P-C4'-P energy: -77.043 tors. eta vs tors. theta energy: -129.728 Dist. restrs. and SS energy: 29.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2539.228389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.228389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.984093 (E_RNA) where: Base-Base interactions energy: -1749.382 where: short stacking energy: -764.154 Base-Backbone interact. energy: -2.078 local terms energy: -790.524371 where: bonds (distance) C4'-P energy: -139.644 bonds (distance) P-C4' energy: -154.991 flat angles C4'-P-C4' energy: -164.362 flat angles P-C4'-P energy: -111.476 tors. eta vs tors. theta energy: -220.051 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -2423.264158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.264158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.700001 (E_RNA) where: Base-Base interactions energy: -1660.486 where: short stacking energy: -733.089 Base-Backbone interact. energy: -3.332 local terms energy: -762.882388 where: bonds (distance) C4'-P energy: -146.575 bonds (distance) P-C4' energy: -136.891 flat angles C4'-P-C4' energy: -165.650 flat angles P-C4'-P energy: -102.947 tors. eta vs tors. theta energy: -210.819 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: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -2325.121842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.121842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.820340 (E_RNA) where: Base-Base interactions energy: -1584.172 where: short stacking energy: -690.973 Base-Backbone interact. energy: -0.325 local terms energy: -750.323879 where: bonds (distance) C4'-P energy: -140.372 bonds (distance) P-C4' energy: -147.219 flat angles C4'-P-C4' energy: -160.851 flat angles P-C4'-P energy: -97.808 tors. eta vs tors. theta energy: -204.074 Dist. restrs. and SS energy: 9.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -2203.358373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.358373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.871361 (E_RNA) where: Base-Base interactions energy: -1551.218 where: short stacking energy: -665.646 Base-Backbone interact. energy: -1.642 local terms energy: -659.011303 where: bonds (distance) C4'-P energy: -134.149 bonds (distance) P-C4' energy: -125.432 flat angles C4'-P-C4' energy: -148.364 flat angles P-C4'-P energy: -79.914 tors. eta vs tors. theta energy: -171.153 Dist. restrs. and SS energy: 8.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -2122.908409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.908409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.032890 (E_RNA) where: Base-Base interactions energy: -1478.487 where: short stacking energy: -648.731 Base-Backbone interact. energy: 0.387 local terms energy: -658.932565 where: bonds (distance) C4'-P energy: -112.389 bonds (distance) P-C4' energy: -110.686 flat angles C4'-P-C4' energy: -149.496 flat angles P-C4'-P energy: -96.636 tors. eta vs tors. theta energy: -189.725 Dist. restrs. and SS energy: 14.124 (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: 5 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -1992.356896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.356896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.791862 (E_RNA) where: Base-Base interactions energy: -1376.866 where: short stacking energy: -560.788 Base-Backbone interact. energy: -2.160 local terms energy: -626.766694 where: bonds (distance) C4'-P energy: -129.009 bonds (distance) P-C4' energy: -118.717 flat angles C4'-P-C4' energy: -131.953 flat angles P-C4'-P energy: -88.083 tors. eta vs tors. theta energy: -159.005 Dist. restrs. and SS energy: 13.435 (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: 1 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -1852.790251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.790251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.715132 (E_RNA) where: Base-Base interactions energy: -1280.766 where: short stacking energy: -530.681 Base-Backbone interact. energy: 3.258 local terms energy: -584.206342 where: bonds (distance) C4'-P energy: -123.777 bonds (distance) P-C4' energy: -118.479 flat angles C4'-P-C4' energy: -118.258 flat angles P-C4'-P energy: -79.761 tors. eta vs tors. theta energy: -143.932 Dist. restrs. and SS energy: 8.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1787.236086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.236086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.484330 (E_RNA) where: Base-Base interactions energy: -1269.820 where: short stacking energy: -557.072 Base-Backbone interact. energy: 1.374 local terms energy: -543.037795 where: bonds (distance) C4'-P energy: -105.465 bonds (distance) P-C4' energy: -108.970 flat angles C4'-P-C4' energy: -135.427 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -137.532 Dist. restrs. and SS energy: 24.248 (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: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2542.386192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.386192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.423497 (E_RNA) where: Base-Base interactions energy: -1763.583 where: short stacking energy: -774.696 Base-Backbone interact. energy: -1.092 local terms energy: -781.747786 where: bonds (distance) C4'-P energy: -145.608 bonds (distance) P-C4' energy: -146.041 flat angles C4'-P-C4' energy: -160.567 flat angles P-C4'-P energy: -108.657 tors. eta vs tors. theta energy: -220.875 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -2467.742020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.742020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.578332 (E_RNA) where: Base-Base interactions energy: -1690.179 where: short stacking energy: -756.724 Base-Backbone interact. energy: -1.861 local terms energy: -779.538019 where: bonds (distance) C4'-P energy: -155.208 bonds (distance) P-C4' energy: -128.881 flat angles C4'-P-C4' energy: -167.855 flat angles P-C4'-P energy: -106.399 tors. eta vs tors. theta energy: -221.195 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -2369.207484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.207484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.210127 (E_RNA) where: Base-Base interactions energy: -1631.982 where: short stacking energy: -741.226 Base-Backbone interact. energy: 5.652 local terms energy: -750.880233 where: bonds (distance) C4'-P energy: -127.816 bonds (distance) P-C4' energy: -139.165 flat angles C4'-P-C4' energy: -162.361 flat angles P-C4'-P energy: -107.529 tors. eta vs tors. theta energy: -214.010 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -2225.507555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.507555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.875576 (E_RNA) where: Base-Base interactions energy: -1543.691 where: short stacking energy: -664.553 Base-Backbone interact. energy: -1.814 local terms energy: -689.370113 where: bonds (distance) C4'-P energy: -132.034 bonds (distance) P-C4' energy: -137.211 flat angles C4'-P-C4' energy: -147.676 flat angles P-C4'-P energy: -97.255 tors. eta vs tors. theta energy: -175.194 Dist. restrs. and SS energy: 9.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -2123.345031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.345031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.292770 (E_RNA) where: Base-Base interactions energy: -1489.541 where: short stacking energy: -643.226 Base-Backbone interact. energy: -1.166 local terms energy: -649.586234 where: bonds (distance) C4'-P energy: -101.540 bonds (distance) P-C4' energy: -125.478 flat angles C4'-P-C4' energy: -141.305 flat angles P-C4'-P energy: -97.103 tors. eta vs tors. theta energy: -184.160 Dist. restrs. and SS energy: 16.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -1998.299118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.299118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.815234 (E_RNA) where: Base-Base interactions energy: -1373.736 where: short stacking energy: -568.527 Base-Backbone interact. energy: -1.076 local terms energy: -631.002920 where: bonds (distance) C4'-P energy: -123.439 bonds (distance) P-C4' energy: -122.094 flat angles C4'-P-C4' energy: -123.162 flat angles P-C4'-P energy: -99.085 tors. eta vs tors. theta energy: -163.222 Dist. restrs. and SS energy: 7.516 (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: 1 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -1841.774886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.774886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.149594 (E_RNA) where: Base-Base interactions energy: -1298.843 where: short stacking energy: -553.200 Base-Backbone interact. energy: -3.584 local terms energy: -553.721812 where: bonds (distance) C4'-P energy: -112.345 bonds (distance) P-C4' energy: -99.054 flat angles C4'-P-C4' energy: -116.533 flat angles P-C4'-P energy: -65.820 tors. eta vs tors. theta energy: -159.970 Dist. restrs. and SS energy: 14.375 (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: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1801.992492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.992492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.889043 (E_RNA) where: Base-Base interactions energy: -1285.456 where: short stacking energy: -536.761 Base-Backbone interact. energy: -1.962 local terms energy: -533.471400 where: bonds (distance) C4'-P energy: -92.388 bonds (distance) P-C4' energy: -121.395 flat angles C4'-P-C4' energy: -130.218 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -145.853 Dist. restrs. and SS energy: 18.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2509.516582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.516582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.831341 (E_RNA) where: Base-Base interactions energy: -1751.391 where: short stacking energy: -759.832 Base-Backbone interact. energy: -2.491 local terms energy: -759.950152 where: bonds (distance) C4'-P energy: -152.985 bonds (distance) P-C4' energy: -138.492 flat angles C4'-P-C4' energy: -152.533 flat angles P-C4'-P energy: -101.438 tors. eta vs tors. theta energy: -214.502 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -2427.024060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.024060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.785635 (E_RNA) where: Base-Base interactions energy: -1684.654 where: short stacking energy: -753.799 Base-Backbone interact. energy: -0.836 local terms energy: -745.295181 where: bonds (distance) C4'-P energy: -137.867 bonds (distance) P-C4' energy: -138.624 flat angles C4'-P-C4' energy: -151.229 flat angles P-C4'-P energy: -104.257 tors. eta vs tors. theta energy: -213.318 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: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -2420.564374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.564374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.301763 (E_RNA) where: Base-Base interactions energy: -1680.421 where: short stacking energy: -751.651 Base-Backbone interact. energy: 0.463 local terms energy: -748.343615 where: bonds (distance) C4'-P energy: -122.950 bonds (distance) P-C4' energy: -136.970 flat angles C4'-P-C4' energy: -154.667 flat angles P-C4'-P energy: -104.025 tors. eta vs tors. theta energy: -229.732 Dist. restrs. and SS energy: 7.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -2240.920717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.920717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.208602 (E_RNA) where: Base-Base interactions energy: -1572.174 where: short stacking energy: -678.948 Base-Backbone interact. energy: -1.305 local terms energy: -677.729974 where: bonds (distance) C4'-P energy: -129.741 bonds (distance) P-C4' energy: -132.035 flat angles C4'-P-C4' energy: -128.624 flat angles P-C4'-P energy: -88.054 tors. eta vs tors. theta energy: -199.276 Dist. restrs. and SS energy: 10.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -2113.665790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.665790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.257917 (E_RNA) where: Base-Base interactions energy: -1441.638 where: short stacking energy: -616.283 Base-Backbone interact. energy: -2.748 local terms energy: -679.871383 where: bonds (distance) C4'-P energy: -113.727 bonds (distance) P-C4' energy: -137.359 flat angles C4'-P-C4' energy: -143.784 flat angles P-C4'-P energy: -95.187 tors. eta vs tors. theta energy: -189.814 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: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -2040.844788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.844788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.516164 (E_RNA) where: Base-Base interactions energy: -1420.879 where: short stacking energy: -606.844 Base-Backbone interact. energy: 0.739 local terms energy: -630.375691 where: bonds (distance) C4'-P energy: -123.511 bonds (distance) P-C4' energy: -103.834 flat angles C4'-P-C4' energy: -149.541 flat angles P-C4'-P energy: -89.458 tors. eta vs tors. theta energy: -164.031 Dist. restrs. and SS energy: 9.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -1842.651337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.651337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.387251 (E_RNA) where: Base-Base interactions energy: -1320.196 where: short stacking energy: -534.813 Base-Backbone interact. energy: -0.693 local terms energy: -537.498667 where: bonds (distance) C4'-P energy: -118.659 bonds (distance) P-C4' energy: -89.140 flat angles C4'-P-C4' energy: -123.734 flat angles P-C4'-P energy: -73.341 tors. eta vs tors. theta energy: -132.625 Dist. restrs. and SS energy: 15.736 (S_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: 406 Temperature: 1.350000 Total energy: -1798.570132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.570132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.961303 (E_RNA) where: Base-Base interactions energy: -1258.275 where: short stacking energy: -531.568 Base-Backbone interact. energy: 0.221 local terms energy: -563.907361 where: bonds (distance) C4'-P energy: -100.397 bonds (distance) P-C4' energy: -130.230 flat angles C4'-P-C4' energy: -123.260 flat angles P-C4'-P energy: -67.463 tors. eta vs tors. theta energy: -142.557 Dist. restrs. and SS energy: 23.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2540.288653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.288653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.553846 (E_RNA) where: Base-Base interactions energy: -1766.218 where: short stacking energy: -768.717 Base-Backbone interact. energy: -1.722 local terms energy: -778.613093 where: bonds (distance) C4'-P energy: -130.304 bonds (distance) P-C4' energy: -164.758 flat angles C4'-P-C4' energy: -161.793 flat angles P-C4'-P energy: -106.697 tors. eta vs tors. theta energy: -215.061 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: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -2437.775353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.775353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.358470 (E_RNA) where: Base-Base interactions energy: -1671.707 where: short stacking energy: -745.372 Base-Backbone interact. energy: -3.276 local terms energy: -766.375728 where: bonds (distance) C4'-P energy: -137.958 bonds (distance) P-C4' energy: -152.934 flat angles C4'-P-C4' energy: -160.633 flat angles P-C4'-P energy: -103.908 tors. eta vs tors. theta energy: -210.943 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -2366.704692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.704692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.959845 (E_RNA) where: Base-Base interactions energy: -1647.922 where: short stacking energy: -732.121 Base-Backbone interact. energy: -2.604 local terms energy: -722.433672 where: bonds (distance) C4'-P energy: -113.343 bonds (distance) P-C4' energy: -133.190 flat angles C4'-P-C4' energy: -165.807 flat angles P-C4'-P energy: -105.952 tors. eta vs tors. theta energy: -204.142 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -2271.508956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.508956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.887820 (E_RNA) where: Base-Base interactions energy: -1571.827 where: short stacking energy: -689.466 Base-Backbone interact. energy: -1.136 local terms energy: -705.925355 where: bonds (distance) C4'-P energy: -131.975 bonds (distance) P-C4' energy: -130.874 flat angles C4'-P-C4' energy: -143.061 flat angles P-C4'-P energy: -95.917 tors. eta vs tors. theta energy: -204.098 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -2228.468816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.468816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.455963 (E_RNA) where: Base-Base interactions energy: -1523.481 where: short stacking energy: -660.529 Base-Backbone interact. energy: 1.922 local terms energy: -718.897092 where: bonds (distance) C4'-P energy: -125.336 bonds (distance) P-C4' energy: -139.850 flat angles C4'-P-C4' energy: -152.445 flat angles P-C4'-P energy: -98.165 tors. eta vs tors. theta energy: -203.101 Dist. restrs. and SS energy: 11.987 (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: 5 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -2019.854661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.854661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.519426 (E_RNA) where: Base-Base interactions energy: -1435.790 where: short stacking energy: -612.184 Base-Backbone interact. energy: 0.724 local terms energy: -594.453250 where: bonds (distance) C4'-P energy: -113.238 bonds (distance) P-C4' energy: -118.491 flat angles C4'-P-C4' energy: -127.134 flat angles P-C4'-P energy: -65.979 tors. eta vs tors. theta energy: -169.612 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -1818.529924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.529924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.180520 (E_RNA) where: Base-Base interactions energy: -1299.024 where: short stacking energy: -550.456 Base-Backbone interact. energy: 3.098 local terms energy: -532.254095 where: bonds (distance) C4'-P energy: -107.777 bonds (distance) P-C4' energy: -86.788 flat angles C4'-P-C4' energy: -138.354 flat angles P-C4'-P energy: -67.359 tors. eta vs tors. theta energy: -131.976 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1784.003983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.003983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.215854 (E_RNA) where: Base-Base interactions energy: -1256.864 where: short stacking energy: -530.506 Base-Backbone interact. energy: 0.228 local terms energy: -552.580089 where: bonds (distance) C4'-P energy: -114.067 bonds (distance) P-C4' energy: -110.474 flat angles C4'-P-C4' energy: -118.674 flat angles P-C4'-P energy: -69.725 tors. eta vs tors. theta energy: -139.640 Dist. restrs. and SS energy: 25.212 (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: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2524.105854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.105854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.512910 (E_RNA) where: Base-Base interactions energy: -1758.774 where: short stacking energy: -774.647 Base-Backbone interact. energy: -1.054 local terms energy: -768.685294 where: bonds (distance) C4'-P energy: -146.143 bonds (distance) P-C4' energy: -139.905 flat angles C4'-P-C4' energy: -172.404 flat angles P-C4'-P energy: -104.232 tors. eta vs tors. theta energy: -206.001 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -2440.795188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.795188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.145778 (E_RNA) where: Base-Base interactions energy: -1677.916 where: short stacking energy: -757.981 Base-Backbone interact. energy: -3.471 local terms energy: -762.758948 where: bonds (distance) C4'-P energy: -151.170 bonds (distance) P-C4' energy: -131.658 flat angles C4'-P-C4' energy: -157.284 flat angles P-C4'-P energy: -100.857 tors. eta vs tors. theta energy: -221.791 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: 6 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -2387.922783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.922783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.678154 (E_RNA) where: Base-Base interactions energy: -1625.242 where: short stacking energy: -727.097 Base-Backbone interact. energy: -1.043 local terms energy: -768.393138 where: bonds (distance) C4'-P energy: -133.596 bonds (distance) P-C4' energy: -142.738 flat angles C4'-P-C4' energy: -168.821 flat angles P-C4'-P energy: -114.311 tors. eta vs tors. theta energy: -208.927 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -2273.134717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.134717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.209543 (E_RNA) where: Base-Base interactions energy: -1570.965 where: short stacking energy: -692.793 Base-Backbone interact. energy: -1.403 local terms energy: -711.841017 where: bonds (distance) C4'-P energy: -123.081 bonds (distance) P-C4' energy: -134.831 flat angles C4'-P-C4' energy: -149.536 flat angles P-C4'-P energy: -101.459 tors. eta vs tors. theta energy: -202.935 Dist. restrs. and SS energy: 11.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -2185.313959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.313959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.640247 (E_RNA) where: Base-Base interactions energy: -1520.532 where: short stacking energy: -638.768 Base-Backbone interact. energy: -1.350 local terms energy: -674.758372 where: bonds (distance) C4'-P energy: -139.127 bonds (distance) P-C4' energy: -121.368 flat angles C4'-P-C4' energy: -140.006 flat angles P-C4'-P energy: -83.318 tors. eta vs tors. theta energy: -190.940 Dist. restrs. and SS energy: 11.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -2001.905174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.905174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.432300 (E_RNA) where: Base-Base interactions energy: -1392.995 where: short stacking energy: -579.187 Base-Backbone interact. energy: 0.948 local terms energy: -620.385503 where: bonds (distance) C4'-P energy: -112.025 bonds (distance) P-C4' energy: -115.436 flat angles C4'-P-C4' energy: -148.119 flat angles P-C4'-P energy: -80.746 tors. eta vs tors. theta energy: -164.060 Dist. restrs. and SS energy: 10.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -1871.366898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.366898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.438455 (E_RNA) where: Base-Base interactions energy: -1329.216 where: short stacking energy: -535.864 Base-Backbone interact. energy: -0.144 local terms energy: -553.077925 where: bonds (distance) C4'-P energy: -99.430 bonds (distance) P-C4' energy: -116.590 flat angles C4'-P-C4' energy: -120.558 flat angles P-C4'-P energy: -75.222 tors. eta vs tors. theta energy: -141.279 Dist. restrs. and SS energy: 11.072 (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: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1753.458522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.458522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.767871 (E_RNA) where: Base-Base interactions energy: -1224.066 where: short stacking energy: -491.984 Base-Backbone interact. energy: -0.198 local terms energy: -552.503526 where: bonds (distance) C4'-P energy: -114.473 bonds (distance) P-C4' energy: -115.081 flat angles C4'-P-C4' energy: -121.083 flat angles P-C4'-P energy: -68.132 tors. eta vs tors. theta energy: -133.735 Dist. restrs. and SS energy: 23.309 (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: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2544.082548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.082548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.029206 (E_RNA) where: Base-Base interactions energy: -1767.465 where: short stacking energy: -786.063 Base-Backbone interact. energy: -0.241 local terms energy: -781.323693 where: bonds (distance) C4'-P energy: -148.858 bonds (distance) P-C4' energy: -137.609 flat angles C4'-P-C4' energy: -155.198 flat angles P-C4'-P energy: -117.242 tors. eta vs tors. theta energy: -222.417 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -2462.126506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.126506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.389153 (E_RNA) where: Base-Base interactions energy: -1671.545 where: short stacking energy: -744.023 Base-Backbone interact. energy: -3.006 local terms energy: -790.837971 where: bonds (distance) C4'-P energy: -152.359 bonds (distance) P-C4' energy: -146.593 flat angles C4'-P-C4' energy: -160.674 flat angles P-C4'-P energy: -106.314 tors. eta vs tors. theta energy: -224.898 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: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -2347.607416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.607416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.061993 (E_RNA) where: Base-Base interactions energy: -1600.675 where: short stacking energy: -713.404 Base-Backbone interact. energy: -1.517 local terms energy: -754.869819 where: bonds (distance) C4'-P energy: -153.006 bonds (distance) P-C4' energy: -142.967 flat angles C4'-P-C4' energy: -166.043 flat angles P-C4'-P energy: -91.612 tors. eta vs tors. theta energy: -201.242 Dist. restrs. and SS energy: 9.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -2241.811484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.811484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.435500 (E_RNA) where: Base-Base interactions energy: -1543.281 where: short stacking energy: -661.529 Base-Backbone interact. energy: -2.586 local terms energy: -701.568630 where: bonds (distance) C4'-P energy: -133.603 bonds (distance) P-C4' energy: -120.494 flat angles C4'-P-C4' energy: -159.618 flat angles P-C4'-P energy: -94.767 tors. eta vs tors. theta energy: -193.088 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: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -2183.032656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.032656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.861666 (E_RNA) where: Base-Base interactions energy: -1504.625 where: short stacking energy: -656.038 Base-Backbone interact. energy: -1.596 local terms energy: -685.640292 where: bonds (distance) C4'-P energy: -128.133 bonds (distance) P-C4' energy: -148.340 flat angles C4'-P-C4' energy: -145.926 flat angles P-C4'-P energy: -75.448 tors. eta vs tors. theta energy: -187.793 Dist. restrs. and SS energy: 8.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -2007.658889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.658889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.732851 (E_RNA) where: Base-Base interactions energy: -1384.959 where: short stacking energy: -599.204 Base-Backbone interact. energy: -0.858 local terms energy: -630.916055 where: bonds (distance) C4'-P energy: -129.879 bonds (distance) P-C4' energy: -117.079 flat angles C4'-P-C4' energy: -134.835 flat angles P-C4'-P energy: -78.771 tors. eta vs tors. theta energy: -170.352 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -1900.300991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.300991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.349641 (E_RNA) where: Base-Base interactions energy: -1324.411 where: short stacking energy: -545.558 Base-Backbone interact. energy: -3.469 local terms energy: -584.469644 where: bonds (distance) C4'-P energy: -103.876 bonds (distance) P-C4' energy: -114.843 flat angles C4'-P-C4' energy: -128.387 flat angles P-C4'-P energy: -88.619 tors. eta vs tors. theta energy: -148.744 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: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1783.337177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.337177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.547752 (E_RNA) where: Base-Base interactions energy: -1244.667 where: short stacking energy: -529.252 Base-Backbone interact. energy: -0.868 local terms energy: -561.012476 where: bonds (distance) C4'-P energy: -109.674 bonds (distance) P-C4' energy: -100.966 flat angles C4'-P-C4' energy: -126.126 flat angles P-C4'-P energy: -82.484 tors. eta vs tors. theta energy: -141.762 Dist. restrs. and SS energy: 23.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2546.628276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.628276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.551196 (E_RNA) where: Base-Base interactions energy: -1792.722 where: short stacking energy: -791.453 Base-Backbone interact. energy: -0.322 local terms energy: -758.506925 where: bonds (distance) C4'-P energy: -134.429 bonds (distance) P-C4' energy: -144.874 flat angles C4'-P-C4' energy: -156.980 flat angles P-C4'-P energy: -107.251 tors. eta vs tors. theta energy: -214.972 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -2442.527680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.527680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.496839 (E_RNA) where: Base-Base interactions energy: -1712.664 where: short stacking energy: -750.367 Base-Backbone interact. energy: 0.414 local terms energy: -734.247031 where: bonds (distance) C4'-P energy: -125.684 bonds (distance) P-C4' energy: -128.680 flat angles C4'-P-C4' energy: -162.597 flat angles P-C4'-P energy: -103.024 tors. eta vs tors. theta energy: -214.263 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -2353.174375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.174375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.242637 (E_RNA) where: Base-Base interactions energy: -1644.906 where: short stacking energy: -725.745 Base-Backbone interact. energy: -1.714 local terms energy: -716.622715 where: bonds (distance) C4'-P energy: -138.450 bonds (distance) P-C4' energy: -124.522 flat angles C4'-P-C4' energy: -155.713 flat angles P-C4'-P energy: -94.346 tors. eta vs tors. theta energy: -203.591 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: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -2265.952595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.952595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.406871 (E_RNA) where: Base-Base interactions energy: -1575.196 where: short stacking energy: -708.840 Base-Backbone interact. energy: -1.589 local terms energy: -697.621823 where: bonds (distance) C4'-P energy: -135.058 bonds (distance) P-C4' energy: -123.512 flat angles C4'-P-C4' energy: -147.980 flat angles P-C4'-P energy: -84.880 tors. eta vs tors. theta energy: -206.192 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: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -2146.953506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.953506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.105526 (E_RNA) where: Base-Base interactions energy: -1460.669 where: short stacking energy: -624.522 Base-Backbone interact. energy: -0.112 local terms energy: -699.324479 where: bonds (distance) C4'-P energy: -124.348 bonds (distance) P-C4' energy: -125.362 flat angles C4'-P-C4' energy: -156.261 flat angles P-C4'-P energy: -103.690 tors. eta vs tors. theta energy: -189.663 Dist. restrs. and SS energy: 13.152 (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: 5 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -2016.114513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.114513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.233904 (E_RNA) where: Base-Base interactions energy: -1403.193 where: short stacking energy: -593.628 Base-Backbone interact. energy: 1.897 local terms energy: -621.937918 where: bonds (distance) C4'-P energy: -99.335 bonds (distance) P-C4' energy: -116.640 flat angles C4'-P-C4' energy: -149.271 flat angles P-C4'-P energy: -99.533 tors. eta vs tors. theta energy: -157.159 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: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -1907.110787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.110787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.909063 (E_RNA) where: Base-Base interactions energy: -1361.654 where: short stacking energy: -549.835 Base-Backbone interact. energy: 0.641 local terms energy: -556.896115 where: bonds (distance) C4'-P energy: -115.604 bonds (distance) P-C4' energy: -98.155 flat angles C4'-P-C4' energy: -123.481 flat angles P-C4'-P energy: -71.436 tors. eta vs tors. theta energy: -148.221 Dist. restrs. and SS energy: 10.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1765.244420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.244420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.076515 (E_RNA) where: Base-Base interactions energy: -1253.071 where: short stacking energy: -541.703 Base-Backbone interact. energy: 1.742 local terms energy: -535.748179 where: bonds (distance) C4'-P energy: -84.671 bonds (distance) P-C4' energy: -124.051 flat angles C4'-P-C4' energy: -131.050 flat angles P-C4'-P energy: -57.076 tors. eta vs tors. theta energy: -138.901 Dist. restrs. and SS energy: 21.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2516.362487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.362487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.193258 (E_RNA) where: Base-Base interactions energy: -1752.285 where: short stacking energy: -760.990 Base-Backbone interact. energy: -2.631 local terms energy: -766.277156 where: bonds (distance) C4'-P energy: -142.825 bonds (distance) P-C4' energy: -143.572 flat angles C4'-P-C4' energy: -165.542 flat angles P-C4'-P energy: -108.005 tors. eta vs tors. theta energy: -206.333 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -2474.551363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.551363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.648840 (E_RNA) where: Base-Base interactions energy: -1715.332 where: short stacking energy: -755.728 Base-Backbone interact. energy: -3.255 local terms energy: -761.061325 where: bonds (distance) C4'-P energy: -141.404 bonds (distance) P-C4' energy: -142.742 flat angles C4'-P-C4' energy: -157.640 flat angles P-C4'-P energy: -101.075 tors. eta vs tors. theta energy: -218.201 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: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -2371.289990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.289990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.091644 (E_RNA) where: Base-Base interactions energy: -1628.306 where: short stacking energy: -718.616 Base-Backbone interact. energy: -3.989 local terms energy: -746.795710 where: bonds (distance) C4'-P energy: -143.711 bonds (distance) P-C4' energy: -142.020 flat angles C4'-P-C4' energy: -156.026 flat angles P-C4'-P energy: -95.087 tors. eta vs tors. theta energy: -209.952 Dist. restrs. and SS energy: 7.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -2313.905717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.905717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.373482 (E_RNA) where: Base-Base interactions energy: -1592.945 where: short stacking energy: -716.291 Base-Backbone interact. energy: 0.775 local terms energy: -731.203605 where: bonds (distance) C4'-P energy: -129.093 bonds (distance) P-C4' energy: -146.335 flat angles C4'-P-C4' energy: -156.722 flat angles P-C4'-P energy: -92.097 tors. eta vs tors. theta energy: -206.957 Dist. restrs. and SS energy: 9.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -2127.256215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.256215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.617077 (E_RNA) where: Base-Base interactions energy: -1475.642 where: short stacking energy: -653.755 Base-Backbone interact. energy: -4.792 local terms energy: -657.183161 where: bonds (distance) C4'-P energy: -116.460 bonds (distance) P-C4' energy: -126.931 flat angles C4'-P-C4' energy: -139.730 flat angles P-C4'-P energy: -84.667 tors. eta vs tors. theta energy: -189.396 Dist. restrs. and SS energy: 10.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -1996.483071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.483071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.702977 (E_RNA) where: Base-Base interactions energy: -1405.381 where: short stacking energy: -572.796 Base-Backbone interact. energy: 1.347 local terms energy: -596.669140 where: bonds (distance) C4'-P energy: -117.244 bonds (distance) P-C4' energy: -117.538 flat angles C4'-P-C4' energy: -143.690 flat angles P-C4'-P energy: -69.105 tors. eta vs tors. theta energy: -149.093 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -1901.053714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.053714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.111990 (E_RNA) where: Base-Base interactions energy: -1315.723 where: short stacking energy: -554.318 Base-Backbone interact. energy: -2.716 local terms energy: -596.672142 where: bonds (distance) C4'-P energy: -123.371 bonds (distance) P-C4' energy: -127.804 flat angles C4'-P-C4' energy: -120.793 flat angles P-C4'-P energy: -66.055 tors. eta vs tors. theta energy: -158.648 Dist. restrs. and SS energy: 14.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1792.208826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.208826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.753873 (E_RNA) where: Base-Base interactions energy: -1223.475 where: short stacking energy: -489.341 Base-Backbone interact. energy: 0.428 local terms energy: -584.706547 where: bonds (distance) C4'-P energy: -113.640 bonds (distance) P-C4' energy: -135.570 flat angles C4'-P-C4' energy: -128.971 flat angles P-C4'-P energy: -81.690 tors. eta vs tors. theta energy: -124.835 Dist. restrs. and SS energy: 15.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2495.458395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.458395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.958540 (E_RNA) where: Base-Base interactions energy: -1722.808 where: short stacking energy: -763.295 Base-Backbone interact. energy: 2.206 local terms energy: -779.356387 where: bonds (distance) C4'-P energy: -142.212 bonds (distance) P-C4' energy: -127.652 flat angles C4'-P-C4' energy: -162.477 flat angles P-C4'-P energy: -124.830 tors. eta vs tors. theta energy: -222.186 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: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -2453.948669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.948669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.769433 (E_RNA) where: Base-Base interactions energy: -1679.530 where: short stacking energy: -719.444 Base-Backbone interact. energy: -2.377 local terms energy: -778.861863 where: bonds (distance) C4'-P energy: -161.328 bonds (distance) P-C4' energy: -146.166 flat angles C4'-P-C4' energy: -156.073 flat angles P-C4'-P energy: -102.542 tors. eta vs tors. theta energy: -212.752 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -2347.401620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.401620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.009555 (E_RNA) where: Base-Base interactions energy: -1644.745 where: short stacking energy: -725.753 Base-Backbone interact. energy: -1.354 local terms energy: -708.911491 where: bonds (distance) C4'-P energy: -114.872 bonds (distance) P-C4' energy: -138.812 flat angles C4'-P-C4' energy: -160.160 flat angles P-C4'-P energy: -91.045 tors. eta vs tors. theta energy: -204.022 Dist. restrs. and SS energy: 7.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -2250.323123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.323123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.386809 (E_RNA) where: Base-Base interactions energy: -1538.907 where: short stacking energy: -682.435 Base-Backbone interact. energy: -2.415 local terms energy: -718.064253 where: bonds (distance) C4'-P energy: -140.237 bonds (distance) P-C4' energy: -137.546 flat angles C4'-P-C4' energy: -153.802 flat angles P-C4'-P energy: -86.686 tors. eta vs tors. theta energy: -199.794 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -2120.156740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.156740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.990667 (E_RNA) where: Base-Base interactions energy: -1457.614 where: short stacking energy: -605.016 Base-Backbone interact. energy: -2.227 local terms energy: -670.150337 where: bonds (distance) C4'-P energy: -136.465 bonds (distance) P-C4' energy: -117.727 flat angles C4'-P-C4' energy: -150.422 flat angles P-C4'-P energy: -80.103 tors. eta vs tors. theta energy: -185.434 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -2074.972646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.972646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.576128 (E_RNA) where: Base-Base interactions energy: -1432.800 where: short stacking energy: -605.827 Base-Backbone interact. energy: -0.513 local terms energy: -647.263130 where: bonds (distance) C4'-P energy: -122.646 bonds (distance) P-C4' energy: -121.529 flat angles C4'-P-C4' energy: -130.086 flat angles P-C4'-P energy: -90.406 tors. eta vs tors. theta energy: -182.597 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -1928.166138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.166138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.568546 (E_RNA) where: Base-Base interactions energy: -1343.173 where: short stacking energy: -537.786 Base-Backbone interact. energy: 1.183 local terms energy: -605.578946 where: bonds (distance) C4'-P energy: -111.709 bonds (distance) P-C4' energy: -124.282 flat angles C4'-P-C4' energy: -130.137 flat angles P-C4'-P energy: -83.171 tors. eta vs tors. theta energy: -156.280 Dist. restrs. and SS energy: 19.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1744.419865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.419865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.958221 (E_RNA) where: Base-Base interactions energy: -1235.362 where: short stacking energy: -482.296 Base-Backbone interact. energy: -5.600 local terms energy: -525.997142 where: bonds (distance) C4'-P energy: -98.960 bonds (distance) P-C4' energy: -108.141 flat angles C4'-P-C4' energy: -129.288 flat angles P-C4'-P energy: -73.588 tors. eta vs tors. theta energy: -116.020 Dist. restrs. and SS energy: 22.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2506.512374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.512374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.631999 (E_RNA) where: Base-Base interactions energy: -1764.533 where: short stacking energy: -775.895 Base-Backbone interact. energy: 0.540 local terms energy: -747.638656 where: bonds (distance) C4'-P energy: -129.469 bonds (distance) P-C4' energy: -140.784 flat angles C4'-P-C4' energy: -151.580 flat angles P-C4'-P energy: -107.273 tors. eta vs tors. theta energy: -218.533 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -2494.340248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.340248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.118385 (E_RNA) where: Base-Base interactions energy: -1723.126 where: short stacking energy: -772.997 Base-Backbone interact. energy: -2.021 local terms energy: -773.971326 where: bonds (distance) C4'-P energy: -146.436 bonds (distance) P-C4' energy: -144.604 flat angles C4'-P-C4' energy: -164.496 flat angles P-C4'-P energy: -100.973 tors. eta vs tors. theta energy: -217.464 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -2354.269515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.269515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.175802 (E_RNA) where: Base-Base interactions energy: -1634.452 where: short stacking energy: -737.748 Base-Backbone interact. energy: -3.961 local terms energy: -725.762269 where: bonds (distance) C4'-P energy: -128.343 bonds (distance) P-C4' energy: -128.156 flat angles C4'-P-C4' energy: -156.220 flat angles P-C4'-P energy: -96.070 tors. eta vs tors. theta energy: -216.973 Dist. restrs. and SS energy: 9.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -2267.011286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.011286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.099720 (E_RNA) where: Base-Base interactions energy: -1557.930 where: short stacking energy: -697.427 Base-Backbone interact. energy: 2.612 local terms energy: -720.781520 where: bonds (distance) C4'-P energy: -124.553 bonds (distance) P-C4' energy: -142.801 flat angles C4'-P-C4' energy: -153.659 flat angles P-C4'-P energy: -107.985 tors. eta vs tors. theta energy: -191.785 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -2121.561986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.561986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.507249 (E_RNA) where: Base-Base interactions energy: -1461.445 where: short stacking energy: -618.821 Base-Backbone interact. energy: -3.599 local terms energy: -663.463833 where: bonds (distance) C4'-P energy: -123.127 bonds (distance) P-C4' energy: -122.489 flat angles C4'-P-C4' energy: -161.720 flat angles P-C4'-P energy: -75.211 tors. eta vs tors. theta energy: -180.917 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -2060.224774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.224774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.028514 (E_RNA) where: Base-Base interactions energy: -1426.426 where: short stacking energy: -612.868 Base-Backbone interact. energy: 5.760 local terms energy: -644.362586 where: bonds (distance) C4'-P energy: -118.959 bonds (distance) P-C4' energy: -122.907 flat angles C4'-P-C4' energy: -139.869 flat angles P-C4'-P energy: -93.244 tors. eta vs tors. theta energy: -169.384 Dist. restrs. and SS energy: 4.804 (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: 1 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -1902.975815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.975815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.227089 (E_RNA) where: Base-Base interactions energy: -1344.897 where: short stacking energy: -557.163 Base-Backbone interact. energy: -1.550 local terms energy: -570.780305 where: bonds (distance) C4'-P energy: -104.724 bonds (distance) P-C4' energy: -107.630 flat angles C4'-P-C4' energy: -130.427 flat angles P-C4'-P energy: -78.350 tors. eta vs tors. theta energy: -149.649 Dist. restrs. and SS energy: 14.251 (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: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1733.984852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.984852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.086928 (E_RNA) where: Base-Base interactions energy: -1239.220 where: short stacking energy: -508.544 Base-Backbone interact. energy: -3.815 local terms energy: -515.052227 where: bonds (distance) C4'-P energy: -102.662 bonds (distance) P-C4' energy: -122.550 flat angles C4'-P-C4' energy: -111.603 flat angles P-C4'-P energy: -57.973 tors. eta vs tors. theta energy: -120.265 Dist. restrs. and SS energy: 24.102 (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: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2514.611164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.611164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.061359 (E_RNA) where: Base-Base interactions energy: -1730.958 where: short stacking energy: -761.890 Base-Backbone interact. energy: -3.763 local terms energy: -785.340857 where: bonds (distance) C4'-P energy: -147.285 bonds (distance) P-C4' energy: -135.109 flat angles C4'-P-C4' energy: -164.153 flat angles P-C4'-P energy: -118.111 tors. eta vs tors. theta energy: -220.682 Dist. restrs. and SS energy: 5.450 (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: 2 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -2452.616755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.616755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.885122 (E_RNA) where: Base-Base interactions energy: -1702.273 where: short stacking energy: -751.342 Base-Backbone interact. energy: -2.502 local terms energy: -752.109996 where: bonds (distance) C4'-P energy: -142.194 bonds (distance) P-C4' energy: -131.836 flat angles C4'-P-C4' energy: -162.340 flat angles P-C4'-P energy: -99.684 tors. eta vs tors. theta energy: -216.057 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: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -2344.709995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.709995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.636075 (E_RNA) where: Base-Base interactions energy: -1599.599 where: short stacking energy: -714.543 Base-Backbone interact. energy: -2.762 local terms energy: -751.274688 where: bonds (distance) C4'-P energy: -134.774 bonds (distance) P-C4' energy: -140.851 flat angles C4'-P-C4' energy: -159.043 flat angles P-C4'-P energy: -101.571 tors. eta vs tors. theta energy: -215.035 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: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -2239.433141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.433141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.793958 (E_RNA) where: Base-Base interactions energy: -1557.143 where: short stacking energy: -685.394 Base-Backbone interact. energy: -3.981 local terms energy: -686.669725 where: bonds (distance) C4'-P energy: -127.942 bonds (distance) P-C4' energy: -117.980 flat angles C4'-P-C4' energy: -156.799 flat angles P-C4'-P energy: -102.693 tors. eta vs tors. theta energy: -181.256 Dist. restrs. and SS energy: 8.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -2097.141930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.141930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.908115 (E_RNA) where: Base-Base interactions energy: -1453.014 where: short stacking energy: -598.545 Base-Backbone interact. energy: -3.892 local terms energy: -648.002196 where: bonds (distance) C4'-P energy: -126.987 bonds (distance) P-C4' energy: -126.530 flat angles C4'-P-C4' energy: -140.881 flat angles P-C4'-P energy: -96.188 tors. eta vs tors. theta energy: -157.416 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -2070.190334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.190334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.194353 (E_RNA) where: Base-Base interactions energy: -1433.548 where: short stacking energy: -610.154 Base-Backbone interact. energy: 1.384 local terms energy: -653.030060 where: bonds (distance) C4'-P energy: -114.828 bonds (distance) P-C4' energy: -128.406 flat angles C4'-P-C4' energy: -148.414 flat angles P-C4'-P energy: -94.222 tors. eta vs tors. theta energy: -167.160 Dist. restrs. and SS energy: 15.004 (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: 1 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -1860.882101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.882101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.039161 (E_RNA) where: Base-Base interactions energy: -1301.110 where: short stacking energy: -528.827 Base-Backbone interact. energy: -3.762 local terms energy: -574.167036 where: bonds (distance) C4'-P energy: -114.693 bonds (distance) P-C4' energy: -117.302 flat angles C4'-P-C4' energy: -131.897 flat angles P-C4'-P energy: -66.006 tors. eta vs tors. theta energy: -144.269 Dist. restrs. and SS energy: 18.157 (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: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1835.201946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.201946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.864859 (E_RNA) where: Base-Base interactions energy: -1298.086 where: short stacking energy: -534.350 Base-Backbone interact. energy: 1.338 local terms energy: -552.116828 where: bonds (distance) C4'-P energy: -100.102 bonds (distance) P-C4' energy: -103.622 flat angles C4'-P-C4' energy: -118.464 flat angles P-C4'-P energy: -85.246 tors. eta vs tors. theta energy: -144.682 Dist. restrs. and SS energy: 13.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2494.074164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.074164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.984639 (E_RNA) where: Base-Base interactions energy: -1716.681 where: short stacking energy: -751.227 Base-Backbone interact. energy: -3.847 local terms energy: -777.456314 where: bonds (distance) C4'-P energy: -139.950 bonds (distance) P-C4' energy: -147.666 flat angles C4'-P-C4' energy: -163.953 flat angles P-C4'-P energy: -107.091 tors. eta vs tors. theta energy: -218.796 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: 2, replica: 2 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -2430.205633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.205633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.694192 (E_RNA) where: Base-Base interactions energy: -1670.138 where: short stacking energy: -720.018 Base-Backbone interact. energy: 0.721 local terms energy: -767.277948 where: bonds (distance) C4'-P energy: -153.160 bonds (distance) P-C4' energy: -142.296 flat angles C4'-P-C4' energy: -170.470 flat angles P-C4'-P energy: -102.816 tors. eta vs tors. theta energy: -198.537 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -2350.388353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.388353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.283985 (E_RNA) where: Base-Base interactions energy: -1608.820 where: short stacking energy: -705.436 Base-Backbone interact. energy: -2.664 local terms energy: -746.799588 where: bonds (distance) C4'-P energy: -142.169 bonds (distance) P-C4' energy: -132.336 flat angles C4'-P-C4' energy: -157.397 flat angles P-C4'-P energy: -106.211 tors. eta vs tors. theta energy: -208.687 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: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -2245.845453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.845453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.254948 (E_RNA) where: Base-Base interactions energy: -1548.462 where: short stacking energy: -698.700 Base-Backbone interact. energy: -5.077 local terms energy: -701.716416 where: bonds (distance) C4'-P energy: -123.241 bonds (distance) P-C4' energy: -127.948 flat angles C4'-P-C4' energy: -155.380 flat angles P-C4'-P energy: -98.564 tors. eta vs tors. theta energy: -196.584 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: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -2102.920169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.920169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.390706 (E_RNA) where: Base-Base interactions energy: -1444.518 where: short stacking energy: -607.856 Base-Backbone interact. energy: -2.035 local terms energy: -661.837715 where: bonds (distance) C4'-P energy: -109.733 bonds (distance) P-C4' energy: -135.571 flat angles C4'-P-C4' energy: -142.337 flat angles P-C4'-P energy: -104.677 tors. eta vs tors. theta energy: -169.519 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -2049.754976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.754976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.908628 (E_RNA) where: Base-Base interactions energy: -1416.817 where: short stacking energy: -610.616 Base-Backbone interact. energy: 0.962 local terms energy: -644.053843 where: bonds (distance) C4'-P energy: -125.154 bonds (distance) P-C4' energy: -115.071 flat angles C4'-P-C4' energy: -142.281 flat angles P-C4'-P energy: -82.302 tors. eta vs tors. theta energy: -179.246 Dist. restrs. and SS energy: 10.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -1834.549405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.549405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.038224 (E_RNA) where: Base-Base interactions energy: -1299.243 where: short stacking energy: -548.331 Base-Backbone interact. energy: -1.276 local terms energy: -558.519253 where: bonds (distance) C4'-P energy: -113.928 bonds (distance) P-C4' energy: -108.332 flat angles C4'-P-C4' energy: -115.292 flat angles P-C4'-P energy: -74.300 tors. eta vs tors. theta energy: -146.667 Dist. restrs. and SS energy: 24.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1817.410232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.410232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.780350 (E_RNA) where: Base-Base interactions energy: -1263.745 where: short stacking energy: -515.998 Base-Backbone interact. energy: 0.165 local terms energy: -570.201040 where: bonds (distance) C4'-P energy: -117.969 bonds (distance) P-C4' energy: -128.175 flat angles C4'-P-C4' energy: -131.141 flat angles P-C4'-P energy: -53.596 tors. eta vs tors. theta energy: -139.320 Dist. restrs. and SS energy: 16.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2515.520858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.520858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.856833 (E_RNA) where: Base-Base interactions energy: -1755.215 where: short stacking energy: -780.676 Base-Backbone interact. energy: 2.437 local terms energy: -766.079187 where: bonds (distance) C4'-P energy: -134.553 bonds (distance) P-C4' energy: -149.913 flat angles C4'-P-C4' energy: -171.691 flat angles P-C4'-P energy: -98.696 tors. eta vs tors. theta energy: -211.226 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: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -2467.818041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.818041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.105336 (E_RNA) where: Base-Base interactions energy: -1728.634 where: short stacking energy: -730.097 Base-Backbone interact. energy: 1.759 local terms energy: -743.230651 where: bonds (distance) C4'-P energy: -134.093 bonds (distance) P-C4' energy: -144.253 flat angles C4'-P-C4' energy: -170.141 flat angles P-C4'-P energy: -89.993 tors. eta vs tors. theta energy: -204.751 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -2358.329077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.329077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.164901 (E_RNA) where: Base-Base interactions energy: -1631.887 where: short stacking energy: -725.288 Base-Backbone interact. energy: -1.188 local terms energy: -735.089881 where: bonds (distance) C4'-P energy: -131.751 bonds (distance) P-C4' energy: -131.010 flat angles C4'-P-C4' energy: -162.238 flat angles P-C4'-P energy: -97.378 tors. eta vs tors. theta energy: -212.713 Dist. restrs. and SS energy: 9.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -2279.648441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.648441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.649648 (E_RNA) where: Base-Base interactions energy: -1590.037 where: short stacking energy: -707.352 Base-Backbone interact. energy: -3.369 local terms energy: -691.243506 where: bonds (distance) C4'-P energy: -126.273 bonds (distance) P-C4' energy: -106.917 flat angles C4'-P-C4' energy: -146.604 flat angles P-C4'-P energy: -114.550 tors. eta vs tors. theta energy: -196.899 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -2072.639834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.639834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.514030 (E_RNA) where: Base-Base interactions energy: -1453.791 where: short stacking energy: -608.408 Base-Backbone interact. energy: 6.817 local terms energy: -632.540036 where: bonds (distance) C4'-P energy: -102.508 bonds (distance) P-C4' energy: -111.714 flat angles C4'-P-C4' energy: -148.130 flat angles P-C4'-P energy: -96.476 tors. eta vs tors. theta energy: -173.711 Dist. restrs. and SS energy: 6.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -2045.527788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.527788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.156381 (E_RNA) where: Base-Base interactions energy: -1442.781 where: short stacking energy: -611.958 Base-Backbone interact. energy: 0.688 local terms energy: -623.063689 where: bonds (distance) C4'-P energy: -118.376 bonds (distance) P-C4' energy: -101.192 flat angles C4'-P-C4' energy: -140.750 flat angles P-C4'-P energy: -83.115 tors. eta vs tors. theta energy: -179.631 Dist. restrs. and SS energy: 19.629 (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: 1 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -1841.643490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.643490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.047679 (E_RNA) where: Base-Base interactions energy: -1268.717 where: short stacking energy: -547.394 Base-Backbone interact. energy: -3.193 local terms energy: -594.138037 where: bonds (distance) C4'-P energy: -93.855 bonds (distance) P-C4' energy: -128.484 flat angles C4'-P-C4' energy: -126.805 flat angles P-C4'-P energy: -91.576 tors. eta vs tors. theta energy: -153.419 Dist. restrs. and SS energy: 24.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1783.562459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.562459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.595175 (E_RNA) where: Base-Base interactions energy: -1265.429 where: short stacking energy: -513.324 Base-Backbone interact. energy: 6.154 local terms energy: -546.320582 where: bonds (distance) C4'-P energy: -99.725 bonds (distance) P-C4' energy: -127.524 flat angles C4'-P-C4' energy: -122.715 flat angles P-C4'-P energy: -65.265 tors. eta vs tors. theta energy: -131.092 Dist. restrs. and SS energy: 22.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2486.801670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.801670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.240652 (E_RNA) where: Base-Base interactions energy: -1706.009 where: short stacking energy: -749.945 Base-Backbone interact. energy: -5.735 local terms energy: -781.497620 where: bonds (distance) C4'-P energy: -166.323 bonds (distance) P-C4' energy: -134.888 flat angles C4'-P-C4' energy: -145.371 flat angles P-C4'-P energy: -121.609 tors. eta vs tors. theta energy: -213.306 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -2469.477603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.477603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.724014 (E_RNA) where: Base-Base interactions energy: -1702.776 where: short stacking energy: -735.606 Base-Backbone interact. energy: 0.922 local terms energy: -770.870731 where: bonds (distance) C4'-P energy: -149.511 bonds (distance) P-C4' energy: -143.730 flat angles C4'-P-C4' energy: -153.672 flat angles P-C4'-P energy: -111.586 tors. eta vs tors. theta energy: -212.372 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: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -2346.734950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.734950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.237315 (E_RNA) where: Base-Base interactions energy: -1622.268 where: short stacking energy: -725.013 Base-Backbone interact. energy: -2.553 local terms energy: -730.415890 where: bonds (distance) C4'-P energy: -128.590 bonds (distance) P-C4' energy: -133.046 flat angles C4'-P-C4' energy: -159.612 flat angles P-C4'-P energy: -110.459 tors. eta vs tors. theta energy: -198.710 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -2237.818033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.818033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.735178 (E_RNA) where: Base-Base interactions energy: -1566.301 where: short stacking energy: -708.343 Base-Backbone interact. energy: -2.937 local terms energy: -676.496426 where: bonds (distance) C4'-P energy: -121.303 bonds (distance) P-C4' energy: -113.258 flat angles C4'-P-C4' energy: -147.089 flat angles P-C4'-P energy: -89.015 tors. eta vs tors. theta energy: -205.831 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -2058.957814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.957814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.840287 (E_RNA) where: Base-Base interactions energy: -1431.018 where: short stacking energy: -616.952 Base-Backbone interact. energy: 9.006 local terms energy: -641.829000 where: bonds (distance) C4'-P energy: -115.127 bonds (distance) P-C4' energy: -120.235 flat angles C4'-P-C4' energy: -151.764 flat angles P-C4'-P energy: -88.695 tors. eta vs tors. theta energy: -166.008 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -2022.540737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.540737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.207557 (E_RNA) where: Base-Base interactions energy: -1423.800 where: short stacking energy: -608.368 Base-Backbone interact. energy: -1.589 local terms energy: -605.818770 where: bonds (distance) C4'-P energy: -112.499 bonds (distance) P-C4' energy: -102.702 flat angles C4'-P-C4' energy: -130.887 flat angles P-C4'-P energy: -86.566 tors. eta vs tors. theta energy: -173.165 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -1875.172476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.172476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.135076 (E_RNA) where: Base-Base interactions energy: -1312.505 where: short stacking energy: -537.463 Base-Backbone interact. energy: -4.726 local terms energy: -575.903263 where: bonds (distance) C4'-P energy: -121.599 bonds (distance) P-C4' energy: -110.900 flat angles C4'-P-C4' energy: -128.100 flat angles P-C4'-P energy: -64.831 tors. eta vs tors. theta energy: -150.473 Dist. restrs. and SS energy: 17.963 (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: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1762.531937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.531937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.528201 (E_RNA) where: Base-Base interactions energy: -1231.584 where: short stacking energy: -497.508 Base-Backbone interact. energy: 1.737 local terms energy: -551.681857 where: bonds (distance) C4'-P energy: -110.879 bonds (distance) P-C4' energy: -128.238 flat angles C4'-P-C4' energy: -107.081 flat angles P-C4'-P energy: -67.139 tors. eta vs tors. theta energy: -138.345 Dist. restrs. and SS energy: 18.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2531.231310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.231310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.781853 (E_RNA) where: Base-Base interactions energy: -1725.855 where: short stacking energy: -750.558 Base-Backbone interact. energy: -1.205 local terms energy: -808.722433 where: bonds (distance) C4'-P energy: -153.269 bonds (distance) P-C4' energy: -152.443 flat angles C4'-P-C4' energy: -173.066 flat angles P-C4'-P energy: -107.413 tors. eta vs tors. theta energy: -222.532 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -2472.175037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.175037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.773292 (E_RNA) where: Base-Base interactions energy: -1736.441 where: short stacking energy: -742.081 Base-Backbone interact. energy: -0.488 local terms energy: -738.843834 where: bonds (distance) C4'-P energy: -134.595 bonds (distance) P-C4' energy: -137.610 flat angles C4'-P-C4' energy: -155.545 flat angles P-C4'-P energy: -97.790 tors. eta vs tors. theta energy: -213.303 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -2379.845353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.845353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.355598 (E_RNA) where: Base-Base interactions energy: -1630.407 where: short stacking energy: -721.089 Base-Backbone interact. energy: 1.069 local terms energy: -760.018073 where: bonds (distance) C4'-P energy: -127.794 bonds (distance) P-C4' energy: -149.881 flat angles C4'-P-C4' energy: -161.467 flat angles P-C4'-P energy: -107.795 tors. eta vs tors. theta energy: -213.081 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -2174.344503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.344503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.182384 (E_RNA) where: Base-Base interactions energy: -1497.904 where: short stacking energy: -633.671 Base-Backbone interact. energy: -3.140 local terms energy: -681.138558 where: bonds (distance) C4'-P energy: -141.357 bonds (distance) P-C4' energy: -129.402 flat angles C4'-P-C4' energy: -152.024 flat angles P-C4'-P energy: -83.112 tors. eta vs tors. theta energy: -175.243 Dist. restrs. and SS energy: 7.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -2128.478603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.478603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.734071 (E_RNA) where: Base-Base interactions energy: -1439.281 where: short stacking energy: -641.892 Base-Backbone interact. energy: -4.368 local terms energy: -693.085294 where: bonds (distance) C4'-P energy: -122.336 bonds (distance) P-C4' energy: -135.685 flat angles C4'-P-C4' energy: -140.671 flat angles P-C4'-P energy: -104.099 tors. eta vs tors. theta energy: -190.294 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: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -2082.288846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.288846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.214172 (E_RNA) where: Base-Base interactions energy: -1467.657 where: short stacking energy: -636.100 Base-Backbone interact. energy: 1.143 local terms energy: -625.700050 where: bonds (distance) C4'-P energy: -109.775 bonds (distance) P-C4' energy: -118.988 flat angles C4'-P-C4' energy: -140.111 flat angles P-C4'-P energy: -81.567 tors. eta vs tors. theta energy: -175.259 Dist. restrs. and SS energy: 9.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -1944.366155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.366155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.869495 (E_RNA) where: Base-Base interactions energy: -1321.498 where: short stacking energy: -561.813 Base-Backbone interact. energy: -1.405 local terms energy: -638.966688 where: bonds (distance) C4'-P energy: -116.146 bonds (distance) P-C4' energy: -130.845 flat angles C4'-P-C4' energy: -152.544 flat angles P-C4'-P energy: -83.574 tors. eta vs tors. theta energy: -155.857 Dist. restrs. and SS energy: 17.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1808.908055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.908055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.214605 (E_RNA) where: Base-Base interactions energy: -1255.490 where: short stacking energy: -549.593 Base-Backbone interact. energy: -1.589 local terms energy: -564.136132 where: bonds (distance) C4'-P energy: -111.497 bonds (distance) P-C4' energy: -112.343 flat angles C4'-P-C4' energy: -118.716 flat angles P-C4'-P energy: -79.018 tors. eta vs tors. theta energy: -142.561 Dist. restrs. and SS energy: 12.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2569.043484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.043484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.427985 (E_RNA) where: Base-Base interactions energy: -1783.340 where: short stacking energy: -794.676 Base-Backbone interact. energy: -1.819 local terms energy: -788.269035 where: bonds (distance) C4'-P energy: -157.380 bonds (distance) P-C4' energy: -124.275 flat angles C4'-P-C4' energy: -173.978 flat angles P-C4'-P energy: -110.617 tors. eta vs tors. theta energy: -222.019 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -2479.636454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.636454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.482502 (E_RNA) where: Base-Base interactions energy: -1724.838 where: short stacking energy: -756.034 Base-Backbone interact. energy: -3.740 local terms energy: -755.904133 where: bonds (distance) C4'-P energy: -145.683 bonds (distance) P-C4' energy: -140.017 flat angles C4'-P-C4' energy: -152.286 flat angles P-C4'-P energy: -100.987 tors. eta vs tors. theta energy: -216.932 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -2392.399226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.399226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.920395 (E_RNA) where: Base-Base interactions energy: -1634.080 where: short stacking energy: -714.897 Base-Backbone interact. energy: -3.443 local terms energy: -764.397106 where: bonds (distance) C4'-P energy: -145.648 bonds (distance) P-C4' energy: -145.302 flat angles C4'-P-C4' energy: -148.925 flat angles P-C4'-P energy: -110.734 tors. eta vs tors. theta energy: -213.788 Dist. restrs. and SS energy: 9.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -2196.860365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.860365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.753192 (E_RNA) where: Base-Base interactions energy: -1519.631 where: short stacking energy: -663.852 Base-Backbone interact. energy: 0.052 local terms energy: -687.174124 where: bonds (distance) C4'-P energy: -132.867 bonds (distance) P-C4' energy: -135.276 flat angles C4'-P-C4' energy: -139.707 flat angles P-C4'-P energy: -90.830 tors. eta vs tors. theta energy: -188.495 Dist. restrs. and SS energy: 9.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -2107.188554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.188554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.142618 (E_RNA) where: Base-Base interactions energy: -1425.261 where: short stacking energy: -614.052 Base-Backbone interact. energy: -1.527 local terms energy: -688.354484 where: bonds (distance) C4'-P energy: -121.156 bonds (distance) P-C4' energy: -138.190 flat angles C4'-P-C4' energy: -144.347 flat angles P-C4'-P energy: -101.855 tors. eta vs tors. theta energy: -182.806 Dist. restrs. and SS energy: 7.954 (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: 3 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -2058.320797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.320797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.299163 (E_RNA) where: Base-Base interactions energy: -1444.774 where: short stacking energy: -625.829 Base-Backbone interact. energy: -2.541 local terms energy: -619.983742 where: bonds (distance) C4'-P energy: -111.990 bonds (distance) P-C4' energy: -126.825 flat angles C4'-P-C4' energy: -112.364 flat angles P-C4'-P energy: -93.082 tors. eta vs tors. theta energy: -175.723 Dist. restrs. and SS energy: 8.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -1907.882257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.882257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.980603 (E_RNA) where: Base-Base interactions energy: -1295.804 where: short stacking energy: -525.244 Base-Backbone interact. energy: 3.709 local terms energy: -625.885207 where: bonds (distance) C4'-P energy: -120.350 bonds (distance) P-C4' energy: -122.174 flat angles C4'-P-C4' energy: -119.745 flat angles P-C4'-P energy: -100.461 tors. eta vs tors. theta energy: -163.154 Dist. restrs. and SS energy: 10.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1771.059534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.059534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.311682 (E_RNA) where: Base-Base interactions energy: -1263.038 where: short stacking energy: -556.332 Base-Backbone interact. energy: 0.819 local terms energy: -543.093442 where: bonds (distance) C4'-P energy: -99.784 bonds (distance) P-C4' energy: -91.371 flat angles C4'-P-C4' energy: -135.949 flat angles P-C4'-P energy: -72.613 tors. eta vs tors. theta energy: -143.376 Dist. restrs. and SS energy: 34.252 (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: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2534.171664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.171664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.940237 (E_RNA) where: Base-Base interactions energy: -1761.542 where: short stacking energy: -770.624 Base-Backbone interact. energy: -0.572 local terms energy: -776.826203 where: bonds (distance) C4'-P energy: -140.042 bonds (distance) P-C4' energy: -139.274 flat angles C4'-P-C4' energy: -157.651 flat angles P-C4'-P energy: -125.213 tors. eta vs tors. theta energy: -214.646 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -2457.190183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.190183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.897765 (E_RNA) where: Base-Base interactions energy: -1692.854 where: short stacking energy: -732.485 Base-Backbone interact. energy: -3.499 local terms energy: -766.544614 where: bonds (distance) C4'-P energy: -148.586 bonds (distance) P-C4' energy: -139.759 flat angles C4'-P-C4' energy: -156.029 flat angles P-C4'-P energy: -107.370 tors. eta vs tors. theta energy: -214.801 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: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -2391.221184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.221184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.765304 (E_RNA) where: Base-Base interactions energy: -1623.430 where: short stacking energy: -723.762 Base-Backbone interact. energy: -1.285 local terms energy: -776.051131 where: bonds (distance) C4'-P energy: -126.144 bonds (distance) P-C4' energy: -149.868 flat angles C4'-P-C4' energy: -163.087 flat angles P-C4'-P energy: -113.668 tors. eta vs tors. theta energy: -223.285 Dist. restrs. and SS energy: 9.544 (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: 4 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -2190.620220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.620220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.949775 (E_RNA) where: Base-Base interactions energy: -1500.659 where: short stacking energy: -648.544 Base-Backbone interact. energy: -4.084 local terms energy: -692.206466 where: bonds (distance) C4'-P energy: -129.314 bonds (distance) P-C4' energy: -116.559 flat angles C4'-P-C4' energy: -146.631 flat angles P-C4'-P energy: -110.288 tors. eta vs tors. theta energy: -189.414 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: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -2104.735398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.735398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.732517 (E_RNA) where: Base-Base interactions energy: -1465.354 where: short stacking energy: -646.048 Base-Backbone interact. energy: -2.474 local terms energy: -647.904539 where: bonds (distance) C4'-P energy: -119.970 bonds (distance) P-C4' energy: -106.914 flat angles C4'-P-C4' energy: -146.861 flat angles P-C4'-P energy: -96.427 tors. eta vs tors. theta energy: -177.733 Dist. restrs. and SS energy: 10.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -2052.707459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.707459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.506949 (E_RNA) where: Base-Base interactions energy: -1447.890 where: short stacking energy: -615.362 Base-Backbone interact. energy: -1.383 local terms energy: -621.234868 where: bonds (distance) C4'-P energy: -117.411 bonds (distance) P-C4' energy: -127.114 flat angles C4'-P-C4' energy: -140.850 flat angles P-C4'-P energy: -71.006 tors. eta vs tors. theta energy: -164.854 Dist. restrs. and SS energy: 17.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -1861.912180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.912180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.343061 (E_RNA) where: Base-Base interactions energy: -1281.344 where: short stacking energy: -549.254 Base-Backbone interact. energy: -4.731 local terms energy: -592.267260 where: bonds (distance) C4'-P energy: -112.368 bonds (distance) P-C4' energy: -101.807 flat angles C4'-P-C4' energy: -132.604 flat angles P-C4'-P energy: -104.135 tors. eta vs tors. theta energy: -141.353 Dist. restrs. and SS energy: 16.431 (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: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1828.359870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.359870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.487433 (E_RNA) where: Base-Base interactions energy: -1302.469 where: short stacking energy: -544.573 Base-Backbone interact. energy: -2.069 local terms energy: -552.949379 where: bonds (distance) C4'-P energy: -96.974 bonds (distance) P-C4' energy: -104.709 flat angles C4'-P-C4' energy: -127.103 flat angles P-C4'-P energy: -76.007 tors. eta vs tors. theta energy: -148.157 Dist. restrs. and SS energy: 29.128 (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: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2523.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.253999 (E_RNA) where: Base-Base interactions energy: -1746.671 where: short stacking energy: -770.106 Base-Backbone interact. energy: -4.209 local terms energy: -777.373571 where: bonds (distance) C4'-P energy: -139.026 bonds (distance) P-C4' energy: -142.451 flat angles C4'-P-C4' energy: -154.922 flat angles P-C4'-P energy: -120.320 tors. eta vs tors. theta energy: -220.654 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -2481.768894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.768894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.801871 (E_RNA) where: Base-Base interactions energy: -1721.105 where: short stacking energy: -748.686 Base-Backbone interact. energy: -2.113 local terms energy: -761.584193 where: bonds (distance) C4'-P energy: -138.542 bonds (distance) P-C4' energy: -146.052 flat angles C4'-P-C4' energy: -165.441 flat angles P-C4'-P energy: -104.742 tors. eta vs tors. theta energy: -206.807 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: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -2358.249677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.249677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.644961 (E_RNA) where: Base-Base interactions energy: -1623.192 where: short stacking energy: -739.138 Base-Backbone interact. energy: 0.640 local terms energy: -747.092902 where: bonds (distance) C4'-P energy: -124.678 bonds (distance) P-C4' energy: -138.660 flat angles C4'-P-C4' energy: -150.321 flat angles P-C4'-P energy: -115.589 tors. eta vs tors. theta energy: -217.845 Dist. restrs. and SS energy: 11.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -2221.702184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.702184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.755143 (E_RNA) where: Base-Base interactions energy: -1542.749 where: short stacking energy: -645.173 Base-Backbone interact. energy: -5.308 local terms energy: -680.698100 where: bonds (distance) C4'-P energy: -109.093 bonds (distance) P-C4' energy: -120.976 flat angles C4'-P-C4' energy: -159.415 flat angles P-C4'-P energy: -109.734 tors. eta vs tors. theta energy: -181.480 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -2136.134771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.134771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.082722 (E_RNA) where: Base-Base interactions energy: -1510.521 where: short stacking energy: -661.307 Base-Backbone interact. energy: 0.470 local terms energy: -636.031608 where: bonds (distance) C4'-P energy: -94.857 bonds (distance) P-C4' energy: -128.106 flat angles C4'-P-C4' energy: -144.857 flat angles P-C4'-P energy: -76.024 tors. eta vs tors. theta energy: -192.188 Dist. restrs. and SS energy: 9.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -2010.204805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.204805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.463759 (E_RNA) where: Base-Base interactions energy: -1407.396 where: short stacking energy: -580.540 Base-Backbone interact. energy: -3.305 local terms energy: -614.763061 where: bonds (distance) C4'-P energy: -127.797 bonds (distance) P-C4' energy: -117.702 flat angles C4'-P-C4' energy: -133.109 flat angles P-C4'-P energy: -77.170 tors. eta vs tors. theta energy: -158.985 Dist. restrs. and SS energy: 15.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -1856.025618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.025618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.730375 (E_RNA) where: Base-Base interactions energy: -1298.570 where: short stacking energy: -539.765 Base-Backbone interact. energy: 0.608 local terms energy: -575.768209 where: bonds (distance) C4'-P energy: -109.487 bonds (distance) P-C4' energy: -102.001 flat angles C4'-P-C4' energy: -130.408 flat angles P-C4'-P energy: -87.987 tors. eta vs tors. theta energy: -145.884 Dist. restrs. and SS energy: 17.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1771.429825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.429825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.897175 (E_RNA) where: Base-Base interactions energy: -1240.525 where: short stacking energy: -499.076 Base-Backbone interact. energy: -0.663 local terms energy: -552.708835 where: bonds (distance) C4'-P energy: -117.050 bonds (distance) P-C4' energy: -107.420 flat angles C4'-P-C4' energy: -117.878 flat angles P-C4'-P energy: -81.075 tors. eta vs tors. theta energy: -129.286 Dist. restrs. and SS energy: 22.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2545.118422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.118422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.273952 (E_RNA) where: Base-Base interactions energy: -1740.335 where: short stacking energy: -780.701 Base-Backbone interact. energy: -1.572 local terms energy: -807.366502 where: bonds (distance) C4'-P energy: -146.810 bonds (distance) P-C4' energy: -151.677 flat angles C4'-P-C4' energy: -172.939 flat angles P-C4'-P energy: -111.412 tors. eta vs tors. theta energy: -224.529 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: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -2459.063907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.063907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.699794 (E_RNA) where: Base-Base interactions energy: -1698.579 where: short stacking energy: -748.113 Base-Backbone interact. energy: -2.661 local terms energy: -761.459509 where: bonds (distance) C4'-P energy: -138.112 bonds (distance) P-C4' energy: -140.545 flat angles C4'-P-C4' energy: -164.375 flat angles P-C4'-P energy: -106.856 tors. eta vs tors. theta energy: -211.571 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: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -2402.687539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.687539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.287280 (E_RNA) where: Base-Base interactions energy: -1675.933 where: short stacking energy: -740.275 Base-Backbone interact. energy: -2.451 local terms energy: -734.903576 where: bonds (distance) C4'-P energy: -112.113 bonds (distance) P-C4' energy: -147.910 flat angles C4'-P-C4' energy: -153.221 flat angles P-C4'-P energy: -102.308 tors. eta vs tors. theta energy: -219.351 Dist. restrs. and SS energy: 10.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -2267.410086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.410086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.689193 (E_RNA) where: Base-Base interactions energy: -1546.247 where: short stacking energy: -677.401 Base-Backbone interact. energy: -2.276 local terms energy: -727.166447 where: bonds (distance) C4'-P energy: -126.564 bonds (distance) P-C4' energy: -146.965 flat angles C4'-P-C4' energy: -154.319 flat angles P-C4'-P energy: -100.098 tors. eta vs tors. theta energy: -199.221 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -2140.857513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.857513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.740140 (E_RNA) where: Base-Base interactions energy: -1490.301 where: short stacking energy: -646.896 Base-Backbone interact. energy: -2.306 local terms energy: -660.132747 where: bonds (distance) C4'-P energy: -123.254 bonds (distance) P-C4' energy: -113.626 flat angles C4'-P-C4' energy: -158.963 flat angles P-C4'-P energy: -84.386 tors. eta vs tors. theta energy: -179.903 Dist. restrs. and SS energy: 11.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -1985.135109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.135109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.955116 (E_RNA) where: Base-Base interactions energy: -1395.787 where: short stacking energy: -585.201 Base-Backbone interact. energy: -2.154 local terms energy: -604.013279 where: bonds (distance) C4'-P energy: -101.355 bonds (distance) P-C4' energy: -116.997 flat angles C4'-P-C4' energy: -138.495 flat angles P-C4'-P energy: -81.913 tors. eta vs tors. theta energy: -165.254 Dist. restrs. and SS energy: 16.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -1819.559327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.559327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.361615 (E_RNA) where: Base-Base interactions energy: -1266.290 where: short stacking energy: -522.317 Base-Backbone interact. energy: -0.273 local terms energy: -571.798645 where: bonds (distance) C4'-P energy: -112.155 bonds (distance) P-C4' energy: -126.354 flat angles C4'-P-C4' energy: -122.597 flat angles P-C4'-P energy: -65.640 tors. eta vs tors. theta energy: -145.052 Dist. restrs. and SS energy: 18.802 (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: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1756.554175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.554175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.759887 (E_RNA) where: Base-Base interactions energy: -1232.535 where: short stacking energy: -512.975 Base-Backbone interact. energy: -2.681 local terms energy: -538.544271 where: bonds (distance) C4'-P energy: -107.346 bonds (distance) P-C4' energy: -108.514 flat angles C4'-P-C4' energy: -128.158 flat angles P-C4'-P energy: -58.046 tors. eta vs tors. theta energy: -136.480 Dist. restrs. and SS energy: 17.206 (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: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2548.931240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.931240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.742772 (E_RNA) where: Base-Base interactions energy: -1727.967 where: short stacking energy: -774.946 Base-Backbone interact. energy: -4.282 local terms energy: -822.493747 where: bonds (distance) C4'-P energy: -140.414 bonds (distance) P-C4' energy: -153.844 flat angles C4'-P-C4' energy: -176.522 flat angles P-C4'-P energy: -122.537 tors. eta vs tors. theta energy: -229.177 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -2469.845883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.845883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.012794 (E_RNA) where: Base-Base interactions energy: -1717.236 where: short stacking energy: -749.867 Base-Backbone interact. energy: 2.123 local terms energy: -758.899308 where: bonds (distance) C4'-P energy: -144.966 bonds (distance) P-C4' energy: -143.172 flat angles C4'-P-C4' energy: -154.658 flat angles P-C4'-P energy: -112.629 tors. eta vs tors. theta energy: -203.474 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -2370.799923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.799923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.755613 (E_RNA) where: Base-Base interactions energy: -1642.675 where: short stacking energy: -722.436 Base-Backbone interact. energy: -3.393 local terms energy: -736.687763 where: bonds (distance) C4'-P energy: -136.007 bonds (distance) P-C4' energy: -146.067 flat angles C4'-P-C4' energy: -154.062 flat angles P-C4'-P energy: -96.236 tors. eta vs tors. theta energy: -204.315 Dist. restrs. and SS energy: 11.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -2215.273141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.273141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.668534 (E_RNA) where: Base-Base interactions energy: -1528.373 where: short stacking energy: -685.031 Base-Backbone interact. energy: -2.374 local terms energy: -694.921787 where: bonds (distance) C4'-P energy: -107.592 bonds (distance) P-C4' energy: -122.815 flat angles C4'-P-C4' energy: -162.353 flat angles P-C4'-P energy: -109.149 tors. eta vs tors. theta energy: -193.012 Dist. restrs. and SS energy: 10.395 (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: 5 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -2081.546120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.546120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.864992 (E_RNA) where: Base-Base interactions energy: -1448.918 where: short stacking energy: -632.486 Base-Backbone interact. energy: -4.222 local terms energy: -639.724850 where: bonds (distance) C4'-P energy: -133.764 bonds (distance) P-C4' energy: -136.187 flat angles C4'-P-C4' energy: -141.534 flat angles P-C4'-P energy: -67.718 tors. eta vs tors. theta energy: -160.522 Dist. restrs. and SS energy: 11.319 (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: 3 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -1959.528599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.528599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.469113 (E_RNA) where: Base-Base interactions energy: -1362.492 where: short stacking energy: -582.030 Base-Backbone interact. energy: -2.248 local terms energy: -609.729454 where: bonds (distance) C4'-P energy: -104.313 bonds (distance) P-C4' energy: -103.425 flat angles C4'-P-C4' energy: -140.747 flat angles P-C4'-P energy: -92.461 tors. eta vs tors. theta energy: -168.783 Dist. restrs. and SS energy: 14.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -1782.932454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.932454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.756346 (E_RNA) where: Base-Base interactions energy: -1201.533 where: short stacking energy: -527.700 Base-Backbone interact. energy: -0.733 local terms energy: -612.490712 where: bonds (distance) C4'-P energy: -122.070 bonds (distance) P-C4' energy: -139.171 flat angles C4'-P-C4' energy: -122.607 flat angles P-C4'-P energy: -80.909 tors. eta vs tors. theta energy: -147.733 Dist. restrs. and SS energy: 31.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1763.225526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.225526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.006375 (E_RNA) where: Base-Base interactions energy: -1233.756 where: short stacking energy: -527.192 Base-Backbone interact. energy: -0.934 local terms energy: -552.316393 where: bonds (distance) C4'-P energy: -104.613 bonds (distance) P-C4' energy: -98.045 flat angles C4'-P-C4' energy: -118.632 flat angles P-C4'-P energy: -78.371 tors. eta vs tors. theta energy: -152.655 Dist. restrs. and SS energy: 23.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2532.590322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.590322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.996861 (E_RNA) where: Base-Base interactions energy: -1758.119 where: short stacking energy: -793.755 Base-Backbone interact. energy: 0.581 local terms energy: -779.459606 where: bonds (distance) C4'-P energy: -144.623 bonds (distance) P-C4' energy: -141.675 flat angles C4'-P-C4' energy: -164.808 flat angles P-C4'-P energy: -107.874 tors. eta vs tors. theta energy: -220.480 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -2467.428531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.428531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.710522 (E_RNA) where: Base-Base interactions energy: -1713.296 where: short stacking energy: -744.828 Base-Backbone interact. energy: -3.082 local terms energy: -755.333058 where: bonds (distance) C4'-P energy: -144.543 bonds (distance) P-C4' energy: -134.370 flat angles C4'-P-C4' energy: -161.596 flat angles P-C4'-P energy: -102.888 tors. eta vs tors. theta energy: -211.936 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -2351.550847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.550847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.849430 (E_RNA) where: Base-Base interactions energy: -1638.294 where: short stacking energy: -704.295 Base-Backbone interact. energy: -0.588 local terms energy: -721.967234 where: bonds (distance) C4'-P energy: -123.118 bonds (distance) P-C4' energy: -142.958 flat angles C4'-P-C4' energy: -144.905 flat angles P-C4'-P energy: -109.284 tors. eta vs tors. theta energy: -201.702 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -2210.110855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.110855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.358726 (E_RNA) where: Base-Base interactions energy: -1510.539 where: short stacking energy: -640.504 Base-Backbone interact. energy: -2.578 local terms energy: -704.241922 where: bonds (distance) C4'-P energy: -130.799 bonds (distance) P-C4' energy: -131.239 flat angles C4'-P-C4' energy: -150.460 flat angles P-C4'-P energy: -99.368 tors. eta vs tors. theta energy: -192.376 Dist. restrs. and SS energy: 7.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -2104.864201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.864201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.707327 (E_RNA) where: Base-Base interactions energy: -1467.827 where: short stacking energy: -627.757 Base-Backbone interact. energy: -1.124 local terms energy: -649.756521 where: bonds (distance) C4'-P energy: -144.780 bonds (distance) P-C4' energy: -125.210 flat angles C4'-P-C4' energy: -135.931 flat angles P-C4'-P energy: -80.278 tors. eta vs tors. theta energy: -163.557 Dist. restrs. and SS energy: 13.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -2021.120094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.120094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.558260 (E_RNA) where: Base-Base interactions energy: -1401.406 where: short stacking energy: -621.379 Base-Backbone interact. energy: -3.845 local terms energy: -628.307069 where: bonds (distance) C4'-P energy: -119.018 bonds (distance) P-C4' energy: -109.465 flat angles C4'-P-C4' energy: -136.016 flat angles P-C4'-P energy: -83.855 tors. eta vs tors. theta energy: -179.953 Dist. restrs. and SS energy: 12.438 (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: 1 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -1844.123790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.123790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.433425 (E_RNA) where: Base-Base interactions energy: -1282.614 where: short stacking energy: -521.176 Base-Backbone interact. energy: 0.336 local terms energy: -576.155495 where: bonds (distance) C4'-P energy: -118.886 bonds (distance) P-C4' energy: -117.951 flat angles C4'-P-C4' energy: -122.658 flat angles P-C4'-P energy: -73.370 tors. eta vs tors. theta energy: -143.291 Dist. restrs. and SS energy: 14.310 (S_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: 424 Temperature: 1.350000 Total energy: -1655.326459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.326459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.965329 (E_RNA) where: Base-Base interactions energy: -1164.036 where: short stacking energy: -492.956 Base-Backbone interact. energy: 6.899 local terms energy: -529.828357 where: bonds (distance) C4'-P energy: -97.224 bonds (distance) P-C4' energy: -116.408 flat angles C4'-P-C4' energy: -116.640 flat angles P-C4'-P energy: -75.083 tors. eta vs tors. theta energy: -124.473 Dist. restrs. and SS energy: 31.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2530.178531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.178531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.512383 (E_RNA) where: Base-Base interactions energy: -1754.557 where: short stacking energy: -799.163 Base-Backbone interact. energy: 1.329 local terms energy: -779.284004 where: bonds (distance) C4'-P energy: -136.536 bonds (distance) P-C4' energy: -133.143 flat angles C4'-P-C4' energy: -165.403 flat angles P-C4'-P energy: -110.968 tors. eta vs tors. theta energy: -233.234 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: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -2488.910087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.910087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.348700 (E_RNA) where: Base-Base interactions energy: -1731.726 where: short stacking energy: -762.314 Base-Backbone interact. energy: -4.837 local terms energy: -757.785839 where: bonds (distance) C4'-P energy: -144.418 bonds (distance) P-C4' energy: -137.356 flat angles C4'-P-C4' energy: -168.770 flat angles P-C4'-P energy: -93.357 tors. eta vs tors. theta energy: -213.886 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -2380.397686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.397686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.267316 (E_RNA) where: Base-Base interactions energy: -1678.919 where: short stacking energy: -753.465 Base-Backbone interact. energy: -4.223 local terms energy: -706.125055 where: bonds (distance) C4'-P energy: -115.839 bonds (distance) P-C4' energy: -123.922 flat angles C4'-P-C4' energy: -139.889 flat angles P-C4'-P energy: -108.971 tors. eta vs tors. theta energy: -217.505 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -2229.397474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.397474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.538659 (E_RNA) where: Base-Base interactions energy: -1551.746 where: short stacking energy: -696.572 Base-Backbone interact. energy: -2.940 local terms energy: -683.852584 where: bonds (distance) C4'-P energy: -124.254 bonds (distance) P-C4' energy: -122.675 flat angles C4'-P-C4' energy: -140.509 flat angles P-C4'-P energy: -103.143 tors. eta vs tors. theta energy: -193.271 Dist. restrs. and SS energy: 9.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -2125.624339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.624339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.226586 (E_RNA) where: Base-Base interactions energy: -1461.285 where: short stacking energy: -630.153 Base-Backbone interact. energy: -2.191 local terms energy: -668.750350 where: bonds (distance) C4'-P energy: -122.071 bonds (distance) P-C4' energy: -131.939 flat angles C4'-P-C4' energy: -150.524 flat angles P-C4'-P energy: -81.249 tors. eta vs tors. theta energy: -182.967 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -2011.051973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.051973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.829621 (E_RNA) where: Base-Base interactions energy: -1387.921 where: short stacking energy: -577.943 Base-Backbone interact. energy: -0.382 local terms energy: -632.526620 where: bonds (distance) C4'-P energy: -127.731 bonds (distance) P-C4' energy: -127.864 flat angles C4'-P-C4' energy: -131.124 flat angles P-C4'-P energy: -83.303 tors. eta vs tors. theta energy: -162.504 Dist. restrs. and SS energy: 9.778 (S_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: 425 Temperature: 1.285714 Total energy: -1860.640586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.640586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.386803 (E_RNA) where: Base-Base interactions energy: -1273.773 where: short stacking energy: -543.111 Base-Backbone interact. energy: -0.545 local terms energy: -607.069117 where: bonds (distance) C4'-P energy: -129.156 bonds (distance) P-C4' energy: -122.464 flat angles C4'-P-C4' energy: -126.735 flat angles P-C4'-P energy: -76.605 tors. eta vs tors. theta energy: -152.110 Dist. restrs. and SS energy: 20.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1675.698410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.698410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.390283 (E_RNA) where: Base-Base interactions energy: -1158.505 where: short stacking energy: -457.301 Base-Backbone interact. energy: -0.109 local terms energy: -546.776615 where: bonds (distance) C4'-P energy: -109.431 bonds (distance) P-C4' energy: -115.999 flat angles C4'-P-C4' energy: -134.726 flat angles P-C4'-P energy: -70.091 tors. eta vs tors. theta energy: -116.528 Dist. restrs. and SS energy: 29.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2569.579189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.579189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.134570 (E_RNA) where: Base-Base interactions energy: -1765.539 where: short stacking energy: -793.635 Base-Backbone interact. energy: -2.401 local terms energy: -805.194459 where: bonds (distance) C4'-P energy: -149.415 bonds (distance) P-C4' energy: -140.193 flat angles C4'-P-C4' energy: -169.431 flat angles P-C4'-P energy: -116.432 tors. eta vs tors. theta energy: -229.724 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: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -2468.261831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.261831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.346666 (E_RNA) where: Base-Base interactions energy: -1683.444 where: short stacking energy: -727.857 Base-Backbone interact. energy: -3.885 local terms energy: -784.017170 where: bonds (distance) C4'-P energy: -156.223 bonds (distance) P-C4' energy: -147.559 flat angles C4'-P-C4' energy: -161.188 flat angles P-C4'-P energy: -106.026 tors. eta vs tors. theta energy: -213.021 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: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -2361.589697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.589697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.801916 (E_RNA) where: Base-Base interactions energy: -1620.259 where: short stacking energy: -730.930 Base-Backbone interact. energy: -2.307 local terms energy: -748.235348 where: bonds (distance) C4'-P energy: -137.247 bonds (distance) P-C4' energy: -142.694 flat angles C4'-P-C4' energy: -151.890 flat angles P-C4'-P energy: -107.630 tors. eta vs tors. theta energy: -208.774 Dist. restrs. and SS energy: 9.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -2201.658647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.658647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.713025 (E_RNA) where: Base-Base interactions energy: -1524.991 where: short stacking energy: -677.498 Base-Backbone interact. energy: -2.627 local terms energy: -684.095300 where: bonds (distance) C4'-P energy: -128.979 bonds (distance) P-C4' energy: -112.585 flat angles C4'-P-C4' energy: -151.280 flat angles P-C4'-P energy: -99.674 tors. eta vs tors. theta energy: -191.578 Dist. restrs. and SS energy: 10.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -2143.307906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.307906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.357233 (E_RNA) where: Base-Base interactions energy: -1498.100 where: short stacking energy: -621.914 Base-Backbone interact. energy: 1.693 local terms energy: -654.950612 where: bonds (distance) C4'-P energy: -120.899 bonds (distance) P-C4' energy: -118.254 flat angles C4'-P-C4' energy: -145.521 flat angles P-C4'-P energy: -78.591 tors. eta vs tors. theta energy: -191.685 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -2036.397491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.397491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.869941 (E_RNA) where: Base-Base interactions energy: -1416.786 where: short stacking energy: -575.045 Base-Backbone interact. energy: 1.371 local terms energy: -635.455862 where: bonds (distance) C4'-P energy: -121.797 bonds (distance) P-C4' energy: -120.967 flat angles C4'-P-C4' energy: -149.931 flat angles P-C4'-P energy: -77.543 tors. eta vs tors. theta energy: -165.219 Dist. restrs. and SS energy: 14.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -1850.220037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.220037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.215324 (E_RNA) where: Base-Base interactions energy: -1302.660 where: short stacking energy: -530.594 Base-Backbone interact. energy: -1.801 local terms energy: -558.754066 where: bonds (distance) C4'-P energy: -107.293 bonds (distance) P-C4' energy: -113.426 flat angles C4'-P-C4' energy: -117.569 flat angles P-C4'-P energy: -76.743 tors. eta vs tors. theta energy: -143.724 Dist. restrs. and SS energy: 12.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1696.492658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.492658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.232552 (E_RNA) where: Base-Base interactions energy: -1207.766 where: short stacking energy: -508.418 Base-Backbone interact. energy: -2.075 local terms energy: -520.391130 where: bonds (distance) C4'-P energy: -76.602 bonds (distance) P-C4' energy: -118.834 flat angles C4'-P-C4' energy: -129.171 flat angles P-C4'-P energy: -69.631 tors. eta vs tors. theta energy: -126.152 Dist. restrs. and SS energy: 33.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2541.396693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.396693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.461715 (E_RNA) where: Base-Base interactions energy: -1739.949 where: short stacking energy: -783.366 Base-Backbone interact. energy: -1.734 local terms energy: -803.778595 where: bonds (distance) C4'-P energy: -149.725 bonds (distance) P-C4' energy: -156.310 flat angles C4'-P-C4' energy: -165.003 flat angles P-C4'-P energy: -105.024 tors. eta vs tors. theta energy: -227.717 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -2493.791344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.791344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.839336 (E_RNA) where: Base-Base interactions energy: -1711.038 where: short stacking energy: -740.133 Base-Backbone interact. energy: -2.797 local terms energy: -783.004824 where: bonds (distance) C4'-P energy: -149.640 bonds (distance) P-C4' energy: -149.575 flat angles C4'-P-C4' energy: -165.964 flat angles P-C4'-P energy: -102.640 tors. eta vs tors. theta energy: -215.186 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: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -2374.991662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.991662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.243543 (E_RNA) where: Base-Base interactions energy: -1627.625 where: short stacking energy: -723.363 Base-Backbone interact. energy: -4.540 local terms energy: -751.078908 where: bonds (distance) C4'-P energy: -120.605 bonds (distance) P-C4' energy: -133.549 flat angles C4'-P-C4' energy: -167.546 flat angles P-C4'-P energy: -112.066 tors. eta vs tors. theta energy: -217.313 Dist. restrs. and SS energy: 8.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -2203.633309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.633309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.969467 (E_RNA) where: Base-Base interactions energy: -1523.387 where: short stacking energy: -671.927 Base-Backbone interact. energy: 1.086 local terms energy: -693.668741 where: bonds (distance) C4'-P energy: -116.408 bonds (distance) P-C4' energy: -142.922 flat angles C4'-P-C4' energy: -148.155 flat angles P-C4'-P energy: -102.329 tors. eta vs tors. theta energy: -183.854 Dist. restrs. and SS energy: 12.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -2171.997096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.997096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.040734 (E_RNA) where: Base-Base interactions energy: -1515.112 where: short stacking energy: -638.385 Base-Backbone interact. energy: -3.786 local terms energy: -662.142986 where: bonds (distance) C4'-P energy: -124.859 bonds (distance) P-C4' energy: -120.751 flat angles C4'-P-C4' energy: -148.773 flat angles P-C4'-P energy: -87.100 tors. eta vs tors. theta energy: -180.661 Dist. restrs. and SS energy: 9.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -2055.205715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.205715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.184012 (E_RNA) where: Base-Base interactions energy: -1446.029 where: short stacking energy: -606.575 Base-Backbone interact. energy: 2.412 local terms energy: -621.567593 where: bonds (distance) C4'-P energy: -134.581 bonds (distance) P-C4' energy: -99.724 flat angles C4'-P-C4' energy: -137.659 flat angles P-C4'-P energy: -89.465 tors. eta vs tors. theta energy: -160.139 Dist. restrs. and SS energy: 9.978 (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: 1 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -1855.736014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.736014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.250400 (E_RNA) where: Base-Base interactions energy: -1284.308 where: short stacking energy: -538.087 Base-Backbone interact. energy: -1.065 local terms energy: -585.877674 where: bonds (distance) C4'-P energy: -102.235 bonds (distance) P-C4' energy: -122.754 flat angles C4'-P-C4' energy: -125.053 flat angles P-C4'-P energy: -87.942 tors. eta vs tors. theta energy: -147.894 Dist. restrs. and SS energy: 15.514 (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: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1718.467880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.467880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.783472 (E_RNA) where: Base-Base interactions energy: -1171.422 where: short stacking energy: -485.651 Base-Backbone interact. energy: -3.366 local terms energy: -566.996331 where: bonds (distance) C4'-P energy: -132.125 bonds (distance) P-C4' energy: -106.649 flat angles C4'-P-C4' energy: -124.018 flat angles P-C4'-P energy: -72.119 tors. eta vs tors. theta energy: -132.086 Dist. restrs. and SS energy: 23.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2568.696985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.696985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.753410 (E_RNA) where: Base-Base interactions energy: -1748.049 where: short stacking energy: -774.670 Base-Backbone interact. energy: -3.456 local terms energy: -820.248949 where: bonds (distance) C4'-P energy: -157.767 bonds (distance) P-C4' energy: -155.105 flat angles C4'-P-C4' energy: -161.179 flat angles P-C4'-P energy: -114.894 tors. eta vs tors. theta energy: -231.304 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: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -2443.508699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.508699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.781500 (E_RNA) where: Base-Base interactions energy: -1711.834 where: short stacking energy: -744.882 Base-Backbone interact. energy: 0.311 local terms energy: -736.257895 where: bonds (distance) C4'-P energy: -143.497 bonds (distance) P-C4' energy: -125.636 flat angles C4'-P-C4' energy: -165.001 flat angles P-C4'-P energy: -101.492 tors. eta vs tors. theta energy: -200.631 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: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -2361.360989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.360989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.293724 (E_RNA) where: Base-Base interactions energy: -1643.739 where: short stacking energy: -716.467 Base-Backbone interact. energy: 2.406 local terms energy: -730.960587 where: bonds (distance) C4'-P energy: -132.023 bonds (distance) P-C4' energy: -128.507 flat angles C4'-P-C4' energy: -175.534 flat angles P-C4'-P energy: -89.594 tors. eta vs tors. theta energy: -205.303 Dist. restrs. and SS energy: 10.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -2195.308926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.308926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.253121 (E_RNA) where: Base-Base interactions energy: -1528.318 where: short stacking energy: -678.771 Base-Backbone interact. energy: 0.891 local terms energy: -681.826291 where: bonds (distance) C4'-P energy: -120.394 bonds (distance) P-C4' energy: -126.040 flat angles C4'-P-C4' energy: -145.005 flat angles P-C4'-P energy: -103.172 tors. eta vs tors. theta energy: -187.214 Dist. restrs. and SS energy: 13.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -2161.619249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.619249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.097821 (E_RNA) where: Base-Base interactions energy: -1489.693 where: short stacking energy: -643.967 Base-Backbone interact. energy: -0.883 local terms energy: -680.521661 where: bonds (distance) C4'-P energy: -121.076 bonds (distance) P-C4' energy: -118.909 flat angles C4'-P-C4' energy: -169.892 flat angles P-C4'-P energy: -95.040 tors. eta vs tors. theta energy: -175.604 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: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -2074.131082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.131082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.077289 (E_RNA) where: Base-Base interactions energy: -1449.988 where: short stacking energy: -642.278 Base-Backbone interact. energy: -2.081 local terms energy: -632.009069 where: bonds (distance) C4'-P energy: -101.551 bonds (distance) P-C4' energy: -117.554 flat angles C4'-P-C4' energy: -148.600 flat angles P-C4'-P energy: -86.179 tors. eta vs tors. theta energy: -178.126 Dist. restrs. and SS energy: 9.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -1815.829131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.829131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.189723 (E_RNA) where: Base-Base interactions energy: -1282.868 where: short stacking energy: -507.847 Base-Backbone interact. energy: -1.172 local terms energy: -545.149357 where: bonds (distance) C4'-P energy: -87.529 bonds (distance) P-C4' energy: -110.047 flat angles C4'-P-C4' energy: -126.587 flat angles P-C4'-P energy: -92.293 tors. eta vs tors. theta energy: -128.693 Dist. restrs. and SS energy: 13.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1725.059450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.059450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.544965 (E_RNA) where: Base-Base interactions energy: -1191.182 where: short stacking energy: -506.176 Base-Backbone interact. energy: 0.079 local terms energy: -564.441142 where: bonds (distance) C4'-P energy: -111.537 bonds (distance) P-C4' energy: -111.103 flat angles C4'-P-C4' energy: -129.568 flat angles P-C4'-P energy: -74.022 tors. eta vs tors. theta energy: -138.210 Dist. restrs. and SS energy: 30.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2524.119454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.119454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.675452 (E_RNA) where: Base-Base interactions energy: -1737.090 where: short stacking energy: -802.754 Base-Backbone interact. energy: -1.067 local terms energy: -789.518304 where: bonds (distance) C4'-P energy: -134.229 bonds (distance) P-C4' energy: -146.324 flat angles C4'-P-C4' energy: -172.398 flat angles P-C4'-P energy: -108.736 tors. eta vs tors. theta energy: -227.831 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: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -2460.216013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.216013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.952976 (E_RNA) where: Base-Base interactions energy: -1698.593 where: short stacking energy: -765.210 Base-Backbone interact. energy: -2.496 local terms energy: -763.863240 where: bonds (distance) C4'-P energy: -140.201 bonds (distance) P-C4' energy: -138.993 flat angles C4'-P-C4' energy: -164.850 flat angles P-C4'-P energy: -102.708 tors. eta vs tors. theta energy: -217.112 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -2348.098677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.098677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.308525 (E_RNA) where: Base-Base interactions energy: -1644.613 where: short stacking energy: -733.581 Base-Backbone interact. energy: -2.266 local terms energy: -711.429302 where: bonds (distance) C4'-P energy: -134.937 bonds (distance) P-C4' energy: -110.486 flat angles C4'-P-C4' energy: -161.959 flat angles P-C4'-P energy: -97.232 tors. eta vs tors. theta energy: -206.815 Dist. restrs. and SS energy: 10.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -2255.715047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.715047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.775205 (E_RNA) where: Base-Base interactions energy: -1558.626 where: short stacking energy: -693.475 Base-Backbone interact. energy: -0.713 local terms energy: -704.435847 where: bonds (distance) C4'-P energy: -129.876 bonds (distance) P-C4' energy: -127.821 flat angles C4'-P-C4' energy: -149.327 flat angles P-C4'-P energy: -93.828 tors. eta vs tors. theta energy: -203.583 Dist. restrs. and SS energy: 8.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -2157.928412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.928412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.035869 (E_RNA) where: Base-Base interactions energy: -1501.530 where: short stacking energy: -650.628 Base-Backbone interact. energy: -1.044 local terms energy: -664.462335 where: bonds (distance) C4'-P energy: -117.674 bonds (distance) P-C4' energy: -127.246 flat angles C4'-P-C4' energy: -150.586 flat angles P-C4'-P energy: -75.511 tors. eta vs tors. theta energy: -193.446 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -2066.880438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.880438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.766521 (E_RNA) where: Base-Base interactions energy: -1446.770 where: short stacking energy: -611.475 Base-Backbone interact. energy: -0.325 local terms energy: -627.671517 where: bonds (distance) C4'-P energy: -121.328 bonds (distance) P-C4' energy: -123.727 flat angles C4'-P-C4' energy: -123.347 flat angles P-C4'-P energy: -76.559 tors. eta vs tors. theta energy: -182.710 Dist. restrs. and SS energy: 7.886 (S_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: 429 Temperature: 1.285714 Total energy: -1852.530458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.530458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.355605 (E_RNA) where: Base-Base interactions energy: -1292.118 where: short stacking energy: -524.440 Base-Backbone interact. energy: 0.742 local terms energy: -581.979009 where: bonds (distance) C4'-P energy: -121.186 bonds (distance) P-C4' energy: -112.993 flat angles C4'-P-C4' energy: -122.142 flat angles P-C4'-P energy: -71.523 tors. eta vs tors. theta energy: -154.136 Dist. restrs. and SS energy: 20.825 (S_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: 429 Temperature: 1.350000 Total energy: -1713.442563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.442563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.326224 (E_RNA) where: Base-Base interactions energy: -1231.000 where: short stacking energy: -507.001 Base-Backbone interact. energy: 1.401 local terms energy: -519.726887 where: bonds (distance) C4'-P energy: -105.429 bonds (distance) P-C4' energy: -113.909 flat angles C4'-P-C4' energy: -127.567 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -129.197 Dist. restrs. and SS energy: 35.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2527.149155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.149155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.830542 (E_RNA) where: Base-Base interactions energy: -1700.441 where: short stacking energy: -763.799 Base-Backbone interact. energy: -4.108 local terms energy: -826.281088 where: bonds (distance) C4'-P energy: -162.096 bonds (distance) P-C4' energy: -156.379 flat angles C4'-P-C4' energy: -169.423 flat angles P-C4'-P energy: -118.937 tors. eta vs tors. theta energy: -219.446 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: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -2427.327315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.327315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.678902 (E_RNA) where: Base-Base interactions energy: -1658.269 where: short stacking energy: -726.206 Base-Backbone interact. energy: -2.370 local terms energy: -772.039537 where: bonds (distance) C4'-P energy: -144.507 bonds (distance) P-C4' energy: -144.847 flat angles C4'-P-C4' energy: -163.641 flat angles P-C4'-P energy: -106.372 tors. eta vs tors. theta energy: -212.672 Dist. restrs. and SS energy: 5.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -2351.240493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.240493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.681057 (E_RNA) where: Base-Base interactions energy: -1646.914 where: short stacking energy: -735.014 Base-Backbone interact. energy: 2.936 local terms energy: -717.703090 where: bonds (distance) C4'-P energy: -126.315 bonds (distance) P-C4' energy: -135.316 flat angles C4'-P-C4' energy: -151.919 flat angles P-C4'-P energy: -98.387 tors. eta vs tors. theta energy: -205.767 Dist. restrs. and SS energy: 10.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -2233.328492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.328492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.677784 (E_RNA) where: Base-Base interactions energy: -1546.437 where: short stacking energy: -670.811 Base-Backbone interact. energy: -2.043 local terms energy: -697.197598 where: bonds (distance) C4'-P energy: -132.536 bonds (distance) P-C4' energy: -125.499 flat angles C4'-P-C4' energy: -150.703 flat angles P-C4'-P energy: -98.505 tors. eta vs tors. theta energy: -189.954 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: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -2181.759411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.759411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.782721 (E_RNA) where: Base-Base interactions energy: -1525.714 where: short stacking energy: -658.881 Base-Backbone interact. energy: -1.706 local terms energy: -661.362690 where: bonds (distance) C4'-P energy: -121.416 bonds (distance) P-C4' energy: -114.741 flat angles C4'-P-C4' energy: -156.093 flat angles P-C4'-P energy: -83.160 tors. eta vs tors. theta energy: -185.952 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -2043.235768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.235768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.668984 (E_RNA) where: Base-Base interactions energy: -1426.192 where: short stacking energy: -600.367 Base-Backbone interact. energy: -0.327 local terms energy: -626.149614 where: bonds (distance) C4'-P energy: -122.387 bonds (distance) P-C4' energy: -109.208 flat angles C4'-P-C4' energy: -138.793 flat angles P-C4'-P energy: -87.283 tors. eta vs tors. theta energy: -168.479 Dist. restrs. and SS energy: 9.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -1771.203386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.203386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.340924 (E_RNA) where: Base-Base interactions energy: -1222.954 where: short stacking energy: -515.111 Base-Backbone interact. energy: 0.998 local terms energy: -576.384258 where: bonds (distance) C4'-P energy: -109.355 bonds (distance) P-C4' energy: -114.031 flat angles C4'-P-C4' energy: -136.106 flat angles P-C4'-P energy: -82.752 tors. eta vs tors. theta energy: -134.140 Dist. restrs. and SS energy: 27.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1690.508936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.508936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.503230 (E_RNA) where: Base-Base interactions energy: -1171.871 where: short stacking energy: -499.273 Base-Backbone interact. energy: -2.771 local terms energy: -540.860719 where: bonds (distance) C4'-P energy: -101.591 bonds (distance) P-C4' energy: -103.527 flat angles C4'-P-C4' energy: -118.268 flat angles P-C4'-P energy: -82.078 tors. eta vs tors. theta energy: -135.397 Dist. restrs. and SS energy: 24.994 (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: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2506.096624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.096624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.975053 (E_RNA) where: Base-Base interactions energy: -1756.526 where: short stacking energy: -761.393 Base-Backbone interact. energy: -0.448 local terms energy: -752.001285 where: bonds (distance) C4'-P energy: -142.511 bonds (distance) P-C4' energy: -138.657 flat angles C4'-P-C4' energy: -158.057 flat angles P-C4'-P energy: -94.236 tors. eta vs tors. theta energy: -218.540 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -2458.915153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.915153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.443491 (E_RNA) where: Base-Base interactions energy: -1692.635 where: short stacking energy: -767.190 Base-Backbone interact. energy: -5.993 local terms energy: -763.815252 where: bonds (distance) C4'-P energy: -123.106 bonds (distance) P-C4' energy: -147.615 flat angles C4'-P-C4' energy: -172.629 flat angles P-C4'-P energy: -101.842 tors. eta vs tors. theta energy: -218.624 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -2356.076538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.076538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.006784 (E_RNA) where: Base-Base interactions energy: -1654.703 where: short stacking energy: -737.756 Base-Backbone interact. energy: -3.101 local terms energy: -707.202783 where: bonds (distance) C4'-P energy: -119.585 bonds (distance) P-C4' energy: -136.923 flat angles C4'-P-C4' energy: -150.970 flat angles P-C4'-P energy: -97.247 tors. eta vs tors. theta energy: -202.477 Dist. restrs. and SS energy: 8.930 (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: 431 Temperature: 1.092857 Total energy: -2219.438253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.438253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.878374 (E_RNA) where: Base-Base interactions energy: -1551.294 where: short stacking energy: -671.154 Base-Backbone interact. energy: -1.754 local terms energy: -682.829954 where: bonds (distance) C4'-P energy: -120.214 bonds (distance) P-C4' energy: -139.235 flat angles C4'-P-C4' energy: -148.509 flat angles P-C4'-P energy: -91.333 tors. eta vs tors. theta energy: -183.538 Dist. restrs. and SS energy: 16.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -2129.181892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.181892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.603505 (E_RNA) where: Base-Base interactions energy: -1461.999 where: short stacking energy: -630.164 Base-Backbone interact. energy: 1.085 local terms energy: -682.690051 where: bonds (distance) C4'-P energy: -122.707 bonds (distance) P-C4' energy: -129.992 flat angles C4'-P-C4' energy: -152.996 flat angles P-C4'-P energy: -104.073 tors. eta vs tors. theta energy: -172.923 Dist. restrs. and SS energy: 14.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -2055.764635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.764635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.342239 (E_RNA) where: Base-Base interactions energy: -1410.627 where: short stacking energy: -598.659 Base-Backbone interact. energy: 2.849 local terms energy: -658.563734 where: bonds (distance) C4'-P energy: -124.143 bonds (distance) P-C4' energy: -123.726 flat angles C4'-P-C4' energy: -156.558 flat angles P-C4'-P energy: -79.169 tors. eta vs tors. theta energy: -174.968 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: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -1879.072159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.072159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.208980 (E_RNA) where: Base-Base interactions energy: -1310.574 where: short stacking energy: -538.285 Base-Backbone interact. energy: -1.628 local terms energy: -591.006725 where: bonds (distance) C4'-P energy: -120.287 bonds (distance) P-C4' energy: -102.627 flat angles C4'-P-C4' energy: -133.052 flat angles P-C4'-P energy: -79.665 tors. eta vs tors. theta energy: -155.376 Dist. restrs. and SS energy: 24.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1719.699797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.699797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.659619 (E_RNA) where: Base-Base interactions energy: -1185.175 where: short stacking energy: -499.972 Base-Backbone interact. energy: -2.019 local terms energy: -561.465017 where: bonds (distance) C4'-P energy: -109.092 bonds (distance) P-C4' energy: -113.664 flat angles C4'-P-C4' energy: -133.215 flat angles P-C4'-P energy: -64.579 tors. eta vs tors. theta energy: -140.915 Dist. restrs. and SS energy: 28.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2523.032873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.032873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.541732 (E_RNA) where: Base-Base interactions energy: -1745.876 where: short stacking energy: -781.901 Base-Backbone interact. energy: -1.930 local terms energy: -780.735670 where: bonds (distance) C4'-P energy: -140.486 bonds (distance) P-C4' energy: -148.861 flat angles C4'-P-C4' energy: -162.521 flat angles P-C4'-P energy: -101.722 tors. eta vs tors. theta energy: -227.146 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -2433.262950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.262950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.283697 (E_RNA) where: Base-Base interactions energy: -1665.971 where: short stacking energy: -733.054 Base-Backbone interact. energy: -3.881 local terms energy: -767.431061 where: bonds (distance) C4'-P energy: -138.128 bonds (distance) P-C4' energy: -151.661 flat angles C4'-P-C4' energy: -166.954 flat angles P-C4'-P energy: -102.199 tors. eta vs tors. theta energy: -208.488 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: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -2315.696442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.696442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.634175 (E_RNA) where: Base-Base interactions energy: -1586.627 where: short stacking energy: -694.064 Base-Backbone interact. energy: -2.385 local terms energy: -736.622270 where: bonds (distance) C4'-P energy: -128.794 bonds (distance) P-C4' energy: -151.354 flat angles C4'-P-C4' energy: -159.795 flat angles P-C4'-P energy: -105.207 tors. eta vs tors. theta energy: -191.471 Dist. restrs. and SS energy: 9.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -2210.787034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.787034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.183255 (E_RNA) where: Base-Base interactions energy: -1489.474 where: short stacking energy: -674.737 Base-Backbone interact. energy: -1.720 local terms energy: -729.989960 where: bonds (distance) C4'-P energy: -130.187 bonds (distance) P-C4' energy: -147.100 flat angles C4'-P-C4' energy: -159.737 flat angles P-C4'-P energy: -95.942 tors. eta vs tors. theta energy: -197.024 Dist. restrs. and SS energy: 10.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -2180.234159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.234159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.784971 (E_RNA) where: Base-Base interactions energy: -1494.414 where: short stacking energy: -646.641 Base-Backbone interact. energy: 0.256 local terms energy: -693.627656 where: bonds (distance) C4'-P energy: -108.578 bonds (distance) P-C4' energy: -145.124 flat angles C4'-P-C4' energy: -153.897 flat angles P-C4'-P energy: -98.724 tors. eta vs tors. theta energy: -187.304 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -2078.549619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.549619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.061109 (E_RNA) where: Base-Base interactions energy: -1450.329 where: short stacking energy: -606.716 Base-Backbone interact. energy: -0.343 local terms energy: -634.389125 where: bonds (distance) C4'-P energy: -119.954 bonds (distance) P-C4' energy: -122.838 flat angles C4'-P-C4' energy: -134.240 flat angles P-C4'-P energy: -82.889 tors. eta vs tors. theta energy: -174.469 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -1831.993776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.993776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.246979 (E_RNA) where: Base-Base interactions energy: -1258.769 where: short stacking energy: -543.345 Base-Backbone interact. energy: -2.113 local terms energy: -593.364448 where: bonds (distance) C4'-P energy: -109.530 bonds (distance) P-C4' energy: -133.313 flat angles C4'-P-C4' energy: -115.927 flat angles P-C4'-P energy: -87.080 tors. eta vs tors. theta energy: -147.515 Dist. restrs. and SS energy: 22.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1720.480717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.480717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.586498 (E_RNA) where: Base-Base interactions energy: -1194.561 where: short stacking energy: -509.142 Base-Backbone interact. energy: -2.603 local terms energy: -550.422629 where: bonds (distance) C4'-P energy: -122.628 bonds (distance) P-C4' energy: -84.794 flat angles C4'-P-C4' energy: -123.363 flat angles P-C4'-P energy: -81.189 tors. eta vs tors. theta energy: -138.449 Dist. restrs. and SS energy: 27.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2520.058065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.058065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.554608 (E_RNA) where: Base-Base interactions energy: -1742.532 where: short stacking energy: -782.285 Base-Backbone interact. energy: -3.942 local terms energy: -779.080616 where: bonds (distance) C4'-P energy: -152.531 bonds (distance) P-C4' energy: -141.369 flat angles C4'-P-C4' energy: -161.379 flat angles P-C4'-P energy: -98.463 tors. eta vs tors. theta energy: -225.339 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -2488.090140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.090140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.878924 (E_RNA) where: Base-Base interactions energy: -1693.507 where: short stacking energy: -757.876 Base-Backbone interact. energy: -1.927 local terms energy: -798.444346 where: bonds (distance) C4'-P energy: -148.043 bonds (distance) P-C4' energy: -151.064 flat angles C4'-P-C4' energy: -167.362 flat angles P-C4'-P energy: -113.423 tors. eta vs tors. theta energy: -218.552 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -2320.911565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.911565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.597076 (E_RNA) where: Base-Base interactions energy: -1631.037 where: short stacking energy: -726.966 Base-Backbone interact. energy: -3.439 local terms energy: -697.120285 where: bonds (distance) C4'-P energy: -110.296 bonds (distance) P-C4' energy: -138.979 flat angles C4'-P-C4' energy: -159.137 flat angles P-C4'-P energy: -85.361 tors. eta vs tors. theta energy: -203.347 Dist. restrs. and SS energy: 10.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -2234.028821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.028821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.988783 (E_RNA) where: Base-Base interactions energy: -1522.534 where: short stacking energy: -694.211 Base-Backbone interact. energy: 0.344 local terms energy: -720.798795 where: bonds (distance) C4'-P energy: -129.972 bonds (distance) P-C4' energy: -131.285 flat angles C4'-P-C4' energy: -158.503 flat angles P-C4'-P energy: -106.522 tors. eta vs tors. theta energy: -194.518 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -2205.890237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.890237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.078215 (E_RNA) where: Base-Base interactions energy: -1524.995 where: short stacking energy: -652.019 Base-Backbone interact. energy: 1.460 local terms energy: -692.542842 where: bonds (distance) C4'-P energy: -125.351 bonds (distance) P-C4' energy: -114.304 flat angles C4'-P-C4' energy: -155.579 flat angles P-C4'-P energy: -90.095 tors. eta vs tors. theta energy: -207.213 Dist. restrs. and SS energy: 10.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -2121.447386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.447386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.991614 (E_RNA) where: Base-Base interactions energy: -1468.264 where: short stacking energy: -623.980 Base-Backbone interact. energy: 2.467 local terms energy: -667.194516 where: bonds (distance) C4'-P energy: -115.417 bonds (distance) P-C4' energy: -119.806 flat angles C4'-P-C4' energy: -156.759 flat angles P-C4'-P energy: -92.321 tors. eta vs tors. theta energy: -182.891 Dist. restrs. and SS energy: 11.544 (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: 1 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -1834.886192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.886192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.422074 (E_RNA) where: Base-Base interactions energy: -1254.753 where: short stacking energy: -519.167 Base-Backbone interact. energy: -3.306 local terms energy: -598.362440 where: bonds (distance) C4'-P energy: -110.454 bonds (distance) P-C4' energy: -136.285 flat angles C4'-P-C4' energy: -120.915 flat angles P-C4'-P energy: -86.834 tors. eta vs tors. theta energy: -143.874 Dist. restrs. and SS energy: 21.536 (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: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1654.230314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.230314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.908073 (E_RNA) where: Base-Base interactions energy: -1129.119 where: short stacking energy: -464.391 Base-Backbone interact. energy: -2.320 local terms energy: -547.469125 where: bonds (distance) C4'-P energy: -105.503 bonds (distance) P-C4' energy: -112.634 flat angles C4'-P-C4' energy: -127.362 flat angles P-C4'-P energy: -71.304 tors. eta vs tors. theta energy: -130.666 Dist. restrs. and SS energy: 24.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2525.536222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.536222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.924803 (E_RNA) where: Base-Base interactions energy: -1706.716 where: short stacking energy: -772.432 Base-Backbone interact. energy: -4.761 local terms energy: -818.448296 where: bonds (distance) C4'-P energy: -153.381 bonds (distance) P-C4' energy: -155.406 flat angles C4'-P-C4' energy: -172.685 flat angles P-C4'-P energy: -116.376 tors. eta vs tors. theta energy: -220.600 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -2472.297989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.297989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.147552 (E_RNA) where: Base-Base interactions energy: -1702.786 where: short stacking energy: -745.240 Base-Backbone interact. energy: -5.902 local terms energy: -770.459436 where: bonds (distance) C4'-P energy: -137.287 bonds (distance) P-C4' energy: -134.022 flat angles C4'-P-C4' energy: -173.131 flat angles P-C4'-P energy: -106.654 tors. eta vs tors. theta energy: -219.364 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -2309.064460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.064460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.576928 (E_RNA) where: Base-Base interactions energy: -1614.350 where: short stacking energy: -698.461 Base-Backbone interact. energy: -2.672 local terms energy: -702.554722 where: bonds (distance) C4'-P energy: -123.035 bonds (distance) P-C4' energy: -132.510 flat angles C4'-P-C4' energy: -157.876 flat angles P-C4'-P energy: -86.605 tors. eta vs tors. theta energy: -202.529 Dist. restrs. and SS energy: 10.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -2200.957733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.957733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.767525 (E_RNA) where: Base-Base interactions energy: -1517.488 where: short stacking energy: -669.888 Base-Backbone interact. energy: -4.091 local terms energy: -692.189139 where: bonds (distance) C4'-P energy: -119.119 bonds (distance) P-C4' energy: -135.161 flat angles C4'-P-C4' energy: -147.150 flat angles P-C4'-P energy: -98.722 tors. eta vs tors. theta energy: -192.037 Dist. restrs. and SS energy: 12.810 (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: 434 Temperature: 1.157143 Total energy: -2232.766975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.766975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.977388 (E_RNA) where: Base-Base interactions energy: -1560.981 where: short stacking energy: -674.865 Base-Backbone interact. energy: 0.290 local terms energy: -684.286357 where: bonds (distance) C4'-P energy: -116.114 bonds (distance) P-C4' energy: -124.157 flat angles C4'-P-C4' energy: -146.349 flat angles P-C4'-P energy: -92.886 tors. eta vs tors. theta energy: -204.780 Dist. restrs. and SS energy: 12.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -2028.786801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.786801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.408880 (E_RNA) where: Base-Base interactions energy: -1394.452 where: short stacking energy: -593.019 Base-Backbone interact. energy: -0.582 local terms energy: -646.375016 where: bonds (distance) C4'-P energy: -124.751 bonds (distance) P-C4' energy: -116.881 flat angles C4'-P-C4' energy: -143.026 flat angles P-C4'-P energy: -94.122 tors. eta vs tors. theta energy: -167.595 Dist. restrs. and SS energy: 12.622 (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: 1 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -1825.135485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.135485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.483280 (E_RNA) where: Base-Base interactions energy: -1291.994 where: short stacking energy: -540.647 Base-Backbone interact. energy: -0.054 local terms energy: -556.434955 where: bonds (distance) C4'-P energy: -108.521 bonds (distance) P-C4' energy: -106.627 flat angles C4'-P-C4' energy: -111.219 flat angles P-C4'-P energy: -86.755 tors. eta vs tors. theta energy: -143.313 Dist. restrs. and SS energy: 23.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1704.366433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.366433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.514553 (E_RNA) where: Base-Base interactions energy: -1205.983 where: short stacking energy: -538.737 Base-Backbone interact. energy: -1.565 local terms energy: -518.966522 where: bonds (distance) C4'-P energy: -91.381 bonds (distance) P-C4' energy: -98.870 flat angles C4'-P-C4' energy: -118.511 flat angles P-C4'-P energy: -67.400 tors. eta vs tors. theta energy: -142.805 Dist. restrs. and SS energy: 22.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2517.845417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.845417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.657738 (E_RNA) where: Base-Base interactions energy: -1734.301 where: short stacking energy: -753.547 Base-Backbone interact. energy: -2.919 local terms energy: -787.437223 where: bonds (distance) C4'-P energy: -157.039 bonds (distance) P-C4' energy: -157.531 flat angles C4'-P-C4' energy: -150.688 flat angles P-C4'-P energy: -99.046 tors. eta vs tors. theta energy: -223.133 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -2432.807197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.807197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.542702 (E_RNA) where: Base-Base interactions energy: -1692.265 where: short stacking energy: -757.470 Base-Backbone interact. energy: 1.646 local terms energy: -747.923697 where: bonds (distance) C4'-P energy: -139.287 bonds (distance) P-C4' energy: -145.708 flat angles C4'-P-C4' energy: -147.157 flat angles P-C4'-P energy: -107.996 tors. eta vs tors. theta energy: -207.776 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -2338.377901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.377901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.222374 (E_RNA) where: Base-Base interactions energy: -1617.934 where: short stacking energy: -701.452 Base-Backbone interact. energy: -4.878 local terms energy: -726.410234 where: bonds (distance) C4'-P energy: -131.505 bonds (distance) P-C4' energy: -125.325 flat angles C4'-P-C4' energy: -164.176 flat angles P-C4'-P energy: -104.285 tors. eta vs tors. theta energy: -201.119 Dist. restrs. and SS energy: 10.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -2223.681927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.681927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.337277 (E_RNA) where: Base-Base interactions energy: -1542.141 where: short stacking energy: -685.002 Base-Backbone interact. energy: -4.035 local terms energy: -684.161789 where: bonds (distance) C4'-P energy: -101.839 bonds (distance) P-C4' energy: -133.438 flat angles C4'-P-C4' energy: -145.973 flat angles P-C4'-P energy: -105.191 tors. eta vs tors. theta energy: -197.722 Dist. restrs. and SS energy: 6.655 (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: 4 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -2188.812486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.812486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.233863 (E_RNA) where: Base-Base interactions energy: -1502.541 where: short stacking energy: -664.811 Base-Backbone interact. energy: -3.591 local terms energy: -692.101138 where: bonds (distance) C4'-P energy: -114.644 bonds (distance) P-C4' energy: -129.870 flat angles C4'-P-C4' energy: -162.391 flat angles P-C4'-P energy: -86.427 tors. eta vs tors. theta energy: -198.770 Dist. restrs. and SS energy: 9.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -2049.164641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.164641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.728472 (E_RNA) where: Base-Base interactions energy: -1422.306 where: short stacking energy: -605.567 Base-Backbone interact. energy: -1.127 local terms energy: -636.295618 where: bonds (distance) C4'-P energy: -136.484 bonds (distance) P-C4' energy: -107.504 flat angles C4'-P-C4' energy: -136.116 flat angles P-C4'-P energy: -94.714 tors. eta vs tors. theta energy: -161.477 Dist. restrs. and SS energy: 10.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -1904.681768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.681768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.469963 (E_RNA) where: Base-Base interactions energy: -1333.977 where: short stacking energy: -541.573 Base-Backbone interact. energy: -0.190 local terms energy: -586.302935 where: bonds (distance) C4'-P energy: -110.983 bonds (distance) P-C4' energy: -130.534 flat angles C4'-P-C4' energy: -121.988 flat angles P-C4'-P energy: -72.779 tors. eta vs tors. theta energy: -150.019 Dist. restrs. and SS energy: 15.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1763.720919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.720919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.252420 (E_RNA) where: Base-Base interactions energy: -1237.550 where: short stacking energy: -530.014 Base-Backbone interact. energy: 1.624 local terms energy: -547.326640 where: bonds (distance) C4'-P energy: -94.466 bonds (distance) P-C4' energy: -108.244 flat angles C4'-P-C4' energy: -116.217 flat angles P-C4'-P energy: -76.982 tors. eta vs tors. theta energy: -151.419 Dist. restrs. and SS energy: 19.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2514.879779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.879779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.116098 (E_RNA) where: Base-Base interactions energy: -1741.163 where: short stacking energy: -781.468 Base-Backbone interact. energy: -2.207 local terms energy: -774.746180 where: bonds (distance) C4'-P energy: -141.602 bonds (distance) P-C4' energy: -146.312 flat angles C4'-P-C4' energy: -157.987 flat angles P-C4'-P energy: -107.444 tors. eta vs tors. theta energy: -221.401 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: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -2414.768845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.768845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.933772 (E_RNA) where: Base-Base interactions energy: -1689.529 where: short stacking energy: -749.597 Base-Backbone interact. energy: -3.272 local terms energy: -727.132374 where: bonds (distance) C4'-P energy: -126.299 bonds (distance) P-C4' energy: -139.395 flat angles C4'-P-C4' energy: -148.690 flat angles P-C4'-P energy: -105.131 tors. eta vs tors. theta energy: -207.618 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -2339.007413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.007413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.377094 (E_RNA) where: Base-Base interactions energy: -1625.689 where: short stacking energy: -705.888 Base-Backbone interact. energy: -0.834 local terms energy: -722.853419 where: bonds (distance) C4'-P energy: -126.586 bonds (distance) P-C4' energy: -149.351 flat angles C4'-P-C4' energy: -154.158 flat angles P-C4'-P energy: -88.220 tors. eta vs tors. theta energy: -204.540 Dist. restrs. and SS energy: 10.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -2214.915216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.915216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.524591 (E_RNA) where: Base-Base interactions energy: -1526.576 where: short stacking energy: -671.203 Base-Backbone interact. energy: 0.602 local terms energy: -698.550382 where: bonds (distance) C4'-P energy: -131.621 bonds (distance) P-C4' energy: -134.547 flat angles C4'-P-C4' energy: -149.792 flat angles P-C4'-P energy: -96.130 tors. eta vs tors. theta energy: -186.459 Dist. restrs. and SS energy: 9.609 (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: 4 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -2181.096258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.096258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.552854 (E_RNA) where: Base-Base interactions energy: -1541.714 where: short stacking energy: -680.180 Base-Backbone interact. energy: 2.121 local terms energy: -653.959261 where: bonds (distance) C4'-P energy: -134.196 bonds (distance) P-C4' energy: -96.780 flat angles C4'-P-C4' energy: -155.592 flat angles P-C4'-P energy: -75.132 tors. eta vs tors. theta energy: -192.260 Dist. restrs. and SS energy: 12.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -2029.376555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.376555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.745980 (E_RNA) where: Base-Base interactions energy: -1409.980 where: short stacking energy: -606.832 Base-Backbone interact. energy: -4.315 local terms energy: -622.451030 where: bonds (distance) C4'-P energy: -116.962 bonds (distance) P-C4' energy: -125.068 flat angles C4'-P-C4' energy: -133.127 flat angles P-C4'-P energy: -84.402 tors. eta vs tors. theta energy: -162.893 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -1802.149626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.149626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.691390 (E_RNA) where: Base-Base interactions energy: -1278.475 where: short stacking energy: -535.299 Base-Backbone interact. energy: -2.844 local terms energy: -545.371847 where: bonds (distance) C4'-P energy: -114.078 bonds (distance) P-C4' energy: -113.917 flat angles C4'-P-C4' energy: -115.912 flat angles P-C4'-P energy: -57.012 tors. eta vs tors. theta energy: -144.453 Dist. restrs. and SS energy: 24.542 (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: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1726.700101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.700101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.556021 (E_RNA) where: Base-Base interactions energy: -1203.167 where: short stacking energy: -512.187 Base-Backbone interact. energy: -2.808 local terms energy: -549.580201 where: bonds (distance) C4'-P energy: -114.004 bonds (distance) P-C4' energy: -110.014 flat angles C4'-P-C4' energy: -125.993 flat angles P-C4'-P energy: -75.498 tors. eta vs tors. theta energy: -124.070 Dist. restrs. and SS energy: 28.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2549.044427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.044427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.197189 (E_RNA) where: Base-Base interactions energy: -1740.672 where: short stacking energy: -786.960 Base-Backbone interact. energy: -2.689 local terms energy: -809.836507 where: bonds (distance) C4'-P energy: -154.213 bonds (distance) P-C4' energy: -149.430 flat angles C4'-P-C4' energy: -170.328 flat angles P-C4'-P energy: -106.042 tors. eta vs tors. theta energy: -229.823 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: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -2416.910962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.910962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.960793 (E_RNA) where: Base-Base interactions energy: -1672.594 where: short stacking energy: -745.412 Base-Backbone interact. energy: -4.525 local terms energy: -743.841233 where: bonds (distance) C4'-P energy: -139.481 bonds (distance) P-C4' energy: -134.573 flat angles C4'-P-C4' energy: -170.658 flat angles P-C4'-P energy: -87.369 tors. eta vs tors. theta energy: -211.760 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -2353.168652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.168652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.521695 (E_RNA) where: Base-Base interactions energy: -1640.959 where: short stacking energy: -723.846 Base-Backbone interact. energy: -2.774 local terms energy: -720.788885 where: bonds (distance) C4'-P energy: -130.433 bonds (distance) P-C4' energy: -130.469 flat angles C4'-P-C4' energy: -165.429 flat angles P-C4'-P energy: -93.573 tors. eta vs tors. theta energy: -200.885 Dist. restrs. and SS energy: 11.353 (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: 5 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -2196.050272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.050272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.733311 (E_RNA) where: Base-Base interactions energy: -1512.896 where: short stacking energy: -674.869 Base-Backbone interact. energy: -1.018 local terms energy: -689.819297 where: bonds (distance) C4'-P energy: -128.680 bonds (distance) P-C4' energy: -111.434 flat angles C4'-P-C4' energy: -163.371 flat angles P-C4'-P energy: -101.459 tors. eta vs tors. theta energy: -184.876 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: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -2191.503399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.503399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.540091 (E_RNA) where: Base-Base interactions energy: -1507.225 where: short stacking energy: -629.110 Base-Backbone interact. energy: -3.476 local terms energy: -689.839864 where: bonds (distance) C4'-P energy: -138.047 bonds (distance) P-C4' energy: -122.981 flat angles C4'-P-C4' energy: -149.138 flat angles P-C4'-P energy: -98.471 tors. eta vs tors. theta energy: -181.202 Dist. restrs. and SS energy: 9.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -2038.221710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.221710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.202380 (E_RNA) where: Base-Base interactions energy: -1455.116 where: short stacking energy: -613.552 Base-Backbone interact. energy: 3.554 local terms energy: -604.640392 where: bonds (distance) C4'-P energy: -108.906 bonds (distance) P-C4' energy: -101.977 flat angles C4'-P-C4' energy: -131.509 flat angles P-C4'-P energy: -89.092 tors. eta vs tors. theta energy: -173.158 Dist. restrs. and SS energy: 17.981 (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: 1 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -1839.139703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.139703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.451949 (E_RNA) where: Base-Base interactions energy: -1260.942 where: short stacking energy: -534.834 Base-Backbone interact. energy: -0.934 local terms energy: -594.576596 where: bonds (distance) C4'-P energy: -133.890 bonds (distance) P-C4' energy: -126.976 flat angles C4'-P-C4' energy: -114.353 flat angles P-C4'-P energy: -70.500 tors. eta vs tors. theta energy: -148.858 Dist. restrs. and SS energy: 17.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1770.338843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.338843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.783409 (E_RNA) where: Base-Base interactions energy: -1237.974 where: short stacking energy: -511.625 Base-Backbone interact. energy: 0.775 local terms energy: -557.584945 where: bonds (distance) C4'-P energy: -122.443 bonds (distance) P-C4' energy: -106.358 flat angles C4'-P-C4' energy: -116.503 flat angles P-C4'-P energy: -67.741 tors. eta vs tors. theta energy: -144.540 Dist. restrs. and SS energy: 24.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2536.835224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.835224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.869407 (E_RNA) where: Base-Base interactions energy: -1735.110 where: short stacking energy: -767.443 Base-Backbone interact. energy: -0.728 local terms energy: -805.031825 where: bonds (distance) C4'-P energy: -148.520 bonds (distance) P-C4' energy: -155.818 flat angles C4'-P-C4' energy: -157.562 flat angles P-C4'-P energy: -116.363 tors. eta vs tors. theta energy: -226.769 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -2474.570587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.570587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.473713 (E_RNA) where: Base-Base interactions energy: -1705.057 where: short stacking energy: -764.487 Base-Backbone interact. energy: -4.086 local terms energy: -769.330605 where: bonds (distance) C4'-P energy: -137.572 bonds (distance) P-C4' energy: -151.296 flat angles C4'-P-C4' energy: -158.533 flat angles P-C4'-P energy: -112.931 tors. eta vs tors. theta energy: -208.999 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: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -2374.739772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.739772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.111409 (E_RNA) where: Base-Base interactions energy: -1647.837 where: short stacking energy: -705.370 Base-Backbone interact. energy: -0.453 local terms energy: -735.821492 where: bonds (distance) C4'-P energy: -134.734 bonds (distance) P-C4' energy: -143.649 flat angles C4'-P-C4' energy: -156.880 flat angles P-C4'-P energy: -96.444 tors. eta vs tors. theta energy: -204.115 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: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -2199.399623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.399623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.530015 (E_RNA) where: Base-Base interactions energy: -1522.798 where: short stacking energy: -655.787 Base-Backbone interact. energy: -0.195 local terms energy: -682.536661 where: bonds (distance) C4'-P energy: -121.196 bonds (distance) P-C4' energy: -129.258 flat angles C4'-P-C4' energy: -140.957 flat angles P-C4'-P energy: -95.671 tors. eta vs tors. theta energy: -195.455 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -2143.475180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.475180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.902230 (E_RNA) where: Base-Base interactions energy: -1471.325 where: short stacking energy: -642.841 Base-Backbone interact. energy: -2.729 local terms energy: -680.848036 where: bonds (distance) C4'-P energy: -120.129 bonds (distance) P-C4' energy: -129.517 flat angles C4'-P-C4' energy: -147.859 flat angles P-C4'-P energy: -98.706 tors. eta vs tors. theta energy: -184.637 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: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -2049.946402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.946402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.429812 (E_RNA) where: Base-Base interactions energy: -1390.782 where: short stacking energy: -623.486 Base-Backbone interact. energy: -0.978 local terms energy: -677.670214 where: bonds (distance) C4'-P energy: -125.253 bonds (distance) P-C4' energy: -142.043 flat angles C4'-P-C4' energy: -139.083 flat angles P-C4'-P energy: -90.051 tors. eta vs tors. theta energy: -181.241 Dist. restrs. and SS energy: 19.483 (S_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: 438 Temperature: 1.285714 Total energy: -1800.287669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.287669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.450400 (E_RNA) where: Base-Base interactions energy: -1270.059 where: short stacking energy: -545.448 Base-Backbone interact. energy: 1.980 local terms energy: -549.371230 where: bonds (distance) C4'-P energy: -101.347 bonds (distance) P-C4' energy: -119.343 flat angles C4'-P-C4' energy: -111.189 flat angles P-C4'-P energy: -71.988 tors. eta vs tors. theta energy: -145.505 Dist. restrs. and SS energy: 17.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1750.499340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.499340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.086630 (E_RNA) where: Base-Base interactions energy: -1213.400 where: short stacking energy: -519.172 Base-Backbone interact. energy: -2.351 local terms energy: -564.336109 where: bonds (distance) C4'-P energy: -119.501 bonds (distance) P-C4' energy: -99.844 flat angles C4'-P-C4' energy: -114.761 flat angles P-C4'-P energy: -86.167 tors. eta vs tors. theta energy: -144.062 Dist. restrs. and SS energy: 29.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2528.244918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.244918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.159925 (E_RNA) where: Base-Base interactions energy: -1739.964 where: short stacking energy: -776.446 Base-Backbone interact. energy: -2.480 local terms energy: -789.716368 where: bonds (distance) C4'-P energy: -136.707 bonds (distance) P-C4' energy: -148.185 flat angles C4'-P-C4' energy: -176.840 flat angles P-C4'-P energy: -92.789 tors. eta vs tors. theta energy: -235.197 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: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -2436.863962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.863962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.084970 (E_RNA) where: Base-Base interactions energy: -1674.494 where: short stacking energy: -755.818 Base-Backbone interact. energy: 1.858 local terms energy: -769.449143 where: bonds (distance) C4'-P energy: -136.809 bonds (distance) P-C4' energy: -159.266 flat angles C4'-P-C4' energy: -160.837 flat angles P-C4'-P energy: -95.678 tors. eta vs tors. theta energy: -216.860 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -2357.890571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.890571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.271638 (E_RNA) where: Base-Base interactions energy: -1630.194 where: short stacking energy: -698.181 Base-Backbone interact. energy: -1.881 local terms energy: -735.196737 where: bonds (distance) C4'-P energy: -133.177 bonds (distance) P-C4' energy: -137.199 flat angles C4'-P-C4' energy: -157.381 flat angles P-C4'-P energy: -103.542 tors. eta vs tors. theta energy: -203.897 Dist. restrs. and SS energy: 9.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -2232.963343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.963343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.645320 (E_RNA) where: Base-Base interactions energy: -1546.494 where: short stacking energy: -671.968 Base-Backbone interact. energy: 5.849 local terms energy: -702.000176 where: bonds (distance) C4'-P energy: -138.615 bonds (distance) P-C4' energy: -126.408 flat angles C4'-P-C4' energy: -151.465 flat angles P-C4'-P energy: -94.346 tors. eta vs tors. theta energy: -191.167 Dist. restrs. and SS energy: 9.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -2103.619406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.619406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.265385 (E_RNA) where: Base-Base interactions energy: -1470.936 where: short stacking energy: -620.436 Base-Backbone interact. energy: -2.160 local terms energy: -639.169366 where: bonds (distance) C4'-P energy: -111.979 bonds (distance) P-C4' energy: -134.248 flat angles C4'-P-C4' energy: -126.467 flat angles P-C4'-P energy: -100.381 tors. eta vs tors. theta energy: -166.094 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -1998.038644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.038644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.713762 (E_RNA) where: Base-Base interactions energy: -1399.638 where: short stacking energy: -600.521 Base-Backbone interact. energy: -2.284 local terms energy: -608.791569 where: bonds (distance) C4'-P energy: -129.318 bonds (distance) P-C4' energy: -103.408 flat angles C4'-P-C4' energy: -136.676 flat angles P-C4'-P energy: -70.715 tors. eta vs tors. theta energy: -168.674 Dist. restrs. and SS energy: 12.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -1791.653640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.653640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.304704 (E_RNA) where: Base-Base interactions energy: -1264.214 where: short stacking energy: -535.692 Base-Backbone interact. energy: 0.321 local terms energy: -543.411028 where: bonds (distance) C4'-P energy: -110.882 bonds (distance) P-C4' energy: -106.095 flat angles C4'-P-C4' energy: -118.489 flat angles P-C4'-P energy: -72.017 tors. eta vs tors. theta energy: -135.929 Dist. restrs. and SS energy: 15.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1777.109345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.109345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.198677 (E_RNA) where: Base-Base interactions energy: -1267.903 where: short stacking energy: -545.456 Base-Backbone interact. energy: -1.088 local terms energy: -526.208015 where: bonds (distance) C4'-P energy: -83.914 bonds (distance) P-C4' energy: -109.104 flat angles C4'-P-C4' energy: -134.733 flat angles P-C4'-P energy: -60.849 tors. eta vs tors. theta energy: -137.608 Dist. restrs. and SS energy: 18.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2527.473248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.473248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.481639 (E_RNA) where: Base-Base interactions energy: -1759.065 where: short stacking energy: -791.489 Base-Backbone interact. energy: -0.617 local terms energy: -772.800376 where: bonds (distance) C4'-P energy: -125.202 bonds (distance) P-C4' energy: -138.232 flat angles C4'-P-C4' energy: -178.835 flat angles P-C4'-P energy: -99.862 tors. eta vs tors. theta energy: -230.669 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -2423.636558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.636558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.017994 (E_RNA) where: Base-Base interactions energy: -1642.119 where: short stacking energy: -734.732 Base-Backbone interact. energy: -2.575 local terms energy: -783.324293 where: bonds (distance) C4'-P energy: -159.032 bonds (distance) P-C4' energy: -142.390 flat angles C4'-P-C4' energy: -166.743 flat angles P-C4'-P energy: -98.184 tors. eta vs tors. theta energy: -216.976 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: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -2400.733753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.733753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.740400 (E_RNA) where: Base-Base interactions energy: -1662.472 where: short stacking energy: -726.116 Base-Backbone interact. energy: -1.223 local terms energy: -747.045871 where: bonds (distance) C4'-P energy: -130.954 bonds (distance) P-C4' energy: -154.277 flat angles C4'-P-C4' energy: -160.316 flat angles P-C4'-P energy: -98.175 tors. eta vs tors. theta energy: -203.323 Dist. restrs. and SS energy: 10.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -2217.436589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.436589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.557931 (E_RNA) where: Base-Base interactions energy: -1560.155 where: short stacking energy: -682.102 Base-Backbone interact. energy: -2.075 local terms energy: -666.327327 where: bonds (distance) C4'-P energy: -119.652 bonds (distance) P-C4' energy: -117.844 flat angles C4'-P-C4' energy: -144.441 flat angles P-C4'-P energy: -91.415 tors. eta vs tors. theta energy: -192.975 Dist. restrs. and SS energy: 11.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -2102.899492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.899492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.406649 (E_RNA) where: Base-Base interactions energy: -1479.296 where: short stacking energy: -624.187 Base-Backbone interact. energy: -4.022 local terms energy: -632.088848 where: bonds (distance) C4'-P energy: -99.736 bonds (distance) P-C4' energy: -118.836 flat angles C4'-P-C4' energy: -140.887 flat angles P-C4'-P energy: -88.061 tors. eta vs tors. theta energy: -184.569 Dist. restrs. and SS energy: 12.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -2058.445589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.445589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.209314 (E_RNA) where: Base-Base interactions energy: -1439.347 where: short stacking energy: -629.797 Base-Backbone interact. energy: 1.154 local terms energy: -629.016757 where: bonds (distance) C4'-P energy: -108.526 bonds (distance) P-C4' energy: -102.604 flat angles C4'-P-C4' energy: -146.039 flat angles P-C4'-P energy: -93.850 tors. eta vs tors. theta energy: -177.998 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -1832.504141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.504141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.092164 (E_RNA) where: Base-Base interactions energy: -1308.593 where: short stacking energy: -550.790 Base-Backbone interact. energy: -2.960 local terms energy: -536.538942 where: bonds (distance) C4'-P energy: -113.770 bonds (distance) P-C4' energy: -126.063 flat angles C4'-P-C4' energy: -106.413 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -148.709 Dist. restrs. and SS energy: 15.588 (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: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1785.905158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.905158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.984022 (E_RNA) where: Base-Base interactions energy: -1251.190 where: short stacking energy: -530.847 Base-Backbone interact. energy: -2.612 local terms energy: -559.181764 where: bonds (distance) C4'-P energy: -127.763 bonds (distance) P-C4' energy: -111.317 flat angles C4'-P-C4' energy: -109.983 flat angles P-C4'-P energy: -70.388 tors. eta vs tors. theta energy: -139.730 Dist. restrs. and SS energy: 27.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2499.071682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.071682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.135768 (E_RNA) where: Base-Base interactions energy: -1728.185 where: short stacking energy: -751.856 Base-Backbone interact. energy: -3.818 local terms energy: -771.133197 where: bonds (distance) C4'-P energy: -121.330 bonds (distance) P-C4' energy: -153.206 flat angles C4'-P-C4' energy: -169.493 flat angles P-C4'-P energy: -115.537 tors. eta vs tors. theta energy: -211.568 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -2440.274550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.274550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.345081 (E_RNA) where: Base-Base interactions energy: -1687.944 where: short stacking energy: -761.912 Base-Backbone interact. energy: -2.176 local terms energy: -757.225135 where: bonds (distance) C4'-P energy: -142.328 bonds (distance) P-C4' energy: -133.394 flat angles C4'-P-C4' energy: -168.341 flat angles P-C4'-P energy: -95.848 tors. eta vs tors. theta energy: -217.314 Dist. restrs. and SS energy: 7.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -2382.553882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.553882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.986213 (E_RNA) where: Base-Base interactions energy: -1650.279 where: short stacking energy: -719.446 Base-Backbone interact. energy: 1.851 local terms energy: -743.558209 where: bonds (distance) C4'-P energy: -138.925 bonds (distance) P-C4' energy: -120.572 flat angles C4'-P-C4' energy: -173.852 flat angles P-C4'-P energy: -95.855 tors. eta vs tors. theta energy: -214.355 Dist. restrs. and SS energy: 9.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -2174.249438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.249438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.699431 (E_RNA) where: Base-Base interactions energy: -1484.993 where: short stacking energy: -645.458 Base-Backbone interact. energy: 1.479 local terms energy: -698.185076 where: bonds (distance) C4'-P energy: -141.274 bonds (distance) P-C4' energy: -136.054 flat angles C4'-P-C4' energy: -145.372 flat angles P-C4'-P energy: -94.031 tors. eta vs tors. theta energy: -181.455 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -2113.668032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.668032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.445133 (E_RNA) where: Base-Base interactions energy: -1452.081 where: short stacking energy: -639.863 Base-Backbone interact. energy: 4.620 local terms energy: -676.983918 where: bonds (distance) C4'-P energy: -129.667 bonds (distance) P-C4' energy: -122.508 flat angles C4'-P-C4' energy: -155.203 flat angles P-C4'-P energy: -100.283 tors. eta vs tors. theta energy: -169.323 Dist. restrs. and SS energy: 10.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -2018.114622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.114622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.776474 (E_RNA) where: Base-Base interactions energy: -1413.587 where: short stacking energy: -601.648 Base-Backbone interact. energy: 1.834 local terms energy: -628.022821 where: bonds (distance) C4'-P energy: -122.930 bonds (distance) P-C4' energy: -113.072 flat angles C4'-P-C4' energy: -149.309 flat angles P-C4'-P energy: -80.573 tors. eta vs tors. theta energy: -162.139 Dist. restrs. and SS energy: 21.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -1911.724197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.724197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.736797 (E_RNA) where: Base-Base interactions energy: -1334.295 where: short stacking energy: -560.312 Base-Backbone interact. energy: 0.579 local terms energy: -591.020328 where: bonds (distance) C4'-P energy: -111.772 bonds (distance) P-C4' energy: -126.117 flat angles C4'-P-C4' energy: -121.930 flat angles P-C4'-P energy: -83.185 tors. eta vs tors. theta energy: -148.015 Dist. restrs. and SS energy: 13.013 (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: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1802.116884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.116884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.633901 (E_RNA) where: Base-Base interactions energy: -1287.559 where: short stacking energy: -540.437 Base-Backbone interact. energy: -1.929 local terms energy: -543.146029 where: bonds (distance) C4'-P energy: -90.869 bonds (distance) P-C4' energy: -106.108 flat angles C4'-P-C4' energy: -136.672 flat angles P-C4'-P energy: -76.279 tors. eta vs tors. theta energy: -133.218 Dist. restrs. and SS energy: 30.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2545.866040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.866040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.499800 (E_RNA) where: Base-Base interactions energy: -1745.122 where: short stacking energy: -773.823 Base-Backbone interact. energy: -0.551 local terms energy: -804.826856 where: bonds (distance) C4'-P energy: -139.254 bonds (distance) P-C4' energy: -150.979 flat angles C4'-P-C4' energy: -174.317 flat angles P-C4'-P energy: -119.057 tors. eta vs tors. theta energy: -221.221 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: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -2443.097740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.097740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.291692 (E_RNA) where: Base-Base interactions energy: -1679.467 where: short stacking energy: -710.814 Base-Backbone interact. energy: -0.597 local terms energy: -772.227881 where: bonds (distance) C4'-P energy: -141.511 bonds (distance) P-C4' energy: -148.073 flat angles C4'-P-C4' energy: -166.611 flat angles P-C4'-P energy: -111.293 tors. eta vs tors. theta energy: -204.740 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -2363.360982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.360982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.373804 (E_RNA) where: Base-Base interactions energy: -1605.031 where: short stacking energy: -695.665 Base-Backbone interact. energy: -2.145 local terms energy: -767.198341 where: bonds (distance) C4'-P energy: -138.709 bonds (distance) P-C4' energy: -151.540 flat angles C4'-P-C4' energy: -169.119 flat angles P-C4'-P energy: -104.683 tors. eta vs tors. theta energy: -203.147 Dist. restrs. and SS energy: 11.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -2208.587281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.587281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.082468 (E_RNA) where: Base-Base interactions energy: -1545.256 where: short stacking energy: -649.072 Base-Backbone interact. energy: -1.593 local terms energy: -669.233173 where: bonds (distance) C4'-P energy: -127.601 bonds (distance) P-C4' energy: -133.900 flat angles C4'-P-C4' energy: -140.065 flat angles P-C4'-P energy: -86.125 tors. eta vs tors. theta energy: -181.542 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -2146.364910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.364910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.628600 (E_RNA) where: Base-Base interactions energy: -1490.651 where: short stacking energy: -657.630 Base-Backbone interact. energy: 1.610 local terms energy: -673.587864 where: bonds (distance) C4'-P energy: -124.187 bonds (distance) P-C4' energy: -133.377 flat angles C4'-P-C4' energy: -149.695 flat angles P-C4'-P energy: -79.314 tors. eta vs tors. theta energy: -187.014 Dist. restrs. and SS energy: 16.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -2010.529265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.529265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.830581 (E_RNA) where: Base-Base interactions energy: -1439.721 where: short stacking energy: -598.023 Base-Backbone interact. energy: -1.365 local terms energy: -580.744669 where: bonds (distance) C4'-P energy: -115.064 bonds (distance) P-C4' energy: -110.949 flat angles C4'-P-C4' energy: -128.960 flat angles P-C4'-P energy: -74.558 tors. eta vs tors. theta energy: -151.214 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: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -1886.563025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.563025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.604323 (E_RNA) where: Base-Base interactions energy: -1339.825 where: short stacking energy: -552.156 Base-Backbone interact. energy: 1.017 local terms energy: -560.796256 where: bonds (distance) C4'-P energy: -96.931 bonds (distance) P-C4' energy: -121.107 flat angles C4'-P-C4' energy: -125.942 flat angles P-C4'-P energy: -75.798 tors. eta vs tors. theta energy: -141.018 Dist. restrs. and SS energy: 13.041 (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: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1782.872887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.872887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.429111 (E_RNA) where: Base-Base interactions energy: -1222.136 where: short stacking energy: -529.938 Base-Backbone interact. energy: -3.468 local terms energy: -580.825445 where: bonds (distance) C4'-P energy: -100.708 bonds (distance) P-C4' energy: -132.559 flat angles C4'-P-C4' energy: -127.117 flat angles P-C4'-P energy: -71.788 tors. eta vs tors. theta energy: -148.653 Dist. restrs. and SS energy: 23.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2517.760623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.760623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.453289 (E_RNA) where: Base-Base interactions energy: -1739.289 where: short stacking energy: -762.753 Base-Backbone interact. energy: -1.363 local terms energy: -781.801653 where: bonds (distance) C4'-P energy: -156.487 bonds (distance) P-C4' energy: -140.573 flat angles C4'-P-C4' energy: -162.107 flat angles P-C4'-P energy: -92.628 tors. eta vs tors. theta energy: -230.007 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -2413.971686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.971686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.593089 (E_RNA) where: Base-Base interactions energy: -1654.512 where: short stacking energy: -726.288 Base-Backbone interact. energy: -2.096 local terms energy: -766.985561 where: bonds (distance) C4'-P energy: -144.905 bonds (distance) P-C4' energy: -158.811 flat angles C4'-P-C4' energy: -158.849 flat angles P-C4'-P energy: -108.600 tors. eta vs tors. theta energy: -195.820 Dist. restrs. and SS energy: 9.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -2324.328342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.328342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.024582 (E_RNA) where: Base-Base interactions energy: -1632.955 where: short stacking energy: -695.636 Base-Backbone interact. energy: -1.639 local terms energy: -702.430591 where: bonds (distance) C4'-P energy: -130.636 bonds (distance) P-C4' energy: -137.525 flat angles C4'-P-C4' energy: -149.666 flat angles P-C4'-P energy: -87.379 tors. eta vs tors. theta energy: -197.225 Dist. restrs. and SS energy: 12.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -2197.710775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.710775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.751423 (E_RNA) where: Base-Base interactions energy: -1500.251 where: short stacking energy: -642.675 Base-Backbone interact. energy: -4.790 local terms energy: -698.710705 where: bonds (distance) C4'-P energy: -127.296 bonds (distance) P-C4' energy: -140.962 flat angles C4'-P-C4' energy: -152.156 flat angles P-C4'-P energy: -91.918 tors. eta vs tors. theta energy: -186.379 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -2162.541983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.541983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.884512 (E_RNA) where: Base-Base interactions energy: -1471.512 where: short stacking energy: -637.832 Base-Backbone interact. energy: -2.775 local terms energy: -703.597581 where: bonds (distance) C4'-P energy: -144.559 bonds (distance) P-C4' energy: -140.761 flat angles C4'-P-C4' energy: -145.261 flat angles P-C4'-P energy: -94.206 tors. eta vs tors. theta energy: -178.810 Dist. restrs. and SS energy: 15.343 (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: 3 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -2053.740051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.740051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.409433 (E_RNA) where: Base-Base interactions energy: -1414.374 where: short stacking energy: -602.468 Base-Backbone interact. energy: -1.420 local terms energy: -647.615633 where: bonds (distance) C4'-P energy: -112.141 bonds (distance) P-C4' energy: -127.482 flat angles C4'-P-C4' energy: -148.307 flat angles P-C4'-P energy: -93.172 tors. eta vs tors. theta energy: -166.515 Dist. restrs. and SS energy: 9.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -1862.026034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.026034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.408977 (E_RNA) where: Base-Base interactions energy: -1315.572 where: short stacking energy: -544.516 Base-Backbone interact. energy: -0.016 local terms energy: -568.820680 where: bonds (distance) C4'-P energy: -107.398 bonds (distance) P-C4' energy: -138.181 flat angles C4'-P-C4' energy: -117.792 flat angles P-C4'-P energy: -67.274 tors. eta vs tors. theta energy: -138.176 Dist. restrs. and SS energy: 22.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1819.485879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.485879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.200015 (E_RNA) where: Base-Base interactions energy: -1270.919 where: short stacking energy: -535.962 Base-Backbone interact. energy: 0.935 local terms energy: -573.216096 where: bonds (distance) C4'-P energy: -97.237 bonds (distance) P-C4' energy: -115.242 flat angles C4'-P-C4' energy: -149.084 flat angles P-C4'-P energy: -64.559 tors. eta vs tors. theta energy: -147.094 Dist. restrs. and SS energy: 23.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2540.283488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.283488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.304478 (E_RNA) where: Base-Base interactions energy: -1762.751 where: short stacking energy: -781.444 Base-Backbone interact. energy: -2.159 local terms energy: -779.395201 where: bonds (distance) C4'-P energy: -134.222 bonds (distance) P-C4' energy: -130.615 flat angles C4'-P-C4' energy: -169.456 flat angles P-C4'-P energy: -113.915 tors. eta vs tors. theta energy: -231.186 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -2433.121325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.121325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.364234 (E_RNA) where: Base-Base interactions energy: -1665.682 where: short stacking energy: -740.901 Base-Backbone interact. energy: -1.788 local terms energy: -776.894253 where: bonds (distance) C4'-P energy: -149.582 bonds (distance) P-C4' energy: -155.307 flat angles C4'-P-C4' energy: -161.984 flat angles P-C4'-P energy: -102.476 tors. eta vs tors. theta energy: -207.545 Dist. restrs. and SS energy: 11.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -2331.973262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.973262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.680099 (E_RNA) where: Base-Base interactions energy: -1600.763 where: short stacking energy: -695.576 Base-Backbone interact. energy: -6.199 local terms energy: -735.717912 where: bonds (distance) C4'-P energy: -141.457 bonds (distance) P-C4' energy: -126.761 flat angles C4'-P-C4' energy: -169.890 flat angles P-C4'-P energy: -98.602 tors. eta vs tors. theta energy: -199.009 Dist. restrs. and SS energy: 10.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -2232.459796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.459796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.947127 (E_RNA) where: Base-Base interactions energy: -1528.299 where: short stacking energy: -664.881 Base-Backbone interact. energy: -2.773 local terms energy: -708.874454 where: bonds (distance) C4'-P energy: -133.856 bonds (distance) P-C4' energy: -142.372 flat angles C4'-P-C4' energy: -156.277 flat angles P-C4'-P energy: -89.373 tors. eta vs tors. theta energy: -186.997 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -2120.325288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.325288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.299076 (E_RNA) where: Base-Base interactions energy: -1471.283 where: short stacking energy: -610.531 Base-Backbone interact. energy: -1.590 local terms energy: -658.426082 where: bonds (distance) C4'-P energy: -117.126 bonds (distance) P-C4' energy: -130.248 flat angles C4'-P-C4' energy: -150.698 flat angles P-C4'-P energy: -80.007 tors. eta vs tors. theta energy: -180.347 Dist. restrs. and SS energy: 10.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -2065.649666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.649666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.715538 (E_RNA) where: Base-Base interactions energy: -1431.639 where: short stacking energy: -586.562 Base-Backbone interact. energy: -2.728 local terms energy: -641.347888 where: bonds (distance) C4'-P energy: -124.037 bonds (distance) P-C4' energy: -133.089 flat angles C4'-P-C4' energy: -145.116 flat angles P-C4'-P energy: -79.495 tors. eta vs tors. theta energy: -159.611 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -1834.272855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.272855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.868508 (E_RNA) where: Base-Base interactions energy: -1302.660 where: short stacking energy: -554.733 Base-Backbone interact. energy: -3.041 local terms energy: -551.167399 where: bonds (distance) C4'-P energy: -94.232 bonds (distance) P-C4' energy: -125.197 flat angles C4'-P-C4' energy: -133.140 flat angles P-C4'-P energy: -51.749 tors. eta vs tors. theta energy: -146.850 Dist. restrs. and SS energy: 22.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1800.234539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.234539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.129117 (E_RNA) where: Base-Base interactions energy: -1250.885 where: short stacking energy: -515.818 Base-Backbone interact. energy: -2.540 local terms energy: -563.703806 where: bonds (distance) C4'-P energy: -127.056 bonds (distance) P-C4' energy: -99.662 flat angles C4'-P-C4' energy: -113.894 flat angles P-C4'-P energy: -75.525 tors. eta vs tors. theta energy: -147.567 Dist. restrs. and SS energy: 16.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2531.829755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.829755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.374409 (E_RNA) where: Base-Base interactions energy: -1737.888 where: short stacking energy: -765.034 Base-Backbone interact. energy: -2.557 local terms energy: -795.928993 where: bonds (distance) C4'-P energy: -147.404 bonds (distance) P-C4' energy: -137.766 flat angles C4'-P-C4' energy: -175.005 flat angles P-C4'-P energy: -111.392 tors. eta vs tors. theta energy: -224.362 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -2412.120795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.120795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.529857 (E_RNA) where: Base-Base interactions energy: -1680.911 where: short stacking energy: -723.478 Base-Backbone interact. energy: 0.237 local terms energy: -737.855691 where: bonds (distance) C4'-P energy: -142.301 bonds (distance) P-C4' energy: -138.596 flat angles C4'-P-C4' energy: -156.046 flat angles P-C4'-P energy: -102.701 tors. eta vs tors. theta energy: -198.211 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -2353.757231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.757231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.564772 (E_RNA) where: Base-Base interactions energy: -1623.558 where: short stacking energy: -708.645 Base-Backbone interact. energy: -0.305 local terms energy: -738.702215 where: bonds (distance) C4'-P energy: -135.022 bonds (distance) P-C4' energy: -143.684 flat angles C4'-P-C4' energy: -151.541 flat angles P-C4'-P energy: -103.853 tors. eta vs tors. theta energy: -204.602 Dist. restrs. and SS energy: 8.808 (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: 5 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -2239.887635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.887635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.969370 (E_RNA) where: Base-Base interactions energy: -1566.343 where: short stacking energy: -673.771 Base-Backbone interact. energy: -0.816 local terms energy: -681.810266 where: bonds (distance) C4'-P energy: -125.769 bonds (distance) P-C4' energy: -115.609 flat angles C4'-P-C4' energy: -146.244 flat angles P-C4'-P energy: -98.644 tors. eta vs tors. theta energy: -195.544 Dist. restrs. and SS energy: 9.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -2156.767582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.767582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.136871 (E_RNA) where: Base-Base interactions energy: -1508.639 where: short stacking energy: -646.694 Base-Backbone interact. energy: -1.790 local terms energy: -660.707748 where: bonds (distance) C4'-P energy: -122.820 bonds (distance) P-C4' energy: -115.224 flat angles C4'-P-C4' energy: -132.930 flat angles P-C4'-P energy: -92.108 tors. eta vs tors. theta energy: -197.626 Dist. restrs. and SS energy: 14.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -2104.726672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.726672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.191488 (E_RNA) where: Base-Base interactions energy: -1481.142 where: short stacking energy: -626.280 Base-Backbone interact. energy: -1.907 local terms energy: -632.142427 where: bonds (distance) C4'-P energy: -111.499 bonds (distance) P-C4' energy: -132.866 flat angles C4'-P-C4' energy: -123.892 flat angles P-C4'-P energy: -98.561 tors. eta vs tors. theta energy: -165.324 Dist. restrs. and SS energy: 10.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -1859.870724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.870724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.719382 (E_RNA) where: Base-Base interactions energy: -1254.754 where: short stacking energy: -540.323 Base-Backbone interact. energy: -4.030 local terms energy: -627.934904 where: bonds (distance) C4'-P energy: -114.081 bonds (distance) P-C4' energy: -138.944 flat angles C4'-P-C4' energy: -138.442 flat angles P-C4'-P energy: -78.059 tors. eta vs tors. theta energy: -158.409 Dist. restrs. and SS energy: 26.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1761.775579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.775579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.920288 (E_RNA) where: Base-Base interactions energy: -1237.580 where: short stacking energy: -537.181 Base-Backbone interact. energy: 2.885 local terms energy: -546.224617 where: bonds (distance) C4'-P energy: -106.423 bonds (distance) P-C4' energy: -123.585 flat angles C4'-P-C4' energy: -112.720 flat angles P-C4'-P energy: -69.460 tors. eta vs tors. theta energy: -134.038 Dist. restrs. and SS energy: 19.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2532.982749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.982749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.038821 (E_RNA) where: Base-Base interactions energy: -1736.255 where: short stacking energy: -771.771 Base-Backbone interact. energy: -3.345 local terms energy: -798.439172 where: bonds (distance) C4'-P energy: -147.216 bonds (distance) P-C4' energy: -145.716 flat angles C4'-P-C4' energy: -171.232 flat angles P-C4'-P energy: -114.006 tors. eta vs tors. theta energy: -220.269 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -2410.041879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.041879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.297407 (E_RNA) where: Base-Base interactions energy: -1653.348 where: short stacking energy: -726.940 Base-Backbone interact. energy: 1.281 local terms energy: -762.229890 where: bonds (distance) C4'-P energy: -154.893 bonds (distance) P-C4' energy: -134.008 flat angles C4'-P-C4' energy: -152.607 flat angles P-C4'-P energy: -117.381 tors. eta vs tors. theta energy: -203.339 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -2323.526564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.526564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.509370 (E_RNA) where: Base-Base interactions energy: -1599.309 where: short stacking energy: -702.821 Base-Backbone interact. energy: -2.276 local terms energy: -734.924453 where: bonds (distance) C4'-P energy: -136.047 bonds (distance) P-C4' energy: -129.743 flat angles C4'-P-C4' energy: -159.229 flat angles P-C4'-P energy: -110.707 tors. eta vs tors. theta energy: -199.200 Dist. restrs. and SS energy: 12.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -2197.994138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.994138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.572971 (E_RNA) where: Base-Base interactions energy: -1522.520 where: short stacking energy: -645.412 Base-Backbone interact. energy: -3.361 local terms energy: -680.692480 where: bonds (distance) C4'-P energy: -113.206 bonds (distance) P-C4' energy: -126.075 flat angles C4'-P-C4' energy: -148.397 flat angles P-C4'-P energy: -98.506 tors. eta vs tors. theta energy: -194.509 Dist. restrs. and SS energy: 8.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -2186.557966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.557966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.733047 (E_RNA) where: Base-Base interactions energy: -1511.884 where: short stacking energy: -651.403 Base-Backbone interact. energy: -2.343 local terms energy: -684.506757 where: bonds (distance) C4'-P energy: -120.137 bonds (distance) P-C4' energy: -122.764 flat angles C4'-P-C4' energy: -143.417 flat angles P-C4'-P energy: -99.273 tors. eta vs tors. theta energy: -198.916 Dist. restrs. and SS energy: 12.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -2093.957159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.957159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.862177 (E_RNA) where: Base-Base interactions energy: -1482.410 where: short stacking energy: -627.420 Base-Backbone interact. energy: -1.758 local terms energy: -617.693940 where: bonds (distance) C4'-P energy: -121.644 bonds (distance) P-C4' energy: -106.181 flat angles C4'-P-C4' energy: -131.971 flat angles P-C4'-P energy: -86.925 tors. eta vs tors. theta energy: -170.973 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -1902.256225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.256225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.368346 (E_RNA) where: Base-Base interactions energy: -1304.459 where: short stacking energy: -552.978 Base-Backbone interact. energy: 0.985 local terms energy: -619.894568 where: bonds (distance) C4'-P energy: -115.509 bonds (distance) P-C4' energy: -122.216 flat angles C4'-P-C4' energy: -140.209 flat angles P-C4'-P energy: -87.591 tors. eta vs tors. theta energy: -154.369 Dist. restrs. and SS energy: 21.112 (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: 446 Temperature: 1.350000 Total energy: -1777.204187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.204187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.678782 (E_RNA) where: Base-Base interactions energy: -1267.446 where: short stacking energy: -540.285 Base-Backbone interact. energy: 1.017 local terms energy: -531.249850 where: bonds (distance) C4'-P energy: -103.308 bonds (distance) P-C4' energy: -97.339 flat angles C4'-P-C4' energy: -128.862 flat angles P-C4'-P energy: -65.436 tors. eta vs tors. theta energy: -136.305 Dist. restrs. and SS energy: 20.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2551.310434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.310434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.926249 (E_RNA) where: Base-Base interactions energy: -1755.584 where: short stacking energy: -786.838 Base-Backbone interact. energy: -1.304 local terms energy: -799.038445 where: bonds (distance) C4'-P energy: -137.998 bonds (distance) P-C4' energy: -159.280 flat angles C4'-P-C4' energy: -153.311 flat angles P-C4'-P energy: -121.734 tors. eta vs tors. theta energy: -226.716 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: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -2410.595029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.595029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.225718 (E_RNA) where: Base-Base interactions energy: -1660.574 where: short stacking energy: -738.605 Base-Backbone interact. energy: -3.592 local terms energy: -752.059263 where: bonds (distance) C4'-P energy: -143.578 bonds (distance) P-C4' energy: -131.775 flat angles C4'-P-C4' energy: -164.915 flat angles P-C4'-P energy: -107.563 tors. eta vs tors. theta energy: -204.228 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -2368.444125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.444125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.015863 (E_RNA) where: Base-Base interactions energy: -1627.735 where: short stacking energy: -728.499 Base-Backbone interact. energy: -3.239 local terms energy: -746.041290 where: bonds (distance) C4'-P energy: -143.803 bonds (distance) P-C4' energy: -134.370 flat angles C4'-P-C4' energy: -167.867 flat angles P-C4'-P energy: -92.885 tors. eta vs tors. theta energy: -207.116 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -2193.773251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.773251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.825002 (E_RNA) where: Base-Base interactions energy: -1499.133 where: short stacking energy: -645.399 Base-Backbone interact. energy: -3.040 local terms energy: -698.651716 where: bonds (distance) C4'-P energy: -116.579 bonds (distance) P-C4' energy: -149.847 flat angles C4'-P-C4' energy: -157.060 flat angles P-C4'-P energy: -100.133 tors. eta vs tors. theta energy: -175.033 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -2183.214598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.214598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.588208 (E_RNA) where: Base-Base interactions energy: -1521.189 where: short stacking energy: -673.563 Base-Backbone interact. energy: -3.200 local terms energy: -670.199105 where: bonds (distance) C4'-P energy: -117.687 bonds (distance) P-C4' energy: -128.207 flat angles C4'-P-C4' energy: -143.147 flat angles P-C4'-P energy: -82.160 tors. eta vs tors. theta energy: -198.998 Dist. restrs. and SS energy: 11.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -2058.404565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.404565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.180994 (E_RNA) where: Base-Base interactions energy: -1428.151 where: short stacking energy: -616.830 Base-Backbone interact. energy: -5.422 local terms energy: -631.607854 where: bonds (distance) C4'-P energy: -133.902 bonds (distance) P-C4' energy: -115.540 flat angles C4'-P-C4' energy: -133.292 flat angles P-C4'-P energy: -87.481 tors. eta vs tors. theta energy: -161.393 Dist. restrs. and SS energy: 6.776 (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: 8 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -1877.023294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.023294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.058587 (E_RNA) where: Base-Base interactions energy: -1284.035 where: short stacking energy: -551.471 Base-Backbone interact. energy: -0.755 local terms energy: -614.268607 where: bonds (distance) C4'-P energy: -142.314 bonds (distance) P-C4' energy: -102.792 flat angles C4'-P-C4' energy: -137.352 flat angles P-C4'-P energy: -88.157 tors. eta vs tors. theta energy: -143.653 Dist. restrs. and SS energy: 22.035 (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: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1760.270277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.270277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.890419 (E_RNA) where: Base-Base interactions energy: -1212.011 where: short stacking energy: -526.384 Base-Backbone interact. energy: -0.648 local terms energy: -571.231461 where: bonds (distance) C4'-P energy: -121.656 bonds (distance) P-C4' energy: -114.743 flat angles C4'-P-C4' energy: -127.138 flat angles P-C4'-P energy: -70.734 tors. eta vs tors. theta energy: -136.961 Dist. restrs. and SS energy: 23.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2540.009321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.009321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.272338 (E_RNA) where: Base-Base interactions energy: -1744.836 where: short stacking energy: -772.513 Base-Backbone interact. energy: -3.015 local terms energy: -798.421542 where: bonds (distance) C4'-P energy: -148.697 bonds (distance) P-C4' energy: -156.923 flat angles C4'-P-C4' energy: -166.968 flat angles P-C4'-P energy: -104.669 tors. eta vs tors. theta energy: -221.164 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -2418.951751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.951751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.399304 (E_RNA) where: Base-Base interactions energy: -1663.447 where: short stacking energy: -733.624 Base-Backbone interact. energy: -4.972 local terms energy: -754.980783 where: bonds (distance) C4'-P energy: -127.077 bonds (distance) P-C4' energy: -157.180 flat angles C4'-P-C4' energy: -154.554 flat angles P-C4'-P energy: -109.909 tors. eta vs tors. theta energy: -206.260 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: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -2357.914835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.914835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.420127 (E_RNA) where: Base-Base interactions energy: -1630.621 where: short stacking energy: -705.716 Base-Backbone interact. energy: -1.814 local terms energy: -734.985295 where: bonds (distance) C4'-P energy: -144.769 bonds (distance) P-C4' energy: -141.771 flat angles C4'-P-C4' energy: -145.612 flat angles P-C4'-P energy: -96.867 tors. eta vs tors. theta energy: -205.966 Dist. restrs. and SS energy: 9.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -2204.515051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.515051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.357281 (E_RNA) where: Base-Base interactions energy: -1557.168 where: short stacking energy: -658.492 Base-Backbone interact. energy: 1.118 local terms energy: -652.307175 where: bonds (distance) C4'-P energy: -120.079 bonds (distance) P-C4' energy: -119.101 flat angles C4'-P-C4' energy: -153.595 flat angles P-C4'-P energy: -83.776 tors. eta vs tors. theta energy: -175.755 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: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -2151.428615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.428615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.361138 (E_RNA) where: Base-Base interactions energy: -1492.524 where: short stacking energy: -619.292 Base-Backbone interact. energy: -1.238 local terms energy: -667.598866 where: bonds (distance) C4'-P energy: -128.805 bonds (distance) P-C4' energy: -147.037 flat angles C4'-P-C4' energy: -135.754 flat angles P-C4'-P energy: -78.567 tors. eta vs tors. theta energy: -177.436 Dist. restrs. and SS energy: 9.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -2079.848217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.848217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.177423 (E_RNA) where: Base-Base interactions energy: -1475.605 where: short stacking energy: -639.497 Base-Backbone interact. energy: 1.086 local terms energy: -612.658037 where: bonds (distance) C4'-P energy: -124.692 bonds (distance) P-C4' energy: -115.727 flat angles C4'-P-C4' energy: -135.675 flat angles P-C4'-P energy: -71.659 tors. eta vs tors. theta energy: -164.906 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -1916.203995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.203995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.082013 (E_RNA) where: Base-Base interactions energy: -1335.584 where: short stacking energy: -539.559 Base-Backbone interact. energy: -3.121 local terms energy: -593.376530 where: bonds (distance) C4'-P energy: -126.237 bonds (distance) P-C4' energy: -125.204 flat angles C4'-P-C4' energy: -127.400 flat angles P-C4'-P energy: -66.521 tors. eta vs tors. theta energy: -148.015 Dist. restrs. and SS energy: 15.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1726.690387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.690387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.406146 (E_RNA) where: Base-Base interactions energy: -1207.625 where: short stacking energy: -505.991 Base-Backbone interact. energy: -2.083 local terms energy: -540.697309 where: bonds (distance) C4'-P energy: -128.043 bonds (distance) P-C4' energy: -101.830 flat angles C4'-P-C4' energy: -112.776 flat angles P-C4'-P energy: -78.657 tors. eta vs tors. theta energy: -119.392 Dist. restrs. and SS energy: 23.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2535.051526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.051526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.461699 (E_RNA) where: Base-Base interactions energy: -1746.393 where: short stacking energy: -802.380 Base-Backbone interact. energy: -1.936 local terms energy: -794.132381 where: bonds (distance) C4'-P energy: -140.112 bonds (distance) P-C4' energy: -141.724 flat angles C4'-P-C4' energy: -172.231 flat angles P-C4'-P energy: -106.411 tors. eta vs tors. theta energy: -233.655 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -2437.985097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.985097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.904382 (E_RNA) where: Base-Base interactions energy: -1677.987 where: short stacking energy: -742.723 Base-Backbone interact. energy: -2.923 local terms energy: -760.993644 where: bonds (distance) C4'-P energy: -145.644 bonds (distance) P-C4' energy: -143.285 flat angles C4'-P-C4' energy: -148.084 flat angles P-C4'-P energy: -106.234 tors. eta vs tors. theta energy: -217.746 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -2378.108636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.108636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.782741 (E_RNA) where: Base-Base interactions energy: -1642.162 where: short stacking energy: -731.957 Base-Backbone interact. energy: 0.615 local terms energy: -749.235206 where: bonds (distance) C4'-P energy: -129.256 bonds (distance) P-C4' energy: -151.359 flat angles C4'-P-C4' energy: -155.651 flat angles P-C4'-P energy: -102.602 tors. eta vs tors. theta energy: -210.366 Dist. restrs. and SS energy: 12.674 (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: 4 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -2227.773217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.773217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.886669 (E_RNA) where: Base-Base interactions energy: -1536.114 where: short stacking energy: -675.275 Base-Backbone interact. energy: -3.308 local terms energy: -698.464260 where: bonds (distance) C4'-P energy: -144.631 bonds (distance) P-C4' energy: -120.921 flat angles C4'-P-C4' energy: -160.674 flat angles P-C4'-P energy: -83.155 tors. eta vs tors. theta energy: -189.083 Dist. restrs. and SS energy: 10.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -2172.850618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.850618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.849122 (E_RNA) where: Base-Base interactions energy: -1516.967 where: short stacking energy: -648.284 Base-Backbone interact. energy: -1.895 local terms energy: -659.986739 where: bonds (distance) C4'-P energy: -120.052 bonds (distance) P-C4' energy: -122.967 flat angles C4'-P-C4' energy: -136.004 flat angles P-C4'-P energy: -99.818 tors. eta vs tors. theta energy: -181.146 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -2101.168241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.168241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.382691 (E_RNA) where: Base-Base interactions energy: -1473.641 where: short stacking energy: -624.525 Base-Backbone interact. energy: -1.422 local terms energy: -632.319306 where: bonds (distance) C4'-P energy: -121.406 bonds (distance) P-C4' energy: -119.547 flat angles C4'-P-C4' energy: -130.542 flat angles P-C4'-P energy: -76.175 tors. eta vs tors. theta energy: -184.649 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -1917.224379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.224379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.611923 (E_RNA) where: Base-Base interactions energy: -1327.503 where: short stacking energy: -577.937 Base-Backbone interact. energy: -3.713 local terms energy: -610.396102 where: bonds (distance) C4'-P energy: -115.922 bonds (distance) P-C4' energy: -132.071 flat angles C4'-P-C4' energy: -123.805 flat angles P-C4'-P energy: -82.276 tors. eta vs tors. theta energy: -156.322 Dist. restrs. and SS energy: 24.388 (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: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1768.339057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.339057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.978487 (E_RNA) where: Base-Base interactions energy: -1254.520 where: short stacking energy: -539.389 Base-Backbone interact. energy: 1.294 local terms energy: -543.753274 where: bonds (distance) C4'-P energy: -98.233 bonds (distance) P-C4' energy: -113.971 flat angles C4'-P-C4' energy: -115.018 flat angles P-C4'-P energy: -69.807 tors. eta vs tors. theta energy: -146.724 Dist. restrs. and SS energy: 28.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2572.808891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.808891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.336778 (E_RNA) where: Base-Base interactions energy: -1753.498 where: short stacking energy: -790.368 Base-Backbone interact. energy: -2.996 local terms energy: -820.842950 where: bonds (distance) C4'-P energy: -147.752 bonds (distance) P-C4' energy: -159.904 flat angles C4'-P-C4' energy: -161.101 flat angles P-C4'-P energy: -116.167 tors. eta vs tors. theta energy: -235.920 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: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -2405.511113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.511113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.924178 (E_RNA) where: Base-Base interactions energy: -1685.651 where: short stacking energy: -735.378 Base-Backbone interact. energy: -1.429 local terms energy: -724.844069 where: bonds (distance) C4'-P energy: -141.043 bonds (distance) P-C4' energy: -136.415 flat angles C4'-P-C4' energy: -148.358 flat angles P-C4'-P energy: -100.325 tors. eta vs tors. theta energy: -198.703 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -2334.782778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.782778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.302063 (E_RNA) where: Base-Base interactions energy: -1624.027 where: short stacking energy: -697.565 Base-Backbone interact. energy: -3.029 local terms energy: -716.246235 where: bonds (distance) C4'-P energy: -134.085 bonds (distance) P-C4' energy: -127.335 flat angles C4'-P-C4' energy: -150.902 flat angles P-C4'-P energy: -96.117 tors. eta vs tors. theta energy: -207.806 Dist. restrs. and SS energy: 8.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -2204.541046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.541046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.920908 (E_RNA) where: Base-Base interactions energy: -1530.378 where: short stacking energy: -661.966 Base-Backbone interact. energy: -0.670 local terms energy: -689.872387 where: bonds (distance) C4'-P energy: -131.117 bonds (distance) P-C4' energy: -132.678 flat angles C4'-P-C4' energy: -148.869 flat angles P-C4'-P energy: -89.916 tors. eta vs tors. theta energy: -187.292 Dist. restrs. and SS energy: 16.380 (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: 5 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -2139.101506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.101506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.075681 (E_RNA) where: Base-Base interactions energy: -1490.096 where: short stacking energy: -626.578 Base-Backbone interact. energy: 2.692 local terms energy: -659.671321 where: bonds (distance) C4'-P energy: -130.316 bonds (distance) P-C4' energy: -114.643 flat angles C4'-P-C4' energy: -145.652 flat angles P-C4'-P energy: -101.173 tors. eta vs tors. theta energy: -167.888 Dist. restrs. and SS energy: 7.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -2093.533509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.533509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.919799 (E_RNA) where: Base-Base interactions energy: -1468.196 where: short stacking energy: -623.146 Base-Backbone interact. energy: -6.491 local terms energy: -629.232634 where: bonds (distance) C4'-P energy: -123.953 bonds (distance) P-C4' energy: -135.569 flat angles C4'-P-C4' energy: -126.287 flat angles P-C4'-P energy: -75.375 tors. eta vs tors. theta energy: -168.048 Dist. restrs. and SS energy: 10.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -1884.032914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.032914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.817192 (E_RNA) where: Base-Base interactions energy: -1339.224 where: short stacking energy: -564.010 Base-Backbone interact. energy: 1.526 local terms energy: -570.119199 where: bonds (distance) C4'-P energy: -114.588 bonds (distance) P-C4' energy: -109.079 flat angles C4'-P-C4' energy: -124.849 flat angles P-C4'-P energy: -68.500 tors. eta vs tors. theta energy: -153.104 Dist. restrs. and SS energy: 23.784 (S_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: 450 Temperature: 1.350000 Total energy: -1740.406204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.406204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.008905 (E_RNA) where: Base-Base interactions energy: -1229.095 where: short stacking energy: -507.780 Base-Backbone interact. energy: 6.139 local terms energy: -533.053473 where: bonds (distance) C4'-P energy: -89.304 bonds (distance) P-C4' energy: -112.700 flat angles C4'-P-C4' energy: -139.079 flat angles P-C4'-P energy: -55.109 tors. eta vs tors. theta energy: -136.861 Dist. restrs. and SS energy: 15.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2538.484618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.484618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.584912 (E_RNA) where: Base-Base interactions energy: -1745.622 where: short stacking energy: -801.841 Base-Backbone interact. energy: -0.957 local terms energy: -796.005614 where: bonds (distance) C4'-P energy: -145.534 bonds (distance) P-C4' energy: -137.954 flat angles C4'-P-C4' energy: -162.296 flat angles P-C4'-P energy: -113.381 tors. eta vs tors. theta energy: -236.841 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: 6 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -2435.139698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.139698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.730799 (E_RNA) where: Base-Base interactions energy: -1701.828 where: short stacking energy: -750.621 Base-Backbone interact. energy: 1.600 local terms energy: -748.503244 where: bonds (distance) C4'-P energy: -128.985 bonds (distance) P-C4' energy: -147.069 flat angles C4'-P-C4' energy: -156.152 flat angles P-C4'-P energy: -110.483 tors. eta vs tors. theta energy: -205.815 Dist. restrs. and SS energy: 13.591 (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: 2 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -2359.398813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.398813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.980556 (E_RNA) where: Base-Base interactions energy: -1632.504 where: short stacking energy: -718.082 Base-Backbone interact. energy: 1.287 local terms energy: -734.763368 where: bonds (distance) C4'-P energy: -139.426 bonds (distance) P-C4' energy: -142.613 flat angles C4'-P-C4' energy: -138.867 flat angles P-C4'-P energy: -111.383 tors. eta vs tors. theta energy: -202.475 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: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -2203.396484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.396484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.999420 (E_RNA) where: Base-Base interactions energy: -1514.384 where: short stacking energy: -671.460 Base-Backbone interact. energy: -3.017 local terms energy: -697.598571 where: bonds (distance) C4'-P energy: -134.371 bonds (distance) P-C4' energy: -136.987 flat angles C4'-P-C4' energy: -152.011 flat angles P-C4'-P energy: -94.477 tors. eta vs tors. theta energy: -179.753 Dist. restrs. and SS energy: 11.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -2135.899445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.899445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.980194 (E_RNA) where: Base-Base interactions energy: -1484.871 where: short stacking energy: -623.737 Base-Backbone interact. energy: -4.345 local terms energy: -656.763542 where: bonds (distance) C4'-P energy: -124.897 bonds (distance) P-C4' energy: -134.171 flat angles C4'-P-C4' energy: -140.997 flat angles P-C4'-P energy: -83.238 tors. eta vs tors. theta energy: -173.460 Dist. restrs. and SS energy: 10.081 (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: 3 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -2075.207869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.207869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.879245 (E_RNA) where: Base-Base interactions energy: -1438.673 where: short stacking energy: -615.183 Base-Backbone interact. energy: -1.639 local terms energy: -647.567459 where: bonds (distance) C4'-P energy: -131.657 bonds (distance) P-C4' energy: -129.236 flat angles C4'-P-C4' energy: -135.211 flat angles P-C4'-P energy: -75.741 tors. eta vs tors. theta energy: -175.722 Dist. restrs. and SS energy: 12.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -1906.670632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.670632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.995024 (E_RNA) where: Base-Base interactions energy: -1336.472 where: short stacking energy: -572.756 Base-Backbone interact. energy: -1.096 local terms energy: -588.426412 where: bonds (distance) C4'-P energy: -99.588 bonds (distance) P-C4' energy: -112.445 flat angles C4'-P-C4' energy: -134.538 flat angles P-C4'-P energy: -88.749 tors. eta vs tors. theta energy: -153.106 Dist. restrs. and SS energy: 19.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1793.410914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.410914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.533461 (E_RNA) where: Base-Base interactions energy: -1278.068 where: short stacking energy: -532.111 Base-Backbone interact. energy: 0.477 local terms energy: -542.942143 where: bonds (distance) C4'-P energy: -104.856 bonds (distance) P-C4' energy: -104.325 flat angles C4'-P-C4' energy: -127.918 flat angles P-C4'-P energy: -67.120 tors. eta vs tors. theta energy: -138.723 Dist. restrs. and SS energy: 27.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2518.102460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.102460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.988318 (E_RNA) where: Base-Base interactions energy: -1738.756 where: short stacking energy: -780.734 Base-Backbone interact. energy: -4.190 local terms energy: -778.042050 where: bonds (distance) C4'-P energy: -141.643 bonds (distance) P-C4' energy: -141.325 flat angles C4'-P-C4' energy: -170.734 flat angles P-C4'-P energy: -93.802 tors. eta vs tors. theta energy: -230.538 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: 6 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -2409.233671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.233671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.318549 (E_RNA) where: Base-Base interactions energy: -1638.228 where: short stacking energy: -709.901 Base-Backbone interact. energy: -2.600 local terms energy: -778.490378 where: bonds (distance) C4'-P energy: -134.409 bonds (distance) P-C4' energy: -152.801 flat angles C4'-P-C4' energy: -165.702 flat angles P-C4'-P energy: -113.022 tors. eta vs tors. theta energy: -212.555 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -2358.192167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.192167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.417368 (E_RNA) where: Base-Base interactions energy: -1633.107 where: short stacking energy: -728.373 Base-Backbone interact. energy: -3.350 local terms energy: -731.960578 where: bonds (distance) C4'-P energy: -153.239 bonds (distance) P-C4' energy: -127.226 flat angles C4'-P-C4' energy: -151.631 flat angles P-C4'-P energy: -94.148 tors. eta vs tors. theta energy: -205.716 Dist. restrs. and SS energy: 10.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -2226.812643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.812643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.793238 (E_RNA) where: Base-Base interactions energy: -1540.651 where: short stacking energy: -687.290 Base-Backbone interact. energy: -2.285 local terms energy: -698.857412 where: bonds (distance) C4'-P energy: -128.739 bonds (distance) P-C4' energy: -131.465 flat angles C4'-P-C4' energy: -161.650 flat angles P-C4'-P energy: -87.920 tors. eta vs tors. theta energy: -189.083 Dist. restrs. and SS energy: 14.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -2116.270181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.270181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.015681 (E_RNA) where: Base-Base interactions energy: -1487.779 where: short stacking energy: -626.085 Base-Backbone interact. energy: 1.970 local terms energy: -647.206903 where: bonds (distance) C4'-P energy: -116.406 bonds (distance) P-C4' energy: -118.854 flat angles C4'-P-C4' energy: -153.129 flat angles P-C4'-P energy: -88.845 tors. eta vs tors. theta energy: -169.973 Dist. restrs. and SS energy: 16.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -2047.025949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.025949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.726500 (E_RNA) where: Base-Base interactions energy: -1420.695 where: short stacking energy: -615.980 Base-Backbone interact. energy: 0.624 local terms energy: -635.655738 where: bonds (distance) C4'-P energy: -118.642 bonds (distance) P-C4' energy: -118.169 flat angles C4'-P-C4' energy: -148.473 flat angles P-C4'-P energy: -63.403 tors. eta vs tors. theta energy: -186.969 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: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -1929.817366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.817366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.351233 (E_RNA) where: Base-Base interactions energy: -1362.383 where: short stacking energy: -578.171 Base-Backbone interact. energy: -2.447 local terms energy: -581.521399 where: bonds (distance) C4'-P energy: -91.909 bonds (distance) P-C4' energy: -133.607 flat angles C4'-P-C4' energy: -127.872 flat angles P-C4'-P energy: -67.768 tors. eta vs tors. theta energy: -160.365 Dist. restrs. and SS energy: 16.534 (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: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1787.504639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.504639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.770268 (E_RNA) where: Base-Base interactions energy: -1265.359 where: short stacking energy: -531.203 Base-Backbone interact. energy: -2.241 local terms energy: -539.170745 where: bonds (distance) C4'-P energy: -103.709 bonds (distance) P-C4' energy: -97.123 flat angles C4'-P-C4' energy: -123.018 flat angles P-C4'-P energy: -79.572 tors. eta vs tors. theta energy: -135.748 Dist. restrs. and SS energy: 19.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2556.154943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.154943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.682536 (E_RNA) where: Base-Base interactions energy: -1758.269 where: short stacking energy: -806.940 Base-Backbone interact. energy: -1.659 local terms energy: -801.754568 where: bonds (distance) C4'-P energy: -130.015 bonds (distance) P-C4' energy: -155.535 flat angles C4'-P-C4' energy: -179.172 flat angles P-C4'-P energy: -105.354 tors. eta vs tors. theta energy: -231.678 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: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -2421.744024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.744024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.409323 (E_RNA) where: Base-Base interactions energy: -1684.807 where: short stacking energy: -742.681 Base-Backbone interact. energy: -2.743 local terms energy: -745.859304 where: bonds (distance) C4'-P energy: -116.245 bonds (distance) P-C4' energy: -150.230 flat angles C4'-P-C4' energy: -152.657 flat angles P-C4'-P energy: -112.166 tors. eta vs tors. theta energy: -214.562 Dist. restrs. and SS energy: 11.665 (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: 2 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -2374.149620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.149620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.621296 (E_RNA) where: Base-Base interactions energy: -1646.469 where: short stacking energy: -733.359 Base-Backbone interact. energy: -0.569 local terms energy: -736.583385 where: bonds (distance) C4'-P energy: -128.351 bonds (distance) P-C4' energy: -150.591 flat angles C4'-P-C4' energy: -157.392 flat angles P-C4'-P energy: -95.570 tors. eta vs tors. theta energy: -204.681 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -2187.025658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.025658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.644143 (E_RNA) where: Base-Base interactions energy: -1516.827 where: short stacking energy: -677.205 Base-Backbone interact. energy: 1.178 local terms energy: -685.995157 where: bonds (distance) C4'-P energy: -134.070 bonds (distance) P-C4' energy: -128.687 flat angles C4'-P-C4' energy: -142.984 flat angles P-C4'-P energy: -97.458 tors. eta vs tors. theta energy: -182.795 Dist. restrs. and SS energy: 14.618 (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: 5 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -2132.298149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.298149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.692381 (E_RNA) where: Base-Base interactions energy: -1479.882 where: short stacking energy: -609.524 Base-Backbone interact. energy: -2.557 local terms energy: -657.253240 where: bonds (distance) C4'-P energy: -120.730 bonds (distance) P-C4' energy: -125.646 flat angles C4'-P-C4' energy: -145.375 flat angles P-C4'-P energy: -90.367 tors. eta vs tors. theta energy: -175.135 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -2078.789664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.789664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.025715 (E_RNA) where: Base-Base interactions energy: -1452.904 where: short stacking energy: -607.779 Base-Backbone interact. energy: 2.010 local terms energy: -636.131750 where: bonds (distance) C4'-P energy: -109.081 bonds (distance) P-C4' energy: -115.282 flat angles C4'-P-C4' energy: -140.534 flat angles P-C4'-P energy: -92.768 tors. eta vs tors. theta energy: -178.466 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -1907.895066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.895066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.390114 (E_RNA) where: Base-Base interactions energy: -1345.127 where: short stacking energy: -548.273 Base-Backbone interact. energy: 3.038 local terms energy: -581.301546 where: bonds (distance) C4'-P energy: -91.185 bonds (distance) P-C4' energy: -123.880 flat angles C4'-P-C4' energy: -133.926 flat angles P-C4'-P energy: -79.518 tors. eta vs tors. theta energy: -152.792 Dist. restrs. and SS energy: 15.495 (S_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: 453 Temperature: 1.350000 Total energy: -1762.591480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.591480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.945958 (E_RNA) where: Base-Base interactions energy: -1224.077 where: short stacking energy: -498.637 Base-Backbone interact. energy: -4.199 local terms energy: -555.669991 where: bonds (distance) C4'-P energy: -104.591 bonds (distance) P-C4' energy: -119.406 flat angles C4'-P-C4' energy: -127.081 flat angles P-C4'-P energy: -68.874 tors. eta vs tors. theta energy: -135.718 Dist. restrs. and SS energy: 21.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2532.439668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.439668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.706309 (E_RNA) where: Base-Base interactions energy: -1747.106 where: short stacking energy: -780.291 Base-Backbone interact. energy: 0.783 local terms energy: -790.384175 where: bonds (distance) C4'-P energy: -137.848 bonds (distance) P-C4' energy: -148.522 flat angles C4'-P-C4' energy: -161.756 flat angles P-C4'-P energy: -104.641 tors. eta vs tors. theta energy: -237.617 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -2432.581915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.581915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.105167 (E_RNA) where: Base-Base interactions energy: -1682.507 where: short stacking energy: -737.220 Base-Backbone interact. energy: -2.302 local terms energy: -755.295873 where: bonds (distance) C4'-P energy: -135.800 bonds (distance) P-C4' energy: -140.601 flat angles C4'-P-C4' energy: -156.299 flat angles P-C4'-P energy: -107.540 tors. eta vs tors. theta energy: -215.056 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: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -2351.805349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.805349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.003624 (E_RNA) where: Base-Base interactions energy: -1644.979 where: short stacking energy: -727.453 Base-Backbone interact. energy: 1.818 local terms energy: -717.842985 where: bonds (distance) C4'-P energy: -132.161 bonds (distance) P-C4' energy: -131.994 flat angles C4'-P-C4' energy: -145.727 flat angles P-C4'-P energy: -103.407 tors. eta vs tors. theta energy: -204.554 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -2238.252264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.252264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.540610 (E_RNA) where: Base-Base interactions energy: -1572.942 where: short stacking energy: -670.910 Base-Backbone interact. energy: -0.634 local terms energy: -676.964078 where: bonds (distance) C4'-P energy: -119.293 bonds (distance) P-C4' energy: -137.174 flat angles C4'-P-C4' energy: -131.720 flat angles P-C4'-P energy: -96.495 tors. eta vs tors. theta energy: -192.282 Dist. restrs. and SS energy: 12.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -2178.358700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.358700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.519809 (E_RNA) where: Base-Base interactions energy: -1495.100 where: short stacking energy: -633.329 Base-Backbone interact. energy: -3.555 local terms energy: -688.865051 where: bonds (distance) C4'-P energy: -123.875 bonds (distance) P-C4' energy: -141.548 flat angles C4'-P-C4' energy: -153.374 flat angles P-C4'-P energy: -87.482 tors. eta vs tors. theta energy: -182.586 Dist. restrs. and SS energy: 9.161 (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: 3 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -2049.614903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.614903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.634493 (E_RNA) where: Base-Base interactions energy: -1434.420 where: short stacking energy: -620.937 Base-Backbone interact. energy: 3.877 local terms energy: -636.091527 where: bonds (distance) C4'-P energy: -138.945 bonds (distance) P-C4' energy: -144.025 flat angles C4'-P-C4' energy: -123.421 flat angles P-C4'-P energy: -69.389 tors. eta vs tors. theta energy: -160.311 Dist. restrs. and SS energy: 17.020 (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: 8 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -1915.235402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.235402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.697095 (E_RNA) where: Base-Base interactions energy: -1359.351 where: short stacking energy: -579.860 Base-Backbone interact. energy: 0.346 local terms energy: -579.691524 where: bonds (distance) C4'-P energy: -95.126 bonds (distance) P-C4' energy: -111.914 flat angles C4'-P-C4' energy: -129.134 flat angles P-C4'-P energy: -82.911 tors. eta vs tors. theta energy: -160.606 Dist. restrs. and SS energy: 23.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1743.879171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.879171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.764292 (E_RNA) where: Base-Base interactions energy: -1244.700 where: short stacking energy: -506.610 Base-Backbone interact. energy: 2.224 local terms energy: -527.288678 where: bonds (distance) C4'-P energy: -112.553 bonds (distance) P-C4' energy: -96.138 flat angles C4'-P-C4' energy: -112.513 flat angles P-C4'-P energy: -65.945 tors. eta vs tors. theta energy: -140.139 Dist. restrs. and SS energy: 25.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2547.275717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.275717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.855909 (E_RNA) where: Base-Base interactions energy: -1745.290 where: short stacking energy: -777.748 Base-Backbone interact. energy: -2.173 local terms energy: -803.392708 where: bonds (distance) C4'-P energy: -144.934 bonds (distance) P-C4' energy: -136.734 flat angles C4'-P-C4' energy: -170.444 flat angles P-C4'-P energy: -115.948 tors. eta vs tors. theta energy: -235.332 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: 6 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -2428.201551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.201551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.916450 (E_RNA) where: Base-Base interactions energy: -1676.138 where: short stacking energy: -738.365 Base-Backbone interact. energy: -2.580 local terms energy: -760.198696 where: bonds (distance) C4'-P energy: -146.238 bonds (distance) P-C4' energy: -157.293 flat angles C4'-P-C4' energy: -162.325 flat angles P-C4'-P energy: -82.171 tors. eta vs tors. theta energy: -212.172 Dist. restrs. and SS energy: 10.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -2357.721023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.721023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.410496 (E_RNA) where: Base-Base interactions energy: -1646.530 where: short stacking energy: -723.545 Base-Backbone interact. energy: 1.229 local terms energy: -719.109329 where: bonds (distance) C4'-P energy: -128.724 bonds (distance) P-C4' energy: -134.473 flat angles C4'-P-C4' energy: -149.614 flat angles P-C4'-P energy: -102.305 tors. eta vs tors. theta energy: -203.993 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -2135.914354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.914354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.576164 (E_RNA) where: Base-Base interactions energy: -1479.358 where: short stacking energy: -650.234 Base-Backbone interact. energy: 2.831 local terms energy: -669.048740 where: bonds (distance) C4'-P energy: -129.691 bonds (distance) P-C4' energy: -135.047 flat angles C4'-P-C4' energy: -146.777 flat angles P-C4'-P energy: -83.655 tors. eta vs tors. theta energy: -173.879 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: 455 Temperature: 1.157143 Total energy: -2132.731171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.731171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.005388 (E_RNA) where: Base-Base interactions energy: -1474.627 where: short stacking energy: -629.063 Base-Backbone interact. energy: -6.354 local terms energy: -658.023612 where: bonds (distance) C4'-P energy: -126.760 bonds (distance) P-C4' energy: -133.238 flat angles C4'-P-C4' energy: -134.714 flat angles P-C4'-P energy: -92.740 tors. eta vs tors. theta energy: -170.571 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -2047.078592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.078592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.918185 (E_RNA) where: Base-Base interactions energy: -1459.412 where: short stacking energy: -601.996 Base-Backbone interact. energy: -0.946 local terms energy: -600.560366 where: bonds (distance) C4'-P energy: -113.701 bonds (distance) P-C4' energy: -95.921 flat angles C4'-P-C4' energy: -122.130 flat angles P-C4'-P energy: -88.543 tors. eta vs tors. theta energy: -180.265 Dist. restrs. and SS energy: 13.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -1960.320613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.320613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.243545 (E_RNA) where: Base-Base interactions energy: -1356.699 where: short stacking energy: -590.538 Base-Backbone interact. energy: -0.171 local terms energy: -619.373671 where: bonds (distance) C4'-P energy: -112.814 bonds (distance) P-C4' energy: -110.595 flat angles C4'-P-C4' energy: -131.776 flat angles P-C4'-P energy: -91.747 tors. eta vs tors. theta energy: -172.442 Dist. restrs. and SS energy: 15.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1685.696559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.696559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.020886 (E_RNA) where: Base-Base interactions energy: -1224.146 where: short stacking energy: -500.611 Base-Backbone interact. energy: -2.692 local terms energy: -476.183323 where: bonds (distance) C4'-P energy: -99.990 bonds (distance) P-C4' energy: -103.134 flat angles C4'-P-C4' energy: -101.212 flat angles P-C4'-P energy: -49.689 tors. eta vs tors. theta energy: -122.160 Dist. restrs. and SS energy: 17.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2526.188550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.188550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.622056 (E_RNA) where: Base-Base interactions energy: -1703.280 where: short stacking energy: -751.183 Base-Backbone interact. energy: -3.090 local terms energy: -823.251567 where: bonds (distance) C4'-P energy: -150.951 bonds (distance) P-C4' energy: -154.033 flat angles C4'-P-C4' energy: -174.363 flat angles P-C4'-P energy: -127.088 tors. eta vs tors. theta energy: -216.816 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: 6 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -2438.239886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.239886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.635150 (E_RNA) where: Base-Base interactions energy: -1687.910 where: short stacking energy: -753.845 Base-Backbone interact. energy: -2.979 local terms energy: -754.745801 where: bonds (distance) C4'-P energy: -127.448 bonds (distance) P-C4' energy: -142.475 flat angles C4'-P-C4' energy: -164.305 flat angles P-C4'-P energy: -101.040 tors. eta vs tors. theta energy: -219.477 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -2336.595746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.595746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.288574 (E_RNA) where: Base-Base interactions energy: -1612.030 where: short stacking energy: -715.059 Base-Backbone interact. energy: 1.326 local terms energy: -733.585066 where: bonds (distance) C4'-P energy: -135.828 bonds (distance) P-C4' energy: -125.599 flat angles C4'-P-C4' energy: -159.413 flat angles P-C4'-P energy: -109.846 tors. eta vs tors. theta energy: -202.899 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -2182.580626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.580626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.281507 (E_RNA) where: Base-Base interactions energy: -1530.703 where: short stacking energy: -658.026 Base-Backbone interact. energy: -2.971 local terms energy: -658.606906 where: bonds (distance) C4'-P energy: -121.026 bonds (distance) P-C4' energy: -127.506 flat angles C4'-P-C4' energy: -141.119 flat angles P-C4'-P energy: -82.442 tors. eta vs tors. theta energy: -186.513 Dist. restrs. and SS energy: 9.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -2133.901857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.901857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.542902 (E_RNA) where: Base-Base interactions energy: -1459.967 where: short stacking energy: -609.897 Base-Backbone interact. energy: -3.580 local terms energy: -678.995763 where: bonds (distance) C4'-P energy: -134.739 bonds (distance) P-C4' energy: -122.276 flat angles C4'-P-C4' energy: -150.123 flat angles P-C4'-P energy: -94.824 tors. eta vs tors. theta energy: -177.035 Dist. restrs. and SS energy: 8.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -2070.530708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.530708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.389379 (E_RNA) where: Base-Base interactions energy: -1462.861 where: short stacking energy: -639.399 Base-Backbone interact. energy: 2.256 local terms energy: -620.784134 where: bonds (distance) C4'-P energy: -117.655 bonds (distance) P-C4' energy: -113.156 flat angles C4'-P-C4' energy: -141.613 flat angles P-C4'-P energy: -69.111 tors. eta vs tors. theta energy: -179.249 Dist. restrs. and SS energy: 10.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -1941.237347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.237347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.552273 (E_RNA) where: Base-Base interactions energy: -1371.389 where: short stacking energy: -583.346 Base-Backbone interact. energy: 0.279 local terms energy: -579.441467 where: bonds (distance) C4'-P energy: -103.792 bonds (distance) P-C4' energy: -93.759 flat angles C4'-P-C4' energy: -139.197 flat angles P-C4'-P energy: -69.520 tors. eta vs tors. theta energy: -173.173 Dist. restrs. and SS energy: 9.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1726.379057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.379057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.565597 (E_RNA) where: Base-Base interactions energy: -1199.578 where: short stacking energy: -492.704 Base-Backbone interact. energy: -1.996 local terms energy: -547.991475 where: bonds (distance) C4'-P energy: -123.971 bonds (distance) P-C4' energy: -132.191 flat angles C4'-P-C4' energy: -98.407 flat angles P-C4'-P energy: -78.514 tors. eta vs tors. theta energy: -114.908 Dist. restrs. and SS energy: 23.187 (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: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2563.936710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.936710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.440851 (E_RNA) where: Base-Base interactions energy: -1760.269 where: short stacking energy: -786.283 Base-Backbone interact. energy: -2.054 local terms energy: -806.117581 where: bonds (distance) C4'-P energy: -144.607 bonds (distance) P-C4' energy: -154.987 flat angles C4'-P-C4' energy: -166.802 flat angles P-C4'-P energy: -112.660 tors. eta vs tors. theta energy: -227.061 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -2422.648120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.648120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.928276 (E_RNA) where: Base-Base interactions energy: -1636.675 where: short stacking energy: -737.248 Base-Backbone interact. energy: -2.241 local terms energy: -792.012114 where: bonds (distance) C4'-P energy: -141.306 bonds (distance) P-C4' energy: -140.140 flat angles C4'-P-C4' energy: -170.556 flat angles P-C4'-P energy: -115.559 tors. eta vs tors. theta energy: -224.451 Dist. restrs. and SS energy: 8.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -2344.044543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.044543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.122959 (E_RNA) where: Base-Base interactions energy: -1617.852 where: short stacking energy: -718.330 Base-Backbone interact. energy: -1.032 local terms energy: -732.238006 where: bonds (distance) C4'-P energy: -135.516 bonds (distance) P-C4' energy: -152.012 flat angles C4'-P-C4' energy: -146.917 flat angles P-C4'-P energy: -101.318 tors. eta vs tors. theta energy: -196.475 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -2197.161049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.161049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.017932 (E_RNA) where: Base-Base interactions energy: -1493.840 where: short stacking energy: -635.120 Base-Backbone interact. energy: -1.338 local terms energy: -709.839978 where: bonds (distance) C4'-P energy: -145.268 bonds (distance) P-C4' energy: -105.178 flat angles C4'-P-C4' energy: -172.914 flat angles P-C4'-P energy: -103.733 tors. eta vs tors. theta energy: -182.747 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -2157.717969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.717969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.016446 (E_RNA) where: Base-Base interactions energy: -1493.829 where: short stacking energy: -648.232 Base-Backbone interact. energy: 0.271 local terms energy: -672.458265 where: bonds (distance) C4'-P energy: -132.302 bonds (distance) P-C4' energy: -127.594 flat angles C4'-P-C4' energy: -151.726 flat angles P-C4'-P energy: -79.986 tors. eta vs tors. theta energy: -180.850 Dist. restrs. and SS energy: 8.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -2044.604658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.604658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.481296 (E_RNA) where: Base-Base interactions energy: -1429.532 where: short stacking energy: -588.102 Base-Backbone interact. energy: -0.885 local terms energy: -624.064963 where: bonds (distance) C4'-P energy: -128.227 bonds (distance) P-C4' energy: -104.715 flat angles C4'-P-C4' energy: -134.358 flat angles P-C4'-P energy: -85.703 tors. eta vs tors. theta energy: -171.063 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -1889.058680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.058680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.121770 (E_RNA) where: Base-Base interactions energy: -1312.300 where: short stacking energy: -573.357 Base-Backbone interact. energy: -2.950 local terms energy: -596.871895 where: bonds (distance) C4'-P energy: -94.008 bonds (distance) P-C4' energy: -148.150 flat angles C4'-P-C4' energy: -127.283 flat angles P-C4'-P energy: -82.093 tors. eta vs tors. theta energy: -145.337 Dist. restrs. and SS energy: 23.063 (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: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1686.369368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.369368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.609760 (E_RNA) where: Base-Base interactions energy: -1164.849 where: short stacking energy: -467.541 Base-Backbone interact. energy: -1.836 local terms energy: -540.924952 where: bonds (distance) C4'-P energy: -115.880 bonds (distance) P-C4' energy: -107.129 flat angles C4'-P-C4' energy: -128.863 flat angles P-C4'-P energy: -59.885 tors. eta vs tors. theta energy: -129.168 Dist. restrs. and SS energy: 21.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2522.049231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.049231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.002727 (E_RNA) where: Base-Base interactions energy: -1718.713 where: short stacking energy: -770.373 Base-Backbone interact. energy: -3.228 local terms energy: -804.061658 where: bonds (distance) C4'-P energy: -152.432 bonds (distance) P-C4' energy: -143.919 flat angles C4'-P-C4' energy: -175.867 flat angles P-C4'-P energy: -101.875 tors. eta vs tors. theta energy: -229.968 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: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -2418.572254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.572254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.215085 (E_RNA) where: Base-Base interactions energy: -1658.515 where: short stacking energy: -741.749 Base-Backbone interact. energy: 0.474 local terms energy: -770.174240 where: bonds (distance) C4'-P energy: -147.671 bonds (distance) P-C4' energy: -138.790 flat angles C4'-P-C4' energy: -163.548 flat angles P-C4'-P energy: -101.775 tors. eta vs tors. theta energy: -218.390 Dist. restrs. and SS energy: 9.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -2379.120022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.120022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.306246 (E_RNA) where: Base-Base interactions energy: -1645.703 where: short stacking energy: -729.123 Base-Backbone interact. energy: -4.324 local terms energy: -738.279817 where: bonds (distance) C4'-P energy: -138.198 bonds (distance) P-C4' energy: -141.173 flat angles C4'-P-C4' energy: -148.928 flat angles P-C4'-P energy: -107.173 tors. eta vs tors. theta energy: -202.807 Dist. restrs. and SS energy: 9.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -2239.612433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.612433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.336936 (E_RNA) where: Base-Base interactions energy: -1543.661 where: short stacking energy: -651.272 Base-Backbone interact. energy: -1.930 local terms energy: -702.745820 where: bonds (distance) C4'-P energy: -120.541 bonds (distance) P-C4' energy: -144.406 flat angles C4'-P-C4' energy: -157.854 flat angles P-C4'-P energy: -102.730 tors. eta vs tors. theta energy: -177.214 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -2108.270816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.270816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.901651 (E_RNA) where: Base-Base interactions energy: -1475.453 where: short stacking energy: -602.214 Base-Backbone interact. energy: -1.150 local terms energy: -642.297913 where: bonds (distance) C4'-P energy: -102.806 bonds (distance) P-C4' energy: -118.392 flat angles C4'-P-C4' energy: -146.638 flat angles P-C4'-P energy: -97.362 tors. eta vs tors. theta energy: -177.100 Dist. restrs. and SS energy: 10.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -2055.744257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.744257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.278529 (E_RNA) where: Base-Base interactions energy: -1416.206 where: short stacking energy: -637.891 Base-Backbone interact. energy: -1.528 local terms energy: -652.544426 where: bonds (distance) C4'-P energy: -121.505 bonds (distance) P-C4' energy: -120.398 flat angles C4'-P-C4' energy: -153.179 flat angles P-C4'-P energy: -84.372 tors. eta vs tors. theta energy: -173.091 Dist. restrs. and SS energy: 14.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -1852.836369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.836369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.101013 (E_RNA) where: Base-Base interactions energy: -1300.854 where: short stacking energy: -546.297 Base-Backbone interact. energy: -0.688 local terms energy: -563.559005 where: bonds (distance) C4'-P energy: -102.837 bonds (distance) P-C4' energy: -120.285 flat angles C4'-P-C4' energy: -112.017 flat angles P-C4'-P energy: -81.022 tors. eta vs tors. theta energy: -147.397 Dist. restrs. and SS energy: 12.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1831.607773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.607773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.655074 (E_RNA) where: Base-Base interactions energy: -1260.181 where: short stacking energy: -504.217 Base-Backbone interact. energy: -3.143 local terms energy: -583.331198 where: bonds (distance) C4'-P energy: -92.614 bonds (distance) P-C4' energy: -144.191 flat angles C4'-P-C4' energy: -124.545 flat angles P-C4'-P energy: -70.949 tors. eta vs tors. theta energy: -151.033 Dist. restrs. and SS energy: 15.047 (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: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2552.689923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.689923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.859672 (E_RNA) where: Base-Base interactions energy: -1756.697 where: short stacking energy: -791.888 Base-Backbone interact. energy: -2.185 local terms energy: -796.977335 where: bonds (distance) C4'-P energy: -133.643 bonds (distance) P-C4' energy: -152.764 flat angles C4'-P-C4' energy: -174.776 flat angles P-C4'-P energy: -106.602 tors. eta vs tors. theta energy: -229.191 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: 6 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -2417.774513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.774513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.320099 (E_RNA) where: Base-Base interactions energy: -1670.396 where: short stacking energy: -718.888 Base-Backbone interact. energy: -2.551 local terms energy: -755.373828 where: bonds (distance) C4'-P energy: -137.644 bonds (distance) P-C4' energy: -137.749 flat angles C4'-P-C4' energy: -158.286 flat angles P-C4'-P energy: -104.578 tors. eta vs tors. theta energy: -217.117 Dist. restrs. and SS energy: 10.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -2319.624352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.624352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.115003 (E_RNA) where: Base-Base interactions energy: -1622.759 where: short stacking energy: -690.334 Base-Backbone interact. energy: -2.043 local terms energy: -703.313115 where: bonds (distance) C4'-P energy: -137.160 bonds (distance) P-C4' energy: -126.611 flat angles C4'-P-C4' energy: -154.970 flat angles P-C4'-P energy: -93.340 tors. eta vs tors. theta energy: -191.232 Dist. restrs. and SS energy: 8.491 (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: 5 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -2227.295802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.295802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.770354 (E_RNA) where: Base-Base interactions energy: -1548.840 where: short stacking energy: -676.310 Base-Backbone interact. energy: -2.587 local terms energy: -688.343771 where: bonds (distance) C4'-P energy: -120.734 bonds (distance) P-C4' energy: -124.960 flat angles C4'-P-C4' energy: -143.018 flat angles P-C4'-P energy: -98.807 tors. eta vs tors. theta energy: -200.824 Dist. restrs. and SS energy: 12.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -2106.400389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.400389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.341319 (E_RNA) where: Base-Base interactions energy: -1468.364 where: short stacking energy: -607.478 Base-Backbone interact. energy: -1.867 local terms energy: -645.110479 where: bonds (distance) C4'-P energy: -120.938 bonds (distance) P-C4' energy: -105.484 flat angles C4'-P-C4' energy: -138.988 flat angles P-C4'-P energy: -99.178 tors. eta vs tors. theta energy: -180.524 Dist. restrs. and SS energy: 8.941 (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: 459 Temperature: 1.221429 Total energy: -2027.026776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.026776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.189289 (E_RNA) where: Base-Base interactions energy: -1397.827 where: short stacking energy: -590.455 Base-Backbone interact. energy: 2.114 local terms energy: -641.475720 where: bonds (distance) C4'-P energy: -122.836 bonds (distance) P-C4' energy: -137.402 flat angles C4'-P-C4' energy: -136.595 flat angles P-C4'-P energy: -89.848 tors. eta vs tors. theta energy: -154.794 Dist. restrs. and SS energy: 10.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -1855.235230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.235230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.496717 (E_RNA) where: Base-Base interactions energy: -1263.870 where: short stacking energy: -520.146 Base-Backbone interact. energy: 1.984 local terms energy: -607.611003 where: bonds (distance) C4'-P energy: -114.896 bonds (distance) P-C4' energy: -138.169 flat angles C4'-P-C4' energy: -124.085 flat angles P-C4'-P energy: -80.053 tors. eta vs tors. theta energy: -150.407 Dist. restrs. and SS energy: 14.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1820.659293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.659293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.098199 (E_RNA) where: Base-Base interactions energy: -1274.449 where: short stacking energy: -520.318 Base-Backbone interact. energy: 1.982 local terms energy: -560.631526 where: bonds (distance) C4'-P energy: -98.068 bonds (distance) P-C4' energy: -125.903 flat angles C4'-P-C4' energy: -125.574 flat angles P-C4'-P energy: -66.607 tors. eta vs tors. theta energy: -144.480 Dist. restrs. and SS energy: 12.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2511.224465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.224465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.246817 (E_RNA) where: Base-Base interactions energy: -1722.966 where: short stacking energy: -795.430 Base-Backbone interact. energy: -3.276 local terms energy: -792.004841 where: bonds (distance) C4'-P energy: -148.927 bonds (distance) P-C4' energy: -147.106 flat angles C4'-P-C4' energy: -165.028 flat angles P-C4'-P energy: -101.828 tors. eta vs tors. theta energy: -229.116 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -2401.570734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.570734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.847434 (E_RNA) where: Base-Base interactions energy: -1633.976 where: short stacking energy: -700.733 Base-Backbone interact. energy: -0.573 local terms energy: -775.297686 where: bonds (distance) C4'-P energy: -144.461 bonds (distance) P-C4' energy: -159.131 flat angles C4'-P-C4' energy: -164.968 flat angles P-C4'-P energy: -107.584 tors. eta vs tors. theta energy: -199.155 Dist. restrs. and SS energy: 8.277 (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: 2 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -2333.249290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.249290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.543759 (E_RNA) where: Base-Base interactions energy: -1616.461 where: short stacking energy: -684.840 Base-Backbone interact. energy: -4.340 local terms energy: -718.742832 where: bonds (distance) C4'-P energy: -135.233 bonds (distance) P-C4' energy: -137.105 flat angles C4'-P-C4' energy: -148.803 flat angles P-C4'-P energy: -100.482 tors. eta vs tors. theta energy: -197.119 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -2168.323384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.323384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.563521 (E_RNA) where: Base-Base interactions energy: -1493.446 where: short stacking energy: -645.444 Base-Backbone interact. energy: -4.344 local terms energy: -679.773233 where: bonds (distance) C4'-P energy: -144.142 bonds (distance) P-C4' energy: -121.104 flat angles C4'-P-C4' energy: -159.501 flat angles P-C4'-P energy: -85.432 tors. eta vs tors. theta energy: -169.594 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -2101.934972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.934972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.026762 (E_RNA) where: Base-Base interactions energy: -1454.286 where: short stacking energy: -611.982 Base-Backbone interact. energy: 0.654 local terms energy: -658.394783 where: bonds (distance) C4'-P energy: -132.187 bonds (distance) P-C4' energy: -133.319 flat angles C4'-P-C4' energy: -140.839 flat angles P-C4'-P energy: -82.826 tors. eta vs tors. theta energy: -169.224 Dist. restrs. and SS energy: 10.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -2054.872996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.872996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.935864 (E_RNA) where: Base-Base interactions energy: -1431.727 where: short stacking energy: -618.429 Base-Backbone interact. energy: 2.377 local terms energy: -637.585676 where: bonds (distance) C4'-P energy: -132.094 bonds (distance) P-C4' energy: -129.922 flat angles C4'-P-C4' energy: -123.054 flat angles P-C4'-P energy: -84.647 tors. eta vs tors. theta energy: -167.870 Dist. restrs. and SS energy: 12.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -1888.728303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.728303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.640514 (E_RNA) where: Base-Base interactions energy: -1292.986 where: short stacking energy: -556.579 Base-Backbone interact. energy: 4.986 local terms energy: -619.640650 where: bonds (distance) C4'-P energy: -114.011 bonds (distance) P-C4' energy: -135.103 flat angles C4'-P-C4' energy: -137.803 flat angles P-C4'-P energy: -78.203 tors. eta vs tors. theta energy: -154.521 Dist. restrs. and SS energy: 18.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1731.375461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.375461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.572045 (E_RNA) where: Base-Base interactions energy: -1222.750 where: short stacking energy: -504.065 Base-Backbone interact. energy: 0.584 local terms energy: -519.406812 where: bonds (distance) C4'-P energy: -99.249 bonds (distance) P-C4' energy: -102.319 flat angles C4'-P-C4' energy: -104.196 flat angles P-C4'-P energy: -77.465 tors. eta vs tors. theta energy: -136.177 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: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2510.248797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.248797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.066941 (E_RNA) where: Base-Base interactions energy: -1709.984 where: short stacking energy: -778.236 Base-Backbone interact. energy: -0.416 local terms energy: -803.666815 where: bonds (distance) C4'-P energy: -142.181 bonds (distance) P-C4' energy: -147.422 flat angles C4'-P-C4' energy: -169.462 flat angles P-C4'-P energy: -117.371 tors. eta vs tors. theta energy: -227.231 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -2432.412119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.412119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.146808 (E_RNA) where: Base-Base interactions energy: -1659.927 where: short stacking energy: -738.758 Base-Backbone interact. energy: -4.210 local terms energy: -778.009962 where: bonds (distance) C4'-P energy: -141.034 bonds (distance) P-C4' energy: -147.670 flat angles C4'-P-C4' energy: -161.082 flat angles P-C4'-P energy: -110.697 tors. eta vs tors. theta energy: -217.526 Dist. restrs. and SS energy: 9.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -2333.125379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.125379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.897199 (E_RNA) where: Base-Base interactions energy: -1583.879 where: short stacking energy: -687.027 Base-Backbone interact. energy: -4.807 local terms energy: -751.210887 where: bonds (distance) C4'-P energy: -144.169 bonds (distance) P-C4' energy: -155.586 flat angles C4'-P-C4' energy: -157.543 flat angles P-C4'-P energy: -106.263 tors. eta vs tors. theta energy: -187.649 Dist. restrs. and SS energy: 6.772 (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: 5 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -2222.460579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.460579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.901017 (E_RNA) where: Base-Base interactions energy: -1554.558 where: short stacking energy: -673.344 Base-Backbone interact. energy: -2.038 local terms energy: -671.305203 where: bonds (distance) C4'-P energy: -137.895 bonds (distance) P-C4' energy: -131.297 flat angles C4'-P-C4' energy: -141.393 flat angles P-C4'-P energy: -78.732 tors. eta vs tors. theta energy: -181.988 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -2159.669896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.669896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.521788 (E_RNA) where: Base-Base interactions energy: -1504.269 where: short stacking energy: -641.768 Base-Backbone interact. energy: -2.384 local terms energy: -664.869065 where: bonds (distance) C4'-P energy: -124.119 bonds (distance) P-C4' energy: -131.849 flat angles C4'-P-C4' energy: -135.310 flat angles P-C4'-P energy: -93.283 tors. eta vs tors. theta energy: -180.309 Dist. restrs. and SS energy: 11.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -2082.181379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.181379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.852557 (E_RNA) where: Base-Base interactions energy: -1453.292 where: short stacking energy: -616.180 Base-Backbone interact. energy: -3.797 local terms energy: -634.763541 where: bonds (distance) C4'-P energy: -130.331 bonds (distance) P-C4' energy: -131.549 flat angles C4'-P-C4' energy: -131.821 flat angles P-C4'-P energy: -74.711 tors. eta vs tors. theta energy: -166.352 Dist. restrs. and SS energy: 9.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -1910.246863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.246863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.261051 (E_RNA) where: Base-Base interactions energy: -1330.162 where: short stacking energy: -586.246 Base-Backbone interact. energy: 1.622 local terms energy: -600.721076 where: bonds (distance) C4'-P energy: -125.679 bonds (distance) P-C4' energy: -124.567 flat angles C4'-P-C4' energy: -134.669 flat angles P-C4'-P energy: -75.824 tors. eta vs tors. theta energy: -139.983 Dist. restrs. and SS energy: 19.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1807.622967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.622967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.014011 (E_RNA) where: Base-Base interactions energy: -1242.635 where: short stacking energy: -499.360 Base-Backbone interact. energy: 2.464 local terms energy: -583.843474 where: bonds (distance) C4'-P energy: -118.674 bonds (distance) P-C4' energy: -130.485 flat angles C4'-P-C4' energy: -114.975 flat angles P-C4'-P energy: -85.124 tors. eta vs tors. theta energy: -134.585 Dist. restrs. and SS energy: 16.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2509.934231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.934231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.606670 (E_RNA) where: Base-Base interactions energy: -1723.564 where: short stacking energy: -785.688 Base-Backbone interact. energy: -2.421 local terms energy: -787.621869 where: bonds (distance) C4'-P energy: -153.224 bonds (distance) P-C4' energy: -128.532 flat angles C4'-P-C4' energy: -180.464 flat angles P-C4'-P energy: -101.629 tors. eta vs tors. theta energy: -223.772 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -2425.373252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.373252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.133593 (E_RNA) where: Base-Base interactions energy: -1672.605 where: short stacking energy: -745.320 Base-Backbone interact. energy: -0.635 local terms energy: -759.892886 where: bonds (distance) C4'-P energy: -142.801 bonds (distance) P-C4' energy: -148.888 flat angles C4'-P-C4' energy: -168.037 flat angles P-C4'-P energy: -101.125 tors. eta vs tors. theta energy: -199.042 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -2299.691329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.691329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.004673 (E_RNA) where: Base-Base interactions energy: -1608.750 where: short stacking energy: -714.295 Base-Backbone interact. energy: 0.306 local terms energy: -699.560488 where: bonds (distance) C4'-P energy: -116.770 bonds (distance) P-C4' energy: -126.129 flat angles C4'-P-C4' energy: -162.874 flat angles P-C4'-P energy: -93.003 tors. eta vs tors. theta energy: -200.783 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -2204.369053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.369053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.608430 (E_RNA) where: Base-Base interactions energy: -1526.800 where: short stacking energy: -631.761 Base-Backbone interact. energy: -0.958 local terms energy: -680.849772 where: bonds (distance) C4'-P energy: -137.816 bonds (distance) P-C4' energy: -135.288 flat angles C4'-P-C4' energy: -154.780 flat angles P-C4'-P energy: -78.998 tors. eta vs tors. theta energy: -173.967 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: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -2144.388003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.388003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.863487 (E_RNA) where: Base-Base interactions energy: -1491.194 where: short stacking energy: -619.712 Base-Backbone interact. energy: -4.342 local terms energy: -660.327215 where: bonds (distance) C4'-P energy: -129.873 bonds (distance) P-C4' energy: -121.794 flat angles C4'-P-C4' energy: -144.707 flat angles P-C4'-P energy: -85.238 tors. eta vs tors. theta energy: -178.716 Dist. restrs. and SS energy: 11.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -2093.858296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.858296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.197073 (E_RNA) where: Base-Base interactions energy: -1445.468 where: short stacking energy: -640.697 Base-Backbone interact. energy: 0.466 local terms energy: -658.194762 where: bonds (distance) C4'-P energy: -104.867 bonds (distance) P-C4' energy: -130.592 flat angles C4'-P-C4' energy: -147.567 flat angles P-C4'-P energy: -92.631 tors. eta vs tors. theta energy: -182.537 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -1914.823160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.823160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.235249 (E_RNA) where: Base-Base interactions energy: -1304.610 where: short stacking energy: -549.963 Base-Backbone interact. energy: -2.318 local terms energy: -630.307080 where: bonds (distance) C4'-P energy: -130.854 bonds (distance) P-C4' energy: -118.174 flat angles C4'-P-C4' energy: -145.600 flat angles P-C4'-P energy: -79.021 tors. eta vs tors. theta energy: -156.658 Dist. restrs. and SS energy: 22.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1703.687208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.687208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.024614 (E_RNA) where: Base-Base interactions energy: -1194.728 where: short stacking energy: -473.845 Base-Backbone interact. energy: 3.894 local terms energy: -528.190464 where: bonds (distance) C4'-P energy: -109.616 bonds (distance) P-C4' energy: -110.014 flat angles C4'-P-C4' energy: -133.527 flat angles P-C4'-P energy: -50.025 tors. eta vs tors. theta energy: -125.009 Dist. restrs. and SS energy: 15.337 (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: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2530.029863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.029863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.597365 (E_RNA) where: Base-Base interactions energy: -1712.139 where: short stacking energy: -754.303 Base-Backbone interact. energy: -1.982 local terms energy: -821.476737 where: bonds (distance) C4'-P energy: -156.908 bonds (distance) P-C4' energy: -157.788 flat angles C4'-P-C4' energy: -171.351 flat angles P-C4'-P energy: -117.863 tors. eta vs tors. theta energy: -217.567 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -2460.411583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.411583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.681275 (E_RNA) where: Base-Base interactions energy: -1665.822 where: short stacking energy: -768.497 Base-Backbone interact. energy: -2.567 local terms energy: -801.292814 where: bonds (distance) C4'-P energy: -164.060 bonds (distance) P-C4' energy: -147.311 flat angles C4'-P-C4' energy: -159.115 flat angles P-C4'-P energy: -109.100 tors. eta vs tors. theta energy: -221.708 Dist. restrs. and SS energy: 9.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -2307.657997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.657997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.904747 (E_RNA) where: Base-Base interactions energy: -1599.725 where: short stacking energy: -700.473 Base-Backbone interact. energy: 0.374 local terms energy: -715.553827 where: bonds (distance) C4'-P energy: -151.273 bonds (distance) P-C4' energy: -124.142 flat angles C4'-P-C4' energy: -143.732 flat angles P-C4'-P energy: -109.440 tors. eta vs tors. theta energy: -186.967 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -2200.353794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.353794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.066075 (E_RNA) where: Base-Base interactions energy: -1535.874 where: short stacking energy: -650.213 Base-Backbone interact. energy: -2.006 local terms energy: -678.185838 where: bonds (distance) C4'-P energy: -129.362 bonds (distance) P-C4' energy: -141.395 flat angles C4'-P-C4' energy: -136.832 flat angles P-C4'-P energy: -84.982 tors. eta vs tors. theta energy: -185.615 Dist. restrs. and SS energy: 15.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -2137.647448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.647448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.005858 (E_RNA) where: Base-Base interactions energy: -1476.013 where: short stacking energy: -622.285 Base-Backbone interact. energy: -1.722 local terms energy: -666.270409 where: bonds (distance) C4'-P energy: -121.278 bonds (distance) P-C4' energy: -143.450 flat angles C4'-P-C4' energy: -131.198 flat angles P-C4'-P energy: -92.229 tors. eta vs tors. theta energy: -178.115 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -2070.422914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.422914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.084159 (E_RNA) where: Base-Base interactions energy: -1455.271 where: short stacking energy: -634.105 Base-Backbone interact. energy: -4.069 local terms energy: -619.744073 where: bonds (distance) C4'-P energy: -106.927 bonds (distance) P-C4' energy: -93.671 flat angles C4'-P-C4' energy: -141.495 flat angles P-C4'-P energy: -85.769 tors. eta vs tors. theta energy: -191.882 Dist. restrs. and SS energy: 8.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -1916.551667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.551667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.168937 (E_RNA) where: Base-Base interactions energy: -1331.143 where: short stacking energy: -571.572 Base-Backbone interact. energy: 0.804 local terms energy: -605.830881 where: bonds (distance) C4'-P energy: -110.952 bonds (distance) P-C4' energy: -122.939 flat angles C4'-P-C4' energy: -138.315 flat angles P-C4'-P energy: -80.269 tors. eta vs tors. theta energy: -153.355 Dist. restrs. and SS energy: 19.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1680.056525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.056525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.381911 (E_RNA) where: Base-Base interactions energy: -1182.952 where: short stacking energy: -500.009 Base-Backbone interact. energy: 2.189 local terms energy: -508.619145 where: bonds (distance) C4'-P energy: -101.640 bonds (distance) P-C4' energy: -130.128 flat angles C4'-P-C4' energy: -91.808 flat angles P-C4'-P energy: -49.887 tors. eta vs tors. theta energy: -135.157 Dist. restrs. and SS energy: 9.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2510.870723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.870723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.825482 (E_RNA) where: Base-Base interactions energy: -1718.708 where: short stacking energy: -774.213 Base-Backbone interact. energy: -1.119 local terms energy: -801.998649 where: bonds (distance) C4'-P energy: -153.897 bonds (distance) P-C4' energy: -141.358 flat angles C4'-P-C4' energy: -168.629 flat angles P-C4'-P energy: -120.407 tors. eta vs tors. theta energy: -217.708 Dist. restrs. and SS energy: 10.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -2489.695961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.695961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.604502 (E_RNA) where: Base-Base interactions energy: -1698.146 where: short stacking energy: -751.454 Base-Backbone interact. energy: -1.736 local terms energy: -794.722511 where: bonds (distance) C4'-P energy: -135.680 bonds (distance) P-C4' energy: -135.578 flat angles C4'-P-C4' energy: -172.281 flat angles P-C4'-P energy: -117.571 tors. eta vs tors. theta energy: -233.612 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: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -2323.939677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.939677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.573505 (E_RNA) where: Base-Base interactions energy: -1622.318 where: short stacking energy: -702.324 Base-Backbone interact. energy: 2.186 local terms energy: -709.440951 where: bonds (distance) C4'-P energy: -124.565 bonds (distance) P-C4' energy: -131.751 flat angles C4'-P-C4' energy: -154.890 flat angles P-C4'-P energy: -99.394 tors. eta vs tors. theta energy: -198.842 Dist. restrs. and SS energy: 5.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -2212.927166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.927166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.108766 (E_RNA) where: Base-Base interactions energy: -1524.856 where: short stacking energy: -656.516 Base-Backbone interact. energy: 2.001 local terms energy: -702.253909 where: bonds (distance) C4'-P energy: -130.735 bonds (distance) P-C4' energy: -129.797 flat angles C4'-P-C4' energy: -146.494 flat angles P-C4'-P energy: -107.555 tors. eta vs tors. theta energy: -187.673 Dist. restrs. and SS energy: 12.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -2148.790029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.790029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.304542 (E_RNA) where: Base-Base interactions energy: -1489.253 where: short stacking energy: -635.991 Base-Backbone interact. energy: 5.469 local terms energy: -675.519790 where: bonds (distance) C4'-P energy: -134.169 bonds (distance) P-C4' energy: -140.595 flat angles C4'-P-C4' energy: -139.954 flat angles P-C4'-P energy: -80.806 tors. eta vs tors. theta energy: -179.996 Dist. restrs. and SS energy: 10.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -2104.013201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.013201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.859649 (E_RNA) where: Base-Base interactions energy: -1486.346 where: short stacking energy: -646.160 Base-Backbone interact. energy: 2.031 local terms energy: -625.545012 where: bonds (distance) C4'-P energy: -112.904 bonds (distance) P-C4' energy: -116.588 flat angles C4'-P-C4' energy: -134.395 flat angles P-C4'-P energy: -89.127 tors. eta vs tors. theta energy: -172.531 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -1924.172900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.172900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.245730 (E_RNA) where: Base-Base interactions energy: -1313.209 where: short stacking energy: -547.140 Base-Backbone interact. energy: 0.167 local terms energy: -637.203745 where: bonds (distance) C4'-P energy: -117.736 bonds (distance) P-C4' energy: -126.729 flat angles C4'-P-C4' energy: -145.136 flat angles P-C4'-P energy: -86.867 tors. eta vs tors. theta energy: -160.735 Dist. restrs. and SS energy: 26.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1746.261230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.261230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.705005 (E_RNA) where: Base-Base interactions energy: -1228.036 where: short stacking energy: -488.636 Base-Backbone interact. energy: 0.950 local terms energy: -536.619350 where: bonds (distance) C4'-P energy: -106.939 bonds (distance) P-C4' energy: -121.938 flat angles C4'-P-C4' energy: -122.069 flat angles P-C4'-P energy: -68.060 tors. eta vs tors. theta energy: -117.613 Dist. restrs. and SS energy: 17.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2575.128669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.128669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.250793 (E_RNA) where: Base-Base interactions energy: -1764.894 where: short stacking energy: -811.289 Base-Backbone interact. energy: -2.342 local terms energy: -818.014349 where: bonds (distance) C4'-P energy: -140.254 bonds (distance) P-C4' energy: -160.694 flat angles C4'-P-C4' energy: -173.605 flat angles P-C4'-P energy: -112.640 tors. eta vs tors. theta energy: -230.821 Dist. restrs. and SS energy: 10.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -2470.081066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.081066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.542018 (E_RNA) where: Base-Base interactions energy: -1696.980 where: short stacking energy: -763.208 Base-Backbone interact. energy: -3.196 local terms energy: -777.365334 where: bonds (distance) C4'-P energy: -127.981 bonds (distance) P-C4' energy: -153.679 flat angles C4'-P-C4' energy: -166.044 flat angles P-C4'-P energy: -108.492 tors. eta vs tors. theta energy: -221.169 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: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -2336.675197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.675197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.719683 (E_RNA) where: Base-Base interactions energy: -1594.219 where: short stacking energy: -707.530 Base-Backbone interact. energy: -0.988 local terms energy: -748.512685 where: bonds (distance) C4'-P energy: -144.116 bonds (distance) P-C4' energy: -138.961 flat angles C4'-P-C4' energy: -155.094 flat angles P-C4'-P energy: -113.805 tors. eta vs tors. theta energy: -196.537 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -2154.272952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.272952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.922846 (E_RNA) where: Base-Base interactions energy: -1491.621 where: short stacking energy: -636.820 Base-Backbone interact. energy: -1.528 local terms energy: -672.773857 where: bonds (distance) C4'-P energy: -129.708 bonds (distance) P-C4' energy: -121.290 flat angles C4'-P-C4' energy: -148.140 flat angles P-C4'-P energy: -91.526 tors. eta vs tors. theta energy: -182.110 Dist. restrs. and SS energy: 11.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -2143.687962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.687962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.918341 (E_RNA) where: Base-Base interactions energy: -1476.517 where: short stacking energy: -614.206 Base-Backbone interact. energy: 0.603 local terms energy: -675.004095 where: bonds (distance) C4'-P energy: -137.095 bonds (distance) P-C4' energy: -132.061 flat angles C4'-P-C4' energy: -148.159 flat angles P-C4'-P energy: -83.708 tors. eta vs tors. theta energy: -173.981 Dist. restrs. and SS energy: 7.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -2079.824305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.824305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.113148 (E_RNA) where: Base-Base interactions energy: -1467.123 where: short stacking energy: -611.794 Base-Backbone interact. energy: -2.079 local terms energy: -617.910773 where: bonds (distance) C4'-P energy: -106.883 bonds (distance) P-C4' energy: -136.207 flat angles C4'-P-C4' energy: -131.660 flat angles P-C4'-P energy: -73.807 tors. eta vs tors. theta energy: -169.353 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -1877.846710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.846710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.793186 (E_RNA) where: Base-Base interactions energy: -1321.662 where: short stacking energy: -576.037 Base-Backbone interact. energy: -1.242 local terms energy: -578.889162 where: bonds (distance) C4'-P energy: -102.497 bonds (distance) P-C4' energy: -117.421 flat angles C4'-P-C4' energy: -124.341 flat angles P-C4'-P energy: -72.450 tors. eta vs tors. theta energy: -162.180 Dist. restrs. and SS energy: 23.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1754.712654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.712654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.397118 (E_RNA) where: Base-Base interactions energy: -1252.944 where: short stacking energy: -516.413 Base-Backbone interact. energy: 0.424 local terms energy: -515.876357 where: bonds (distance) C4'-P energy: -109.398 bonds (distance) P-C4' energy: -111.724 flat angles C4'-P-C4' energy: -104.082 flat angles P-C4'-P energy: -71.143 tors. eta vs tors. theta energy: -119.529 Dist. restrs. and SS energy: 13.684 (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: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2551.548932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.548932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.606910 (E_RNA) where: Base-Base interactions energy: -1765.691 where: short stacking energy: -791.222 Base-Backbone interact. energy: -2.867 local terms energy: -794.048686 where: bonds (distance) C4'-P energy: -150.455 bonds (distance) P-C4' energy: -139.691 flat angles C4'-P-C4' energy: -162.879 flat angles P-C4'-P energy: -115.924 tors. eta vs tors. theta energy: -225.101 Dist. restrs. and SS energy: 11.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -2461.232693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.232693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.006463 (E_RNA) where: Base-Base interactions energy: -1685.242 where: short stacking energy: -751.424 Base-Backbone interact. energy: -2.061 local terms energy: -777.703105 where: bonds (distance) C4'-P energy: -141.982 bonds (distance) P-C4' energy: -148.386 flat angles C4'-P-C4' energy: -153.785 flat angles P-C4'-P energy: -109.596 tors. eta vs tors. theta energy: -223.955 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -2294.718815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.718815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.760388 (E_RNA) where: Base-Base interactions energy: -1589.948 where: short stacking energy: -694.949 Base-Backbone interact. energy: -1.323 local terms energy: -709.489751 where: bonds (distance) C4'-P energy: -134.209 bonds (distance) P-C4' energy: -140.441 flat angles C4'-P-C4' energy: -158.729 flat angles P-C4'-P energy: -88.097 tors. eta vs tors. theta energy: -188.014 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -2215.786564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.786564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.187360 (E_RNA) where: Base-Base interactions energy: -1532.291 where: short stacking energy: -673.550 Base-Backbone interact. energy: -1.148 local terms energy: -694.747782 where: bonds (distance) C4'-P energy: -131.465 bonds (distance) P-C4' energy: -137.402 flat angles C4'-P-C4' energy: -146.595 flat angles P-C4'-P energy: -96.248 tors. eta vs tors. theta energy: -183.037 Dist. restrs. and SS energy: 12.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -2095.584792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.584792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.383508 (E_RNA) where: Base-Base interactions energy: -1463.782 where: short stacking energy: -642.473 Base-Backbone interact. energy: -0.847 local terms energy: -641.755340 where: bonds (distance) C4'-P energy: -123.856 bonds (distance) P-C4' energy: -114.103 flat angles C4'-P-C4' energy: -146.446 flat angles P-C4'-P energy: -92.125 tors. eta vs tors. theta energy: -165.225 Dist. restrs. and SS energy: 10.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -2060.070672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.070672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.297961 (E_RNA) where: Base-Base interactions energy: -1436.915 where: short stacking energy: -605.327 Base-Backbone interact. energy: 0.459 local terms energy: -630.842318 where: bonds (distance) C4'-P energy: -117.517 bonds (distance) P-C4' energy: -116.976 flat angles C4'-P-C4' energy: -131.772 flat angles P-C4'-P energy: -96.985 tors. eta vs tors. theta energy: -167.592 Dist. restrs. and SS energy: 7.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -1870.182729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.182729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.993889 (E_RNA) where: Base-Base interactions energy: -1301.200 where: short stacking energy: -529.758 Base-Backbone interact. energy: 2.144 local terms energy: -589.938658 where: bonds (distance) C4'-P energy: -120.999 bonds (distance) P-C4' energy: -122.463 flat angles C4'-P-C4' energy: -139.872 flat angles P-C4'-P energy: -64.085 tors. eta vs tors. theta energy: -142.521 Dist. restrs. and SS energy: 18.811 (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: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1730.225466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.225466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.067523 (E_RNA) where: Base-Base interactions energy: -1216.966 where: short stacking energy: -487.424 Base-Backbone interact. energy: -0.036 local terms energy: -528.066120 where: bonds (distance) C4'-P energy: -92.277 bonds (distance) P-C4' energy: -124.129 flat angles C4'-P-C4' energy: -113.048 flat angles P-C4'-P energy: -60.614 tors. eta vs tors. theta energy: -137.997 Dist. restrs. and SS energy: 14.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2552.864046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.864046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.677695 (E_RNA) where: Base-Base interactions energy: -1759.992 where: short stacking energy: -805.213 Base-Backbone interact. energy: -2.466 local terms energy: -798.219347 where: bonds (distance) C4'-P energy: -146.459 bonds (distance) P-C4' energy: -137.731 flat angles C4'-P-C4' energy: -158.425 flat angles P-C4'-P energy: -130.888 tors. eta vs tors. theta energy: -224.716 Dist. restrs. and SS energy: 7.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -2477.457800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.457800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.602907 (E_RNA) where: Base-Base interactions energy: -1700.383 where: short stacking energy: -775.273 Base-Backbone interact. energy: -3.370 local terms energy: -778.849837 where: bonds (distance) C4'-P energy: -143.141 bonds (distance) P-C4' energy: -142.753 flat angles C4'-P-C4' energy: -162.280 flat angles P-C4'-P energy: -113.690 tors. eta vs tors. theta energy: -216.986 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -2366.923601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.923601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.147839 (E_RNA) where: Base-Base interactions energy: -1637.910 where: short stacking energy: -726.404 Base-Backbone interact. energy: -4.493 local terms energy: -731.744949 where: bonds (distance) C4'-P energy: -133.337 bonds (distance) P-C4' energy: -136.317 flat angles C4'-P-C4' energy: -159.802 flat angles P-C4'-P energy: -102.535 tors. eta vs tors. theta energy: -199.754 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -2242.495214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.495214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.687076 (E_RNA) where: Base-Base interactions energy: -1594.953 where: short stacking energy: -699.228 Base-Backbone interact. energy: -3.132 local terms energy: -657.602295 where: bonds (distance) C4'-P energy: -122.294 bonds (distance) P-C4' energy: -109.982 flat angles C4'-P-C4' energy: -151.881 flat angles P-C4'-P energy: -81.294 tors. eta vs tors. theta energy: -192.151 Dist. restrs. and SS energy: 13.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -2102.223659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.223659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.702802 (E_RNA) where: Base-Base interactions energy: -1463.219 where: short stacking energy: -630.191 Base-Backbone interact. energy: -0.591 local terms energy: -658.892473 where: bonds (distance) C4'-P energy: -133.805 bonds (distance) P-C4' energy: -125.501 flat angles C4'-P-C4' energy: -137.631 flat angles P-C4'-P energy: -87.059 tors. eta vs tors. theta energy: -174.896 Dist. restrs. and SS energy: 20.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -2037.035596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.035596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.312874 (E_RNA) where: Base-Base interactions energy: -1423.632 where: short stacking energy: -578.571 Base-Backbone interact. energy: -2.748 local terms energy: -614.932745 where: bonds (distance) C4'-P energy: -121.632 bonds (distance) P-C4' energy: -120.570 flat angles C4'-P-C4' energy: -133.207 flat angles P-C4'-P energy: -84.716 tors. eta vs tors. theta energy: -154.808 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: 8 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -1933.383984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.383984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.237601 (E_RNA) where: Base-Base interactions energy: -1313.536 where: short stacking energy: -572.170 Base-Backbone interact. energy: -1.252 local terms energy: -632.449189 where: bonds (distance) C4'-P energy: -121.044 bonds (distance) P-C4' energy: -135.406 flat angles C4'-P-C4' energy: -142.473 flat angles P-C4'-P energy: -73.433 tors. eta vs tors. theta energy: -160.094 Dist. restrs. and SS energy: 13.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1788.442778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.442778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.726581 (E_RNA) where: Base-Base interactions energy: -1268.688 where: short stacking energy: -510.376 Base-Backbone interact. energy: 0.060 local terms energy: -532.098473 where: bonds (distance) C4'-P energy: -114.362 bonds (distance) P-C4' energy: -109.694 flat angles C4'-P-C4' energy: -117.288 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -145.926 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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2543.470584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.470584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.337055 (E_RNA) where: Base-Base interactions energy: -1740.318 where: short stacking energy: -796.651 Base-Backbone interact. energy: -0.835 local terms energy: -813.183781 where: bonds (distance) C4'-P energy: -155.121 bonds (distance) P-C4' energy: -147.394 flat angles C4'-P-C4' energy: -169.819 flat angles P-C4'-P energy: -122.221 tors. eta vs tors. theta energy: -218.629 Dist. restrs. and SS energy: 10.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -2433.884759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.884759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.194837 (E_RNA) where: Base-Base interactions energy: -1682.813 where: short stacking energy: -749.921 Base-Backbone interact. energy: -3.534 local terms energy: -752.847790 where: bonds (distance) C4'-P energy: -127.276 bonds (distance) P-C4' energy: -153.771 flat angles C4'-P-C4' energy: -155.199 flat angles P-C4'-P energy: -100.978 tors. eta vs tors. theta energy: -215.623 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -2352.278260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.278260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.352767 (E_RNA) where: Base-Base interactions energy: -1622.051 where: short stacking energy: -714.121 Base-Backbone interact. energy: 0.909 local terms energy: -739.210262 where: bonds (distance) C4'-P energy: -136.736 bonds (distance) P-C4' energy: -139.789 flat angles C4'-P-C4' energy: -151.717 flat angles P-C4'-P energy: -114.029 tors. eta vs tors. theta energy: -196.940 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -2216.162308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.162308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.768341 (E_RNA) where: Base-Base interactions energy: -1549.062 where: short stacking energy: -680.690 Base-Backbone interact. energy: -4.463 local terms energy: -678.242802 where: bonds (distance) C4'-P energy: -130.717 bonds (distance) P-C4' energy: -128.751 flat angles C4'-P-C4' energy: -151.031 flat angles P-C4'-P energy: -82.759 tors. eta vs tors. theta energy: -184.985 Dist. restrs. and SS energy: 15.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -2099.204818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.204818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.922781 (E_RNA) where: Base-Base interactions energy: -1457.203 where: short stacking energy: -630.576 Base-Backbone interact. energy: -3.170 local terms energy: -653.550459 where: bonds (distance) C4'-P energy: -120.548 bonds (distance) P-C4' energy: -125.856 flat angles C4'-P-C4' energy: -133.959 flat angles P-C4'-P energy: -87.957 tors. eta vs tors. theta energy: -185.229 Dist. restrs. and SS energy: 14.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -2062.076615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.076615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.177595 (E_RNA) where: Base-Base interactions energy: -1445.078 where: short stacking energy: -599.840 Base-Backbone interact. energy: -3.115 local terms energy: -619.984468 where: bonds (distance) C4'-P energy: -111.707 bonds (distance) P-C4' energy: -129.401 flat angles C4'-P-C4' energy: -134.560 flat angles P-C4'-P energy: -80.990 tors. eta vs tors. theta energy: -163.326 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -1899.720796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.720796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.164594 (E_RNA) where: Base-Base interactions energy: -1313.388 where: short stacking energy: -537.995 Base-Backbone interact. energy: -1.021 local terms energy: -609.756542 where: bonds (distance) C4'-P energy: -114.102 bonds (distance) P-C4' energy: -126.038 flat angles C4'-P-C4' energy: -128.916 flat angles P-C4'-P energy: -80.658 tors. eta vs tors. theta energy: -160.042 Dist. restrs. and SS energy: 24.444 (S_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: 468 Temperature: 1.350000 Total energy: -1765.305357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.305357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.950288 (E_RNA) where: Base-Base interactions energy: -1223.483 where: short stacking energy: -499.690 Base-Backbone interact. energy: -3.002 local terms energy: -554.465430 where: bonds (distance) C4'-P energy: -113.398 bonds (distance) P-C4' energy: -122.846 flat angles C4'-P-C4' energy: -118.110 flat angles P-C4'-P energy: -62.868 tors. eta vs tors. theta energy: -137.244 Dist. restrs. and SS energy: 15.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2550.120626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.120626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.891246 (E_RNA) where: Base-Base interactions energy: -1765.427 where: short stacking energy: -798.808 Base-Backbone interact. energy: -2.690 local terms energy: -792.774153 where: bonds (distance) C4'-P energy: -146.800 bonds (distance) P-C4' energy: -135.169 flat angles C4'-P-C4' energy: -171.105 flat angles P-C4'-P energy: -114.842 tors. eta vs tors. theta energy: -224.858 Dist. restrs. and SS energy: 10.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -2444.695228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.695228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.830276 (E_RNA) where: Base-Base interactions energy: -1694.882 where: short stacking energy: -760.748 Base-Backbone interact. energy: -2.611 local terms energy: -753.336775 where: bonds (distance) C4'-P energy: -129.083 bonds (distance) P-C4' energy: -145.827 flat angles C4'-P-C4' energy: -157.270 flat angles P-C4'-P energy: -108.689 tors. eta vs tors. theta energy: -212.467 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -2311.812923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.812923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.770428 (E_RNA) where: Base-Base interactions energy: -1606.583 where: short stacking energy: -695.797 Base-Backbone interact. energy: -2.135 local terms energy: -708.052293 where: bonds (distance) C4'-P energy: -130.724 bonds (distance) P-C4' energy: -139.280 flat angles C4'-P-C4' energy: -144.308 flat angles P-C4'-P energy: -105.827 tors. eta vs tors. theta energy: -187.913 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -2163.595588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.595588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.688753 (E_RNA) where: Base-Base interactions energy: -1550.717 where: short stacking energy: -656.291 Base-Backbone interact. energy: -1.292 local terms energy: -633.680222 where: bonds (distance) C4'-P energy: -112.936 bonds (distance) P-C4' energy: -109.529 flat angles C4'-P-C4' energy: -147.681 flat angles P-C4'-P energy: -73.807 tors. eta vs tors. theta energy: -189.728 Dist. restrs. and SS energy: 22.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -2079.984700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.984700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.070478 (E_RNA) where: Base-Base interactions energy: -1450.260 where: short stacking energy: -626.555 Base-Backbone interact. energy: -2.025 local terms energy: -642.785080 where: bonds (distance) C4'-P energy: -104.524 bonds (distance) P-C4' energy: -119.515 flat angles C4'-P-C4' energy: -157.778 flat angles P-C4'-P energy: -92.441 tors. eta vs tors. theta energy: -168.527 Dist. restrs. and SS energy: 15.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -2067.335002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.335002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.146140 (E_RNA) where: Base-Base interactions energy: -1446.017 where: short stacking energy: -609.457 Base-Backbone interact. energy: 0.164 local terms energy: -630.293287 where: bonds (distance) C4'-P energy: -117.551 bonds (distance) P-C4' energy: -111.623 flat angles C4'-P-C4' energy: -139.800 flat angles P-C4'-P energy: -93.745 tors. eta vs tors. theta energy: -167.574 Dist. restrs. and SS energy: 8.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -1913.399977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.399977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.705301 (E_RNA) where: Base-Base interactions energy: -1340.932 where: short stacking energy: -585.703 Base-Backbone interact. energy: -2.818 local terms energy: -587.955352 where: bonds (distance) C4'-P energy: -108.510 bonds (distance) P-C4' energy: -118.852 flat angles C4'-P-C4' energy: -117.301 flat angles P-C4'-P energy: -73.145 tors. eta vs tors. theta energy: -170.146 Dist. restrs. and SS energy: 18.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1784.924173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.924173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.327825 (E_RNA) where: Base-Base interactions energy: -1237.199 where: short stacking energy: -525.796 Base-Backbone interact. energy: -0.924 local terms energy: -559.204910 where: bonds (distance) C4'-P energy: -102.068 bonds (distance) P-C4' energy: -111.051 flat angles C4'-P-C4' energy: -125.552 flat angles P-C4'-P energy: -65.950 tors. eta vs tors. theta energy: -154.584 Dist. restrs. and SS energy: 12.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2498.623439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.623439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.699999 (E_RNA) where: Base-Base interactions energy: -1731.774 where: short stacking energy: -778.133 Base-Backbone interact. energy: -0.295 local terms energy: -777.631178 where: bonds (distance) C4'-P energy: -120.932 bonds (distance) P-C4' energy: -151.733 flat angles C4'-P-C4' energy: -174.453 flat angles P-C4'-P energy: -121.515 tors. eta vs tors. theta energy: -208.999 Dist. restrs. and SS energy: 11.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -2458.805929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.805929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.453572 (E_RNA) where: Base-Base interactions energy: -1690.746 where: short stacking energy: -757.512 Base-Backbone interact. energy: -5.365 local terms energy: -767.342435 where: bonds (distance) C4'-P energy: -142.503 bonds (distance) P-C4' energy: -134.167 flat angles C4'-P-C4' energy: -158.765 flat angles P-C4'-P energy: -104.295 tors. eta vs tors. theta energy: -227.613 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -2304.394281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.394281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.505812 (E_RNA) where: Base-Base interactions energy: -1597.201 where: short stacking energy: -694.008 Base-Backbone interact. energy: -4.551 local terms energy: -706.753607 where: bonds (distance) C4'-P energy: -124.925 bonds (distance) P-C4' energy: -143.948 flat angles C4'-P-C4' energy: -143.577 flat angles P-C4'-P energy: -100.245 tors. eta vs tors. theta energy: -194.059 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: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -2195.456071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.456071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.417754 (E_RNA) where: Base-Base interactions energy: -1549.461 where: short stacking energy: -646.950 Base-Backbone interact. energy: -0.963 local terms energy: -653.994075 where: bonds (distance) C4'-P energy: -119.171 bonds (distance) P-C4' energy: -129.203 flat angles C4'-P-C4' energy: -129.287 flat angles P-C4'-P energy: -83.305 tors. eta vs tors. theta energy: -193.028 Dist. restrs. and SS energy: 8.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -2088.797821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.797821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.563786 (E_RNA) where: Base-Base interactions energy: -1449.453 where: short stacking energy: -620.753 Base-Backbone interact. energy: -3.968 local terms energy: -644.142801 where: bonds (distance) C4'-P energy: -123.527 bonds (distance) P-C4' energy: -121.586 flat angles C4'-P-C4' energy: -142.245 flat angles P-C4'-P energy: -78.879 tors. eta vs tors. theta energy: -177.905 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -2055.241433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.241433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.279188 (E_RNA) where: Base-Base interactions energy: -1431.858 where: short stacking energy: -615.222 Base-Backbone interact. energy: -0.189 local terms energy: -637.232068 where: bonds (distance) C4'-P energy: -120.480 bonds (distance) P-C4' energy: -122.768 flat angles C4'-P-C4' energy: -137.026 flat angles P-C4'-P energy: -75.525 tors. eta vs tors. theta energy: -181.433 Dist. restrs. and SS energy: 14.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -1968.330216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.330216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.755729 (E_RNA) where: Base-Base interactions energy: -1390.722 where: short stacking energy: -589.494 Base-Backbone interact. energy: -3.350 local terms energy: -592.684314 where: bonds (distance) C4'-P energy: -105.526 bonds (distance) P-C4' energy: -111.933 flat angles C4'-P-C4' energy: -135.588 flat angles P-C4'-P energy: -70.658 tors. eta vs tors. theta energy: -168.979 Dist. restrs. and SS energy: 18.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1753.550407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.550407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.324714 (E_RNA) where: Base-Base interactions energy: -1213.590 where: short stacking energy: -491.111 Base-Backbone interact. energy: -1.862 local terms energy: -555.873095 where: bonds (distance) C4'-P energy: -126.341 bonds (distance) P-C4' energy: -107.855 flat angles C4'-P-C4' energy: -125.468 flat angles P-C4'-P energy: -67.348 tors. eta vs tors. theta energy: -128.861 Dist. restrs. and SS energy: 17.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2536.705039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.705039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.561477 (E_RNA) where: Base-Base interactions energy: -1744.412 where: short stacking energy: -781.835 Base-Backbone interact. energy: -2.372 local terms energy: -798.777985 where: bonds (distance) C4'-P energy: -142.940 bonds (distance) P-C4' energy: -147.861 flat angles C4'-P-C4' energy: -170.294 flat angles P-C4'-P energy: -121.624 tors. eta vs tors. theta energy: -216.059 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -2500.738777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.738777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.606080 (E_RNA) where: Base-Base interactions energy: -1714.278 where: short stacking energy: -766.300 Base-Backbone interact. energy: 0.591 local terms energy: -792.919127 where: bonds (distance) C4'-P energy: -133.756 bonds (distance) P-C4' energy: -147.207 flat angles C4'-P-C4' energy: -164.419 flat angles P-C4'-P energy: -117.168 tors. eta vs tors. theta energy: -230.370 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -2291.333337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.333337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.562528 (E_RNA) where: Base-Base interactions energy: -1585.195 where: short stacking energy: -700.678 Base-Backbone interact. energy: -1.433 local terms energy: -714.934075 where: bonds (distance) C4'-P energy: -137.261 bonds (distance) P-C4' energy: -139.488 flat angles C4'-P-C4' energy: -158.437 flat angles P-C4'-P energy: -87.159 tors. eta vs tors. theta energy: -192.589 Dist. restrs. and SS energy: 10.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -2216.478560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.478560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.037815 (E_RNA) where: Base-Base interactions energy: -1539.455 where: short stacking energy: -665.563 Base-Backbone interact. energy: 4.640 local terms energy: -692.223507 where: bonds (distance) C4'-P energy: -125.961 bonds (distance) P-C4' energy: -144.761 flat angles C4'-P-C4' energy: -144.966 flat angles P-C4'-P energy: -82.352 tors. eta vs tors. theta energy: -194.183 Dist. restrs. and SS energy: 10.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -2148.990111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.990111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.206236 (E_RNA) where: Base-Base interactions energy: -1513.090 where: short stacking energy: -657.643 Base-Backbone interact. energy: -2.686 local terms energy: -640.430673 where: bonds (distance) C4'-P energy: -110.011 bonds (distance) P-C4' energy: -127.540 flat angles C4'-P-C4' energy: -138.256 flat angles P-C4'-P energy: -87.866 tors. eta vs tors. theta energy: -176.757 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -1988.971463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.971463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.999725 (E_RNA) where: Base-Base interactions energy: -1418.489 where: short stacking energy: -602.387 Base-Backbone interact. energy: -0.188 local terms energy: -582.323575 where: bonds (distance) C4'-P energy: -94.153 bonds (distance) P-C4' energy: -119.359 flat angles C4'-P-C4' energy: -135.373 flat angles P-C4'-P energy: -70.836 tors. eta vs tors. theta energy: -162.603 Dist. restrs. and SS energy: 12.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -1872.742996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.742996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.620602 (E_RNA) where: Base-Base interactions energy: -1295.702 where: short stacking energy: -566.225 Base-Backbone interact. energy: 0.059 local terms energy: -591.977052 where: bonds (distance) C4'-P energy: -110.337 bonds (distance) P-C4' energy: -120.988 flat angles C4'-P-C4' energy: -119.271 flat angles P-C4'-P energy: -74.071 tors. eta vs tors. theta energy: -167.309 Dist. restrs. and SS energy: 14.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1713.425724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.425724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.887206 (E_RNA) where: Base-Base interactions energy: -1162.961 where: short stacking energy: -492.996 Base-Backbone interact. energy: -2.087 local terms energy: -569.839459 where: bonds (distance) C4'-P energy: -107.740 bonds (distance) P-C4' energy: -142.969 flat angles C4'-P-C4' energy: -116.842 flat angles P-C4'-P energy: -70.766 tors. eta vs tors. theta energy: -131.522 Dist. restrs. and SS energy: 21.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2530.733192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.733192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.438673 (E_RNA) where: Base-Base interactions energy: -1737.061 where: short stacking energy: -772.258 Base-Backbone interact. energy: -1.265 local terms energy: -801.112794 where: bonds (distance) C4'-P energy: -139.669 bonds (distance) P-C4' energy: -145.819 flat angles C4'-P-C4' energy: -181.140 flat angles P-C4'-P energy: -117.663 tors. eta vs tors. theta energy: -216.821 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -2447.825731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.825731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.464261 (E_RNA) where: Base-Base interactions energy: -1701.728 where: short stacking energy: -749.339 Base-Backbone interact. energy: -1.966 local terms energy: -749.770420 where: bonds (distance) C4'-P energy: -152.369 bonds (distance) P-C4' energy: -132.388 flat angles C4'-P-C4' energy: -156.771 flat angles P-C4'-P energy: -92.336 tors. eta vs tors. theta energy: -215.906 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: 2 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -2316.012490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.012490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.037563 (E_RNA) where: Base-Base interactions energy: -1594.217 where: short stacking energy: -681.051 Base-Backbone interact. energy: -3.879 local terms energy: -727.941834 where: bonds (distance) C4'-P energy: -140.800 bonds (distance) P-C4' energy: -135.784 flat angles C4'-P-C4' energy: -153.200 flat angles P-C4'-P energy: -104.106 tors. eta vs tors. theta energy: -194.051 Dist. restrs. and SS energy: 10.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -2207.135974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.135974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.942770 (E_RNA) where: Base-Base interactions energy: -1550.224 where: short stacking energy: -676.904 Base-Backbone interact. energy: 1.888 local terms energy: -666.606439 where: bonds (distance) C4'-P energy: -126.667 bonds (distance) P-C4' energy: -126.738 flat angles C4'-P-C4' energy: -128.909 flat angles P-C4'-P energy: -95.732 tors. eta vs tors. theta energy: -188.561 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -2189.567707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.567707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.600357 (E_RNA) where: Base-Base interactions energy: -1548.053 where: short stacking energy: -671.352 Base-Backbone interact. energy: -1.765 local terms energy: -644.782768 where: bonds (distance) C4'-P energy: -113.021 bonds (distance) P-C4' energy: -109.377 flat angles C4'-P-C4' energy: -145.448 flat angles P-C4'-P energy: -84.850 tors. eta vs tors. theta energy: -192.086 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -1999.287913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.287913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.694634 (E_RNA) where: Base-Base interactions energy: -1419.065 where: short stacking energy: -596.743 Base-Backbone interact. energy: -2.713 local terms energy: -588.916380 where: bonds (distance) C4'-P energy: -125.003 bonds (distance) P-C4' energy: -108.331 flat angles C4'-P-C4' energy: -131.495 flat angles P-C4'-P energy: -69.873 tors. eta vs tors. theta energy: -154.215 Dist. restrs. and SS energy: 11.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -1851.593213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.593213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.973319 (E_RNA) where: Base-Base interactions energy: -1274.912 where: short stacking energy: -528.110 Base-Backbone interact. energy: -1.189 local terms energy: -593.872405 where: bonds (distance) C4'-P energy: -108.016 bonds (distance) P-C4' energy: -140.154 flat angles C4'-P-C4' energy: -127.229 flat angles P-C4'-P energy: -75.850 tors. eta vs tors. theta energy: -142.623 Dist. restrs. and SS energy: 18.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1790.873516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.873516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.795710 (E_RNA) where: Base-Base interactions energy: -1272.319 where: short stacking energy: -518.942 Base-Backbone interact. energy: -2.444 local terms energy: -529.032586 where: bonds (distance) C4'-P energy: -111.811 bonds (distance) P-C4' energy: -119.486 flat angles C4'-P-C4' energy: -104.215 flat angles P-C4'-P energy: -60.628 tors. eta vs tors. theta energy: -132.892 Dist. restrs. and SS energy: 12.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2539.543460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.543460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.547899 (E_RNA) where: Base-Base interactions energy: -1761.079 where: short stacking energy: -789.116 Base-Backbone interact. energy: -0.598 local terms energy: -787.870867 where: bonds (distance) C4'-P energy: -138.416 bonds (distance) P-C4' energy: -143.416 flat angles C4'-P-C4' energy: -173.848 flat angles P-C4'-P energy: -115.372 tors. eta vs tors. theta energy: -216.819 Dist. restrs. and SS energy: 10.004 (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: 7 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -2411.116035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.116035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.773872 (E_RNA) where: Base-Base interactions energy: -1662.424 where: short stacking energy: -738.482 Base-Backbone interact. energy: -0.984 local terms energy: -752.365457 where: bonds (distance) C4'-P energy: -156.546 bonds (distance) P-C4' energy: -145.115 flat angles C4'-P-C4' energy: -153.245 flat angles P-C4'-P energy: -86.847 tors. eta vs tors. theta energy: -210.612 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -2334.601386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.601386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.512361 (E_RNA) where: Base-Base interactions energy: -1628.101 where: short stacking energy: -709.116 Base-Backbone interact. energy: 0.374 local terms energy: -712.785247 where: bonds (distance) C4'-P energy: -135.436 bonds (distance) P-C4' energy: -134.875 flat angles C4'-P-C4' energy: -149.243 flat angles P-C4'-P energy: -97.086 tors. eta vs tors. theta energy: -196.147 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -2289.435178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.435178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.306775 (E_RNA) where: Base-Base interactions energy: -1589.457 where: short stacking energy: -714.586 Base-Backbone interact. energy: 2.516 local terms energy: -713.365512 where: bonds (distance) C4'-P energy: -128.669 bonds (distance) P-C4' energy: -135.411 flat angles C4'-P-C4' energy: -162.559 flat angles P-C4'-P energy: -97.312 tors. eta vs tors. theta energy: -189.415 Dist. restrs. and SS energy: 10.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -2171.028243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.028243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.114524 (E_RNA) where: Base-Base interactions energy: -1525.642 where: short stacking energy: -635.964 Base-Backbone interact. energy: 4.992 local terms energy: -654.463809 where: bonds (distance) C4'-P energy: -123.153 bonds (distance) P-C4' energy: -116.535 flat angles C4'-P-C4' energy: -133.542 flat angles P-C4'-P energy: -105.399 tors. eta vs tors. theta energy: -175.835 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: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -2050.000620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.000620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.061176 (E_RNA) where: Base-Base interactions energy: -1422.018 where: short stacking energy: -638.105 Base-Backbone interact. energy: -3.458 local terms energy: -639.585605 where: bonds (distance) C4'-P energy: -126.058 bonds (distance) P-C4' energy: -125.015 flat angles C4'-P-C4' energy: -150.507 flat angles P-C4'-P energy: -67.818 tors. eta vs tors. theta energy: -170.188 Dist. restrs. and SS energy: 15.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -1840.900753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.900753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.529371 (E_RNA) where: Base-Base interactions energy: -1322.858 where: short stacking energy: -541.842 Base-Backbone interact. energy: -4.059 local terms energy: -531.612500 where: bonds (distance) C4'-P energy: -102.081 bonds (distance) P-C4' energy: -117.644 flat angles C4'-P-C4' energy: -106.556 flat angles P-C4'-P energy: -67.460 tors. eta vs tors. theta energy: -137.871 Dist. restrs. and SS energy: 17.629 (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: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1719.132352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.132352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.796959 (E_RNA) where: Base-Base interactions energy: -1239.308 where: short stacking energy: -499.043 Base-Backbone interact. energy: 1.881 local terms energy: -493.369856 where: bonds (distance) C4'-P energy: -115.300 bonds (distance) P-C4' energy: -92.599 flat angles C4'-P-C4' energy: -112.223 flat angles P-C4'-P energy: -46.268 tors. eta vs tors. theta energy: -126.979 Dist. restrs. and SS energy: 11.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2530.143056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.143056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.950410 (E_RNA) where: Base-Base interactions energy: -1732.090 where: short stacking energy: -766.854 Base-Backbone interact. energy: -3.723 local terms energy: -805.136663 where: bonds (distance) C4'-P energy: -148.246 bonds (distance) P-C4' energy: -153.217 flat angles C4'-P-C4' energy: -165.596 flat angles P-C4'-P energy: -119.036 tors. eta vs tors. theta energy: -219.041 Dist. restrs. and SS energy: 10.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -2410.511719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.511719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.499084 (E_RNA) where: Base-Base interactions energy: -1678.879 where: short stacking energy: -737.448 Base-Backbone interact. energy: -2.476 local terms energy: -732.145038 where: bonds (distance) C4'-P energy: -135.057 bonds (distance) P-C4' energy: -131.495 flat angles C4'-P-C4' energy: -167.333 flat angles P-C4'-P energy: -93.551 tors. eta vs tors. theta energy: -204.709 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: 2 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -2340.719124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.719124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.747679 (E_RNA) where: Base-Base interactions energy: -1631.797 where: short stacking energy: -687.932 Base-Backbone interact. energy: 4.446 local terms energy: -719.396637 where: bonds (distance) C4'-P energy: -130.058 bonds (distance) P-C4' energy: -140.056 flat angles C4'-P-C4' energy: -171.746 flat angles P-C4'-P energy: -87.859 tors. eta vs tors. theta energy: -189.679 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -2265.460173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.460173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.055596 (E_RNA) where: Base-Base interactions energy: -1596.763 where: short stacking energy: -706.369 Base-Backbone interact. energy: -1.589 local terms energy: -678.703591 where: bonds (distance) C4'-P energy: -123.001 bonds (distance) P-C4' energy: -127.579 flat angles C4'-P-C4' energy: -149.771 flat angles P-C4'-P energy: -88.876 tors. eta vs tors. theta energy: -189.477 Dist. restrs. and SS energy: 11.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -2165.798547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.798547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.249757 (E_RNA) where: Base-Base interactions energy: -1497.992 where: short stacking energy: -654.281 Base-Backbone interact. energy: -3.307 local terms energy: -671.950811 where: bonds (distance) C4'-P energy: -112.123 bonds (distance) P-C4' energy: -121.672 flat angles C4'-P-C4' energy: -150.832 flat angles P-C4'-P energy: -109.908 tors. eta vs tors. theta energy: -177.416 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -2021.375707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.375707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.946540 (E_RNA) where: Base-Base interactions energy: -1429.183 where: short stacking energy: -626.848 Base-Backbone interact. energy: 1.257 local terms energy: -612.020491 where: bonds (distance) C4'-P energy: -128.509 bonds (distance) P-C4' energy: -111.902 flat angles C4'-P-C4' energy: -127.873 flat angles P-C4'-P energy: -79.886 tors. eta vs tors. theta energy: -163.850 Dist. restrs. and SS energy: 18.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -1835.604577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.604577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.978548 (E_RNA) where: Base-Base interactions energy: -1259.799 where: short stacking energy: -520.156 Base-Backbone interact. energy: -4.960 local terms energy: -589.219033 where: bonds (distance) C4'-P energy: -124.788 bonds (distance) P-C4' energy: -126.597 flat angles C4'-P-C4' energy: -127.032 flat angles P-C4'-P energy: -76.223 tors. eta vs tors. theta energy: -134.579 Dist. restrs. and SS energy: 18.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1742.675576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.675576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.969872 (E_RNA) where: Base-Base interactions energy: -1254.933 where: short stacking energy: -500.214 Base-Backbone interact. energy: -1.800 local terms energy: -498.236596 where: bonds (distance) C4'-P energy: -83.406 bonds (distance) P-C4' energy: -140.266 flat angles C4'-P-C4' energy: -75.240 flat angles P-C4'-P energy: -82.696 tors. eta vs tors. theta energy: -116.629 Dist. restrs. and SS energy: 12.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2508.387078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.387078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.142006 (E_RNA) where: Base-Base interactions energy: -1756.261 where: short stacking energy: -757.062 Base-Backbone interact. energy: -3.050 local terms energy: -758.830573 where: bonds (distance) C4'-P energy: -146.920 bonds (distance) P-C4' energy: -136.064 flat angles C4'-P-C4' energy: -162.827 flat angles P-C4'-P energy: -106.330 tors. eta vs tors. theta energy: -206.689 Dist. restrs. and SS energy: 9.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -2413.818638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.818638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.729001 (E_RNA) where: Base-Base interactions energy: -1668.372 where: short stacking energy: -751.568 Base-Backbone interact. energy: -2.258 local terms energy: -747.098842 where: bonds (distance) C4'-P energy: -145.239 bonds (distance) P-C4' energy: -125.398 flat angles C4'-P-C4' energy: -167.924 flat angles P-C4'-P energy: -106.512 tors. eta vs tors. theta energy: -202.026 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: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -2319.143460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.143460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.013829 (E_RNA) where: Base-Base interactions energy: -1607.914 where: short stacking energy: -684.287 Base-Backbone interact. energy: 2.201 local terms energy: -716.300879 where: bonds (distance) C4'-P energy: -130.508 bonds (distance) P-C4' energy: -126.463 flat angles C4'-P-C4' energy: -145.502 flat angles P-C4'-P energy: -116.065 tors. eta vs tors. theta energy: -197.763 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: 4 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -2275.054274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.054274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.663744 (E_RNA) where: Base-Base interactions energy: -1592.476 where: short stacking energy: -689.777 Base-Backbone interact. energy: 0.493 local terms energy: -693.679788 where: bonds (distance) C4'-P energy: -139.821 bonds (distance) P-C4' energy: -129.198 flat angles C4'-P-C4' energy: -140.830 flat angles P-C4'-P energy: -93.360 tors. eta vs tors. theta energy: -190.472 Dist. restrs. and SS energy: 10.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -2184.124306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.124306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.360756 (E_RNA) where: Base-Base interactions energy: -1517.436 where: short stacking energy: -644.748 Base-Backbone interact. energy: -2.741 local terms energy: -670.183486 where: bonds (distance) C4'-P energy: -116.629 bonds (distance) P-C4' energy: -123.690 flat angles C4'-P-C4' energy: -149.164 flat angles P-C4'-P energy: -91.740 tors. eta vs tors. theta energy: -188.961 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -2088.684949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.684949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.699286 (E_RNA) where: Base-Base interactions energy: -1452.678 where: short stacking energy: -619.475 Base-Backbone interact. energy: -1.082 local terms energy: -650.938951 where: bonds (distance) C4'-P energy: -130.778 bonds (distance) P-C4' energy: -128.402 flat angles C4'-P-C4' energy: -124.499 flat angles P-C4'-P energy: -96.407 tors. eta vs tors. theta energy: -170.852 Dist. restrs. and SS energy: 16.014 (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: 8 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -1847.701837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.701837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.496985 (E_RNA) where: Base-Base interactions energy: -1326.014 where: short stacking energy: -547.065 Base-Backbone interact. energy: 1.977 local terms energy: -542.459480 where: bonds (distance) C4'-P energy: -115.686 bonds (distance) P-C4' energy: -115.931 flat angles C4'-P-C4' energy: -120.616 flat angles P-C4'-P energy: -49.127 tors. eta vs tors. theta energy: -141.099 Dist. restrs. and SS energy: 18.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1710.896758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.896758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.597197 (E_RNA) where: Base-Base interactions energy: -1223.994 where: short stacking energy: -483.515 Base-Backbone interact. energy: -2.424 local terms energy: -498.178966 where: bonds (distance) C4'-P energy: -112.449 bonds (distance) P-C4' energy: -84.231 flat angles C4'-P-C4' energy: -100.111 flat angles P-C4'-P energy: -71.859 tors. eta vs tors. theta energy: -129.530 Dist. restrs. and SS energy: 13.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2465.666041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.666041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.073169 (E_RNA) where: Base-Base interactions energy: -1708.743 where: short stacking energy: -738.252 Base-Backbone interact. energy: -1.058 local terms energy: -765.271752 where: bonds (distance) C4'-P energy: -133.768 bonds (distance) P-C4' energy: -153.350 flat angles C4'-P-C4' energy: -166.907 flat angles P-C4'-P energy: -110.260 tors. eta vs tors. theta energy: -200.986 Dist. restrs. and SS energy: 9.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -2370.569480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.569480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.497836 (E_RNA) where: Base-Base interactions energy: -1638.293 where: short stacking energy: -730.156 Base-Backbone interact. energy: -2.304 local terms energy: -735.900296 where: bonds (distance) C4'-P energy: -129.853 bonds (distance) P-C4' energy: -142.489 flat angles C4'-P-C4' energy: -151.936 flat angles P-C4'-P energy: -102.208 tors. eta vs tors. theta energy: -209.414 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -2299.216056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.216056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.687035 (E_RNA) where: Base-Base interactions energy: -1598.760 where: short stacking energy: -697.954 Base-Backbone interact. energy: -3.007 local terms energy: -703.920668 where: bonds (distance) C4'-P energy: -116.206 bonds (distance) P-C4' energy: -138.892 flat angles C4'-P-C4' energy: -143.228 flat angles P-C4'-P energy: -105.115 tors. eta vs tors. theta energy: -200.480 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -2201.374540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.374540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.336086 (E_RNA) where: Base-Base interactions energy: -1540.734 where: short stacking energy: -686.707 Base-Backbone interact. energy: -0.136 local terms energy: -671.466418 where: bonds (distance) C4'-P energy: -116.660 bonds (distance) P-C4' energy: -119.747 flat angles C4'-P-C4' energy: -148.253 flat angles P-C4'-P energy: -95.170 tors. eta vs tors. theta energy: -191.637 Dist. restrs. and SS energy: 10.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -2163.002684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.002684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.393004 (E_RNA) where: Base-Base interactions energy: -1538.535 where: short stacking energy: -663.104 Base-Backbone interact. energy: -1.260 local terms energy: -632.597449 where: bonds (distance) C4'-P energy: -94.736 bonds (distance) P-C4' energy: -124.529 flat angles C4'-P-C4' energy: -144.247 flat angles P-C4'-P energy: -78.415 tors. eta vs tors. theta energy: -190.670 Dist. restrs. and SS energy: 9.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -2087.039745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.039745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.296696 (E_RNA) where: Base-Base interactions energy: -1447.496 where: short stacking energy: -605.078 Base-Backbone interact. energy: 5.539 local terms energy: -659.339828 where: bonds (distance) C4'-P energy: -131.217 bonds (distance) P-C4' energy: -123.850 flat angles C4'-P-C4' energy: -135.281 flat angles P-C4'-P energy: -101.865 tors. eta vs tors. theta energy: -167.126 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: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -1902.245935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.245935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.049357 (E_RNA) where: Base-Base interactions energy: -1314.249 where: short stacking energy: -551.320 Base-Backbone interact. energy: 2.868 local terms energy: -608.667851 where: bonds (distance) C4'-P energy: -106.300 bonds (distance) P-C4' energy: -115.596 flat angles C4'-P-C4' energy: -142.060 flat angles P-C4'-P energy: -91.306 tors. eta vs tors. theta energy: -153.404 Dist. restrs. and SS energy: 17.803 (S_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: 476 Temperature: 1.350000 Total energy: -1744.268797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.268797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.199196 (E_RNA) where: Base-Base interactions energy: -1231.625 where: short stacking energy: -488.942 Base-Backbone interact. energy: 1.183 local terms energy: -525.756713 where: bonds (distance) C4'-P energy: -88.312 bonds (distance) P-C4' energy: -114.061 flat angles C4'-P-C4' energy: -104.611 flat angles P-C4'-P energy: -79.987 tors. eta vs tors. theta energy: -138.787 Dist. restrs. and SS energy: 11.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2487.155624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.155624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.990424 (E_RNA) where: Base-Base interactions energy: -1717.027 where: short stacking energy: -746.053 Base-Backbone interact. energy: -1.843 local terms energy: -777.120621 where: bonds (distance) C4'-P energy: -146.797 bonds (distance) P-C4' energy: -148.559 flat angles C4'-P-C4' energy: -164.727 flat angles P-C4'-P energy: -115.771 tors. eta vs tors. theta energy: -201.267 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -2385.972781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.972781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.978309 (E_RNA) where: Base-Base interactions energy: -1651.339 where: short stacking energy: -746.890 Base-Backbone interact. energy: -2.683 local terms energy: -737.956623 where: bonds (distance) C4'-P energy: -137.066 bonds (distance) P-C4' energy: -135.152 flat angles C4'-P-C4' energy: -153.394 flat angles P-C4'-P energy: -105.394 tors. eta vs tors. theta energy: -206.951 Dist. restrs. and SS energy: 6.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -2319.665328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.665328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.692274 (E_RNA) where: Base-Base interactions energy: -1598.611 where: short stacking energy: -705.695 Base-Backbone interact. energy: -1.672 local terms energy: -726.408853 where: bonds (distance) C4'-P energy: -139.657 bonds (distance) P-C4' energy: -133.037 flat angles C4'-P-C4' energy: -154.028 flat angles P-C4'-P energy: -108.657 tors. eta vs tors. theta energy: -191.030 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -2277.660403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.660403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.452386 (E_RNA) where: Base-Base interactions energy: -1571.519 where: short stacking energy: -698.183 Base-Backbone interact. energy: -0.933 local terms energy: -712.000611 where: bonds (distance) C4'-P energy: -117.384 bonds (distance) P-C4' energy: -138.245 flat angles C4'-P-C4' energy: -147.713 flat angles P-C4'-P energy: -112.625 tors. eta vs tors. theta energy: -196.034 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: 477 Temperature: 1.157143 Total energy: -2170.810902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.810902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.800854 (E_RNA) where: Base-Base interactions energy: -1515.393 where: short stacking energy: -668.391 Base-Backbone interact. energy: 3.162 local terms energy: -670.569886 where: bonds (distance) C4'-P energy: -118.187 bonds (distance) P-C4' energy: -128.037 flat angles C4'-P-C4' energy: -134.258 flat angles P-C4'-P energy: -91.496 tors. eta vs tors. theta energy: -198.593 Dist. restrs. and SS energy: 11.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -2063.702856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.702856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.561221 (E_RNA) where: Base-Base interactions energy: -1475.648 where: short stacking energy: -641.033 Base-Backbone interact. energy: -1.745 local terms energy: -599.168058 where: bonds (distance) C4'-P energy: -101.069 bonds (distance) P-C4' energy: -106.033 flat angles C4'-P-C4' energy: -135.097 flat angles P-C4'-P energy: -77.526 tors. eta vs tors. theta energy: -179.443 Dist. restrs. and SS energy: 12.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -1923.813038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.813038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.365136 (E_RNA) where: Base-Base interactions energy: -1373.123 where: short stacking energy: -581.183 Base-Backbone interact. energy: -1.523 local terms energy: -563.719899 where: bonds (distance) C4'-P energy: -121.290 bonds (distance) P-C4' energy: -129.604 flat angles C4'-P-C4' energy: -134.836 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -137.407 Dist. restrs. and SS energy: 14.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1695.998212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.998212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.150748 (E_RNA) where: Base-Base interactions energy: -1193.957 where: short stacking energy: -495.067 Base-Backbone interact. energy: -1.553 local terms energy: -512.640925 where: bonds (distance) C4'-P energy: -101.841 bonds (distance) P-C4' energy: -101.934 flat angles C4'-P-C4' energy: -128.943 flat angles P-C4'-P energy: -54.274 tors. eta vs tors. theta energy: -125.649 Dist. restrs. and SS energy: 12.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2511.195761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.195761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.709919 (E_RNA) where: Base-Base interactions energy: -1758.704 where: short stacking energy: -783.284 Base-Backbone interact. energy: 0.126 local terms energy: -762.131399 where: bonds (distance) C4'-P energy: -139.837 bonds (distance) P-C4' energy: -146.113 flat angles C4'-P-C4' energy: -154.967 flat angles P-C4'-P energy: -99.821 tors. eta vs tors. theta energy: -221.393 Dist. restrs. and SS energy: 9.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -2452.591791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.591791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.829391 (E_RNA) where: Base-Base interactions energy: -1667.075 where: short stacking energy: -755.838 Base-Backbone interact. energy: -1.850 local terms energy: -787.904276 where: bonds (distance) C4'-P energy: -148.964 bonds (distance) P-C4' energy: -138.901 flat angles C4'-P-C4' energy: -166.097 flat angles P-C4'-P energy: -109.760 tors. eta vs tors. theta energy: -224.181 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: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -2307.302244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.302244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.046696 (E_RNA) where: Base-Base interactions energy: -1600.025 where: short stacking energy: -703.238 Base-Backbone interact. energy: -1.188 local terms energy: -715.833586 where: bonds (distance) C4'-P energy: -116.793 bonds (distance) P-C4' energy: -137.035 flat angles C4'-P-C4' energy: -155.324 flat angles P-C4'-P energy: -110.421 tors. eta vs tors. theta energy: -196.262 Dist. restrs. and SS energy: 9.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -2277.410098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.410098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.768069 (E_RNA) where: Base-Base interactions energy: -1590.093 where: short stacking energy: -678.399 Base-Backbone interact. energy: -1.144 local terms energy: -692.531739 where: bonds (distance) C4'-P energy: -134.067 bonds (distance) P-C4' energy: -130.022 flat angles C4'-P-C4' energy: -129.247 flat angles P-C4'-P energy: -111.638 tors. eta vs tors. theta energy: -187.558 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -2089.032818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.032818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.570610 (E_RNA) where: Base-Base interactions energy: -1456.329 where: short stacking energy: -621.414 Base-Backbone interact. energy: -1.700 local terms energy: -645.541980 where: bonds (distance) C4'-P energy: -121.989 bonds (distance) P-C4' energy: -134.931 flat angles C4'-P-C4' energy: -150.646 flat angles P-C4'-P energy: -75.160 tors. eta vs tors. theta energy: -162.816 Dist. restrs. and SS energy: 14.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -2087.785697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.785697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.429623 (E_RNA) where: Base-Base interactions energy: -1462.953 where: short stacking energy: -629.164 Base-Backbone interact. energy: -1.521 local terms energy: -637.955259 where: bonds (distance) C4'-P energy: -108.411 bonds (distance) P-C4' energy: -106.753 flat angles C4'-P-C4' energy: -140.970 flat angles P-C4'-P energy: -97.951 tors. eta vs tors. theta energy: -183.870 Dist. restrs. and SS energy: 14.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -1889.718663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.718663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.844853 (E_RNA) where: Base-Base interactions energy: -1327.192 where: short stacking energy: -581.118 Base-Backbone interact. energy: 0.145 local terms energy: -591.797951 where: bonds (distance) C4'-P energy: -120.072 bonds (distance) P-C4' energy: -124.399 flat angles C4'-P-C4' energy: -121.365 flat angles P-C4'-P energy: -71.527 tors. eta vs tors. theta energy: -154.434 Dist. restrs. and SS energy: 29.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1746.496391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.496391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.609847 (E_RNA) where: Base-Base interactions energy: -1197.188 where: short stacking energy: -472.153 Base-Backbone interact. energy: -4.135 local terms energy: -557.287091 where: bonds (distance) C4'-P energy: -128.885 bonds (distance) P-C4' energy: -120.373 flat angles C4'-P-C4' energy: -129.400 flat angles P-C4'-P energy: -73.311 tors. eta vs tors. theta energy: -105.318 Dist. restrs. and SS energy: 12.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2482.796496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.796496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.162953 (E_RNA) where: Base-Base interactions energy: -1693.888 where: short stacking energy: -735.441 Base-Backbone interact. energy: -3.747 local terms energy: -793.528289 where: bonds (distance) C4'-P energy: -146.649 bonds (distance) P-C4' energy: -148.938 flat angles C4'-P-C4' energy: -170.996 flat angles P-C4'-P energy: -113.122 tors. eta vs tors. theta energy: -213.823 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -2472.477997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.477997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.507036 (E_RNA) where: Base-Base interactions energy: -1684.548 where: short stacking energy: -753.197 Base-Backbone interact. energy: -0.207 local terms energy: -790.751593 where: bonds (distance) C4'-P energy: -135.606 bonds (distance) P-C4' energy: -144.720 flat angles C4'-P-C4' energy: -161.641 flat angles P-C4'-P energy: -126.508 tors. eta vs tors. theta energy: -222.276 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -2350.865324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.865324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.980524 (E_RNA) where: Base-Base interactions energy: -1631.227 where: short stacking energy: -748.719 Base-Backbone interact. energy: -2.553 local terms energy: -725.200198 where: bonds (distance) C4'-P energy: -133.850 bonds (distance) P-C4' energy: -148.147 flat angles C4'-P-C4' energy: -156.489 flat angles P-C4'-P energy: -84.042 tors. eta vs tors. theta energy: -202.672 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -2274.174277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.174277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.438076 (E_RNA) where: Base-Base interactions energy: -1559.512 where: short stacking energy: -664.590 Base-Backbone interact. energy: -2.621 local terms energy: -718.304747 where: bonds (distance) C4'-P energy: -139.040 bonds (distance) P-C4' energy: -142.597 flat angles C4'-P-C4' energy: -145.603 flat angles P-C4'-P energy: -102.127 tors. eta vs tors. theta energy: -188.938 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -2145.923902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.923902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.621021 (E_RNA) where: Base-Base interactions energy: -1474.271 where: short stacking energy: -635.044 Base-Backbone interact. energy: -1.925 local terms energy: -678.425346 where: bonds (distance) C4'-P energy: -132.982 bonds (distance) P-C4' energy: -132.428 flat angles C4'-P-C4' energy: -146.881 flat angles P-C4'-P energy: -92.321 tors. eta vs tors. theta energy: -173.814 Dist. restrs. and SS energy: 8.697 (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: 4 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -2071.545737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.545737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.833118 (E_RNA) where: Base-Base interactions energy: -1455.706 where: short stacking energy: -623.001 Base-Backbone interact. energy: -2.616 local terms energy: -623.511066 where: bonds (distance) C4'-P energy: -115.141 bonds (distance) P-C4' energy: -113.333 flat angles C4'-P-C4' energy: -143.166 flat angles P-C4'-P energy: -73.694 tors. eta vs tors. theta energy: -178.177 Dist. restrs. and SS energy: 10.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -1965.034416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.034416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.184685 (E_RNA) where: Base-Base interactions energy: -1400.443 where: short stacking energy: -593.805 Base-Backbone interact. energy: 1.448 local terms energy: -583.189601 where: bonds (distance) C4'-P energy: -91.627 bonds (distance) P-C4' energy: -117.694 flat angles C4'-P-C4' energy: -127.623 flat angles P-C4'-P energy: -82.521 tors. eta vs tors. theta energy: -163.724 Dist. restrs. and SS energy: 17.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1774.958010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.958010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.999770 (E_RNA) where: Base-Base interactions energy: -1251.467 where: short stacking energy: -497.695 Base-Backbone interact. energy: -3.024 local terms energy: -538.508531 where: bonds (distance) C4'-P energy: -102.670 bonds (distance) P-C4' energy: -96.761 flat angles C4'-P-C4' energy: -128.662 flat angles P-C4'-P energy: -68.952 tors. eta vs tors. theta energy: -141.463 Dist. restrs. and SS energy: 18.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2477.129052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.129052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.465220 (E_RNA) where: Base-Base interactions energy: -1694.094 where: short stacking energy: -765.748 Base-Backbone interact. energy: -3.812 local terms energy: -782.559056 where: bonds (distance) C4'-P energy: -148.723 bonds (distance) P-C4' energy: -151.018 flat angles C4'-P-C4' energy: -165.082 flat angles P-C4'-P energy: -96.772 tors. eta vs tors. theta energy: -220.965 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: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -2436.388335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.388335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.364013 (E_RNA) where: Base-Base interactions energy: -1713.741 where: short stacking energy: -768.271 Base-Backbone interact. energy: -3.090 local terms energy: -729.532903 where: bonds (distance) C4'-P energy: -135.586 bonds (distance) P-C4' energy: -137.402 flat angles C4'-P-C4' energy: -163.539 flat angles P-C4'-P energy: -95.353 tors. eta vs tors. theta energy: -197.654 Dist. restrs. and SS energy: 9.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -2371.191391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.191391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.875871 (E_RNA) where: Base-Base interactions energy: -1635.029 where: short stacking energy: -701.614 Base-Backbone interact. energy: -1.684 local terms energy: -740.162301 where: bonds (distance) C4'-P energy: -134.552 bonds (distance) P-C4' energy: -141.783 flat angles C4'-P-C4' energy: -167.035 flat angles P-C4'-P energy: -97.476 tors. eta vs tors. theta energy: -199.316 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -2246.663442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.663442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.022873 (E_RNA) where: Base-Base interactions energy: -1568.437 where: short stacking energy: -677.881 Base-Backbone interact. energy: -2.452 local terms energy: -680.134181 where: bonds (distance) C4'-P energy: -121.595 bonds (distance) P-C4' energy: -123.434 flat angles C4'-P-C4' energy: -149.402 flat angles P-C4'-P energy: -96.546 tors. eta vs tors. theta energy: -189.157 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -2146.511308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.511308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.445932 (E_RNA) where: Base-Base interactions energy: -1499.438 where: short stacking energy: -649.069 Base-Backbone interact. energy: -0.302 local terms energy: -653.706582 where: bonds (distance) C4'-P energy: -127.983 bonds (distance) P-C4' energy: -117.989 flat angles C4'-P-C4' energy: -149.169 flat angles P-C4'-P energy: -75.747 tors. eta vs tors. theta energy: -182.820 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: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -2066.716879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.716879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.421579 (E_RNA) where: Base-Base interactions energy: -1415.327 where: short stacking energy: -591.296 Base-Backbone interact. energy: -0.803 local terms energy: -662.291217 where: bonds (distance) C4'-P energy: -126.049 bonds (distance) P-C4' energy: -141.730 flat angles C4'-P-C4' energy: -139.475 flat angles P-C4'-P energy: -82.311 tors. eta vs tors. theta energy: -172.726 Dist. restrs. and SS energy: 11.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -1893.731562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.731562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.535710 (E_RNA) where: Base-Base interactions energy: -1330.840 where: short stacking energy: -604.561 Base-Backbone interact. energy: 5.439 local terms energy: -589.134257 where: bonds (distance) C4'-P energy: -114.276 bonds (distance) P-C4' energy: -107.426 flat angles C4'-P-C4' energy: -132.355 flat angles P-C4'-P energy: -75.564 tors. eta vs tors. theta energy: -159.513 Dist. restrs. and SS energy: 20.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1752.139886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.139886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.935784 (E_RNA) where: Base-Base interactions energy: -1245.849 where: short stacking energy: -522.213 Base-Backbone interact. energy: -2.728 local terms energy: -529.358727 where: bonds (distance) C4'-P energy: -95.564 bonds (distance) P-C4' energy: -111.728 flat angles C4'-P-C4' energy: -129.283 flat angles P-C4'-P energy: -51.939 tors. eta vs tors. theta energy: -140.845 Dist. restrs. and SS energy: 25.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2485.430436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.430436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.925535 (E_RNA) where: Base-Base interactions energy: -1717.095 where: short stacking energy: -759.296 Base-Backbone interact. energy: -2.730 local terms energy: -771.100319 where: bonds (distance) C4'-P energy: -137.733 bonds (distance) P-C4' energy: -142.332 flat angles C4'-P-C4' energy: -166.813 flat angles P-C4'-P energy: -107.874 tors. eta vs tors. theta energy: -216.348 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -2425.480888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.480888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.856019 (E_RNA) where: Base-Base interactions energy: -1686.525 where: short stacking energy: -731.372 Base-Backbone interact. energy: 0.012 local terms energy: -749.343124 where: bonds (distance) C4'-P energy: -133.189 bonds (distance) P-C4' energy: -137.055 flat angles C4'-P-C4' energy: -168.801 flat angles P-C4'-P energy: -102.654 tors. eta vs tors. theta energy: -207.645 Dist. restrs. and SS energy: 10.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -2337.663686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.663686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.869203 (E_RNA) where: Base-Base interactions energy: -1604.987 where: short stacking energy: -732.423 Base-Backbone interact. energy: -0.668 local terms energy: -740.214176 where: bonds (distance) C4'-P energy: -140.423 bonds (distance) P-C4' energy: -126.941 flat angles C4'-P-C4' energy: -164.599 flat angles P-C4'-P energy: -101.181 tors. eta vs tors. theta energy: -207.071 Dist. restrs. and SS energy: 8.206 (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: 2 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -2259.150288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.150288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.220539 (E_RNA) where: Base-Base interactions energy: -1567.756 where: short stacking energy: -685.135 Base-Backbone interact. energy: 2.017 local terms energy: -699.480619 where: bonds (distance) C4'-P energy: -130.463 bonds (distance) P-C4' energy: -151.838 flat angles C4'-P-C4' energy: -146.173 flat angles P-C4'-P energy: -92.715 tors. eta vs tors. theta energy: -178.292 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -2118.159504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.159504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.207767 (E_RNA) where: Base-Base interactions energy: -1484.002 where: short stacking energy: -620.704 Base-Backbone interact. energy: -1.565 local terms energy: -647.641422 where: bonds (distance) C4'-P energy: -111.717 bonds (distance) P-C4' energy: -116.224 flat angles C4'-P-C4' energy: -150.358 flat angles P-C4'-P energy: -100.198 tors. eta vs tors. theta energy: -169.144 Dist. restrs. and SS energy: 15.048 (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: 4 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -2060.975866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.975866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.278734 (E_RNA) where: Base-Base interactions energy: -1431.461 where: short stacking energy: -618.346 Base-Backbone interact. energy: -2.813 local terms energy: -637.004643 where: bonds (distance) C4'-P energy: -130.284 bonds (distance) P-C4' energy: -105.798 flat angles C4'-P-C4' energy: -151.410 flat angles P-C4'-P energy: -83.223 tors. eta vs tors. theta energy: -166.290 Dist. restrs. and SS energy: 10.303 (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: 8 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -1893.041502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.041502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.325491 (E_RNA) where: Base-Base interactions energy: -1292.857 where: short stacking energy: -545.445 Base-Backbone interact. energy: 1.850 local terms energy: -622.318092 where: bonds (distance) C4'-P energy: -140.685 bonds (distance) P-C4' energy: -126.997 flat angles C4'-P-C4' energy: -121.895 flat angles P-C4'-P energy: -84.076 tors. eta vs tors. theta energy: -148.665 Dist. restrs. and SS energy: 20.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1784.417481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.417481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.224296 (E_RNA) where: Base-Base interactions energy: -1273.728 where: short stacking energy: -511.209 Base-Backbone interact. energy: 2.152 local terms energy: -526.648781 where: bonds (distance) C4'-P energy: -102.804 bonds (distance) P-C4' energy: -99.918 flat angles C4'-P-C4' energy: -109.434 flat angles P-C4'-P energy: -71.349 tors. eta vs tors. theta energy: -143.143 Dist. restrs. and SS energy: 13.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2515.392871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.392871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.476036 (E_RNA) where: Base-Base interactions energy: -1743.245 where: short stacking energy: -771.108 Base-Backbone interact. energy: -2.247 local terms energy: -777.983898 where: bonds (distance) C4'-P energy: -147.273 bonds (distance) P-C4' energy: -149.696 flat angles C4'-P-C4' energy: -165.105 flat angles P-C4'-P energy: -94.226 tors. eta vs tors. theta energy: -221.684 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: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -2451.646460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.646460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.555148 (E_RNA) where: Base-Base interactions energy: -1692.421 where: short stacking energy: -751.246 Base-Backbone interact. energy: 0.032 local terms energy: -763.166150 where: bonds (distance) C4'-P energy: -149.470 bonds (distance) P-C4' energy: -135.214 flat angles C4'-P-C4' energy: -168.740 flat angles P-C4'-P energy: -102.712 tors. eta vs tors. theta energy: -207.031 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: 5 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -2339.970630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.970630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.404305 (E_RNA) where: Base-Base interactions energy: -1627.316 where: short stacking energy: -733.122 Base-Backbone interact. energy: -1.088 local terms energy: -716.999508 where: bonds (distance) C4'-P energy: -107.701 bonds (distance) P-C4' energy: -139.625 flat angles C4'-P-C4' energy: -148.144 flat angles P-C4'-P energy: -107.597 tors. eta vs tors. theta energy: -213.933 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -2230.913581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.913581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.888617 (E_RNA) where: Base-Base interactions energy: -1559.876 where: short stacking energy: -669.583 Base-Backbone interact. energy: -0.023 local terms energy: -676.989893 where: bonds (distance) C4'-P energy: -141.497 bonds (distance) P-C4' energy: -128.872 flat angles C4'-P-C4' energy: -135.713 flat angles P-C4'-P energy: -91.025 tors. eta vs tors. theta energy: -179.883 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -2123.556337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.556337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.434370 (E_RNA) where: Base-Base interactions energy: -1435.972 where: short stacking energy: -624.331 Base-Backbone interact. energy: -0.300 local terms energy: -696.162715 where: bonds (distance) C4'-P energy: -124.142 bonds (distance) P-C4' energy: -142.724 flat angles C4'-P-C4' energy: -150.094 flat angles P-C4'-P energy: -94.451 tors. eta vs tors. theta energy: -184.753 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: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -2030.035876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.035876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.284067 (E_RNA) where: Base-Base interactions energy: -1417.784 where: short stacking energy: -583.366 Base-Backbone interact. energy: -0.624 local terms energy: -625.876018 where: bonds (distance) C4'-P energy: -114.059 bonds (distance) P-C4' energy: -116.822 flat angles C4'-P-C4' energy: -131.022 flat angles P-C4'-P energy: -93.530 tors. eta vs tors. theta energy: -170.443 Dist. restrs. and SS energy: 14.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -1894.437860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.437860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.460577 (E_RNA) where: Base-Base interactions energy: -1336.988 where: short stacking energy: -571.963 Base-Backbone interact. energy: -3.641 local terms energy: -569.831202 where: bonds (distance) C4'-P energy: -86.815 bonds (distance) P-C4' energy: -106.518 flat angles C4'-P-C4' energy: -128.618 flat angles P-C4'-P energy: -84.275 tors. eta vs tors. theta energy: -163.605 Dist. restrs. and SS energy: 16.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1679.723709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.723709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.089701 (E_RNA) where: Base-Base interactions energy: -1160.273 where: short stacking energy: -489.682 Base-Backbone interact. energy: -1.108 local terms energy: -544.708910 where: bonds (distance) C4'-P energy: -108.383 bonds (distance) P-C4' energy: -103.295 flat angles C4'-P-C4' energy: -109.434 flat angles P-C4'-P energy: -95.868 tors. eta vs tors. theta energy: -127.729 Dist. restrs. and SS energy: 26.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2502.203239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.203239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.014419 (E_RNA) where: Base-Base interactions energy: -1748.808 where: short stacking energy: -749.996 Base-Backbone interact. energy: -3.712 local terms energy: -758.493782 where: bonds (distance) C4'-P energy: -137.956 bonds (distance) P-C4' energy: -150.413 flat angles C4'-P-C4' energy: -158.353 flat angles P-C4'-P energy: -98.077 tors. eta vs tors. theta energy: -213.695 Dist. restrs. and SS energy: 8.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -2451.579601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.579601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.401876 (E_RNA) where: Base-Base interactions energy: -1692.649 where: short stacking energy: -772.707 Base-Backbone interact. energy: -0.014 local terms energy: -766.738986 where: bonds (distance) C4'-P energy: -116.371 bonds (distance) P-C4' energy: -141.410 flat angles C4'-P-C4' energy: -167.479 flat angles P-C4'-P energy: -114.003 tors. eta vs tors. theta energy: -227.477 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -2316.118634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.118634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.365577 (E_RNA) where: Base-Base interactions energy: -1603.645 where: short stacking energy: -684.492 Base-Backbone interact. energy: -4.379 local terms energy: -713.342048 where: bonds (distance) C4'-P energy: -128.778 bonds (distance) P-C4' energy: -139.159 flat angles C4'-P-C4' energy: -146.272 flat angles P-C4'-P energy: -105.495 tors. eta vs tors. theta energy: -193.639 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: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -2255.132450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.132450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.078083 (E_RNA) where: Base-Base interactions energy: -1584.775 where: short stacking energy: -685.600 Base-Backbone interact. energy: -3.059 local terms energy: -676.243413 where: bonds (distance) C4'-P energy: -119.354 bonds (distance) P-C4' energy: -127.556 flat angles C4'-P-C4' energy: -146.626 flat angles P-C4'-P energy: -98.708 tors. eta vs tors. theta energy: -183.999 Dist. restrs. and SS energy: 8.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -2101.099849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.099849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.387826 (E_RNA) where: Base-Base interactions energy: -1452.014 where: short stacking energy: -648.178 Base-Backbone interact. energy: 0.729 local terms energy: -659.102657 where: bonds (distance) C4'-P energy: -122.056 bonds (distance) P-C4' energy: -145.107 flat angles C4'-P-C4' energy: -136.481 flat angles P-C4'-P energy: -85.819 tors. eta vs tors. theta energy: -169.639 Dist. restrs. and SS energy: 9.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -2006.023572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.023572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.389670 (E_RNA) where: Base-Base interactions energy: -1409.012 where: short stacking energy: -597.002 Base-Backbone interact. energy: -1.634 local terms energy: -611.743213 where: bonds (distance) C4'-P energy: -113.333 bonds (distance) P-C4' energy: -104.320 flat angles C4'-P-C4' energy: -143.949 flat angles P-C4'-P energy: -80.914 tors. eta vs tors. theta energy: -169.227 Dist. restrs. and SS energy: 16.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -1899.988363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.988363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.667583 (E_RNA) where: Base-Base interactions energy: -1313.244 where: short stacking energy: -574.831 Base-Backbone interact. energy: -5.168 local terms energy: -602.255926 where: bonds (distance) C4'-P energy: -104.624 bonds (distance) P-C4' energy: -127.146 flat angles C4'-P-C4' energy: -119.075 flat angles P-C4'-P energy: -79.014 tors. eta vs tors. theta energy: -172.398 Dist. restrs. and SS energy: 20.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1680.714453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.714453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.339153 (E_RNA) where: Base-Base interactions energy: -1174.012 where: short stacking energy: -503.956 Base-Backbone interact. energy: -2.732 local terms energy: -531.595433 where: bonds (distance) C4'-P energy: -97.374 bonds (distance) P-C4' energy: -109.172 flat angles C4'-P-C4' energy: -105.053 flat angles P-C4'-P energy: -95.890 tors. eta vs tors. theta energy: -124.105 Dist. restrs. and SS energy: 27.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2496.681124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.681124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.516020 (E_RNA) where: Base-Base interactions energy: -1745.415 where: short stacking energy: -769.817 Base-Backbone interact. energy: -0.680 local terms energy: -759.421190 where: bonds (distance) C4'-P energy: -137.480 bonds (distance) P-C4' energy: -135.347 flat angles C4'-P-C4' energy: -159.750 flat angles P-C4'-P energy: -113.359 tors. eta vs tors. theta energy: -213.485 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -2475.381388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.381388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.527889 (E_RNA) where: Base-Base interactions energy: -1703.294 where: short stacking energy: -782.514 Base-Backbone interact. energy: -0.955 local terms energy: -777.279310 where: bonds (distance) C4'-P energy: -139.141 bonds (distance) P-C4' energy: -142.123 flat angles C4'-P-C4' energy: -166.951 flat angles P-C4'-P energy: -102.629 tors. eta vs tors. theta energy: -226.436 Dist. restrs. and SS energy: 6.147 (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: 2 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -2327.585983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.585983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.066452 (E_RNA) where: Base-Base interactions energy: -1613.926 where: short stacking energy: -697.001 Base-Backbone interact. energy: -1.171 local terms energy: -719.969357 where: bonds (distance) C4'-P energy: -137.421 bonds (distance) P-C4' energy: -136.288 flat angles C4'-P-C4' energy: -157.952 flat angles P-C4'-P energy: -98.703 tors. eta vs tors. theta energy: -189.605 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -2213.952558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.952558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.099886 (E_RNA) where: Base-Base interactions energy: -1517.886 where: short stacking energy: -652.454 Base-Backbone interact. energy: -2.956 local terms energy: -705.258457 where: bonds (distance) C4'-P energy: -136.324 bonds (distance) P-C4' energy: -124.853 flat angles C4'-P-C4' energy: -148.549 flat angles P-C4'-P energy: -99.030 tors. eta vs tors. theta energy: -196.502 Dist. restrs. and SS energy: 12.147 (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: 484 Temperature: 1.157143 Total energy: -2104.538300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.538300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.453040 (E_RNA) where: Base-Base interactions energy: -1470.424 where: short stacking energy: -643.032 Base-Backbone interact. energy: -1.340 local terms energy: -638.688573 where: bonds (distance) C4'-P energy: -123.784 bonds (distance) P-C4' energy: -139.038 flat angles C4'-P-C4' energy: -127.999 flat angles P-C4'-P energy: -73.984 tors. eta vs tors. theta energy: -173.883 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: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -1998.563859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.563859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.208159 (E_RNA) where: Base-Base interactions energy: -1365.583 where: short stacking energy: -566.534 Base-Backbone interact. energy: -2.916 local terms energy: -646.709164 where: bonds (distance) C4'-P energy: -122.006 bonds (distance) P-C4' energy: -131.868 flat angles C4'-P-C4' energy: -144.655 flat angles P-C4'-P energy: -83.014 tors. eta vs tors. theta energy: -165.166 Dist. restrs. and SS energy: 16.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -1861.002030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.002030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.731427 (E_RNA) where: Base-Base interactions energy: -1315.823 where: short stacking energy: -561.890 Base-Backbone interact. energy: -0.757 local terms energy: -564.151210 where: bonds (distance) C4'-P energy: -119.355 bonds (distance) P-C4' energy: -108.649 flat angles C4'-P-C4' energy: -114.543 flat angles P-C4'-P energy: -85.686 tors. eta vs tors. theta energy: -135.918 Dist. restrs. and SS energy: 19.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1811.898781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.898781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.798755 (E_RNA) where: Base-Base interactions energy: -1295.106 where: short stacking energy: -564.163 Base-Backbone interact. energy: -1.437 local terms energy: -537.255973 where: bonds (distance) C4'-P energy: -106.083 bonds (distance) P-C4' energy: -124.773 flat angles C4'-P-C4' energy: -107.269 flat angles P-C4'-P energy: -55.898 tors. eta vs tors. theta energy: -143.232 Dist. restrs. and SS energy: 21.900 (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: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2494.643131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.643131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.948898 (E_RNA) where: Base-Base interactions energy: -1710.206 where: short stacking energy: -767.944 Base-Backbone interact. energy: -4.738 local terms energy: -792.004981 where: bonds (distance) C4'-P energy: -143.624 bonds (distance) P-C4' energy: -144.022 flat angles C4'-P-C4' energy: -172.026 flat angles P-C4'-P energy: -105.880 tors. eta vs tors. theta energy: -226.453 Dist. restrs. and SS energy: 12.306 (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: 7 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -2470.811107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.811107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.248461 (E_RNA) where: Base-Base interactions energy: -1683.234 where: short stacking energy: -754.209 Base-Backbone interact. energy: -0.557 local terms energy: -790.457896 where: bonds (distance) C4'-P energy: -151.522 bonds (distance) P-C4' energy: -143.670 flat angles C4'-P-C4' energy: -179.924 flat angles P-C4'-P energy: -98.475 tors. eta vs tors. theta energy: -216.867 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: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -2317.313794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.313794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.831420 (E_RNA) where: Base-Base interactions energy: -1636.268 where: short stacking energy: -707.532 Base-Backbone interact. energy: -0.575 local terms energy: -688.987644 where: bonds (distance) C4'-P energy: -127.190 bonds (distance) P-C4' energy: -122.778 flat angles C4'-P-C4' energy: -154.963 flat angles P-C4'-P energy: -91.619 tors. eta vs tors. theta energy: -192.437 Dist. restrs. and SS energy: 8.518 (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: 5 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -2249.908117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.908117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.215375 (E_RNA) where: Base-Base interactions energy: -1547.030 where: short stacking energy: -680.142 Base-Backbone interact. energy: 2.857 local terms energy: -717.042852 where: bonds (distance) C4'-P energy: -129.255 bonds (distance) P-C4' energy: -150.973 flat angles C4'-P-C4' energy: -153.199 flat angles P-C4'-P energy: -97.911 tors. eta vs tors. theta energy: -185.705 Dist. restrs. and SS energy: 11.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -2078.348636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.348636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.525663 (E_RNA) where: Base-Base interactions energy: -1465.518 where: short stacking energy: -633.842 Base-Backbone interact. energy: -1.042 local terms energy: -628.964882 where: bonds (distance) C4'-P energy: -112.273 bonds (distance) P-C4' energy: -135.288 flat angles C4'-P-C4' energy: -135.992 flat angles P-C4'-P energy: -76.226 tors. eta vs tors. theta energy: -169.187 Dist. restrs. and SS energy: 17.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -2054.378679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.378679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.079845 (E_RNA) where: Base-Base interactions energy: -1440.586 where: short stacking energy: -610.251 Base-Backbone interact. energy: 0.847 local terms energy: -626.340832 where: bonds (distance) C4'-P energy: -125.700 bonds (distance) P-C4' energy: -138.709 flat angles C4'-P-C4' energy: -130.491 flat angles P-C4'-P energy: -62.953 tors. eta vs tors. theta energy: -168.488 Dist. restrs. and SS energy: 11.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -1814.539909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.539909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.423960 (E_RNA) where: Base-Base interactions energy: -1270.489 where: short stacking energy: -547.036 Base-Backbone interact. energy: 0.958 local terms energy: -568.893139 where: bonds (distance) C4'-P energy: -91.192 bonds (distance) P-C4' energy: -130.075 flat angles C4'-P-C4' energy: -137.787 flat angles P-C4'-P energy: -71.222 tors. eta vs tors. theta energy: -138.618 Dist. restrs. and SS energy: 23.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1770.071116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.071116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.509366 (E_RNA) where: Base-Base interactions energy: -1245.006 where: short stacking energy: -495.153 Base-Backbone interact. energy: -1.631 local terms energy: -549.872188 where: bonds (distance) C4'-P energy: -110.790 bonds (distance) P-C4' energy: -116.484 flat angles C4'-P-C4' energy: -120.342 flat angles P-C4'-P energy: -56.836 tors. eta vs tors. theta energy: -145.420 Dist. restrs. and SS energy: 26.438 (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: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2494.866782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.866782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.710261 (E_RNA) where: Base-Base interactions energy: -1732.444 where: short stacking energy: -771.716 Base-Backbone interact. energy: -2.131 local terms energy: -770.135908 where: bonds (distance) C4'-P energy: -139.536 bonds (distance) P-C4' energy: -146.836 flat angles C4'-P-C4' energy: -158.604 flat angles P-C4'-P energy: -109.247 tors. eta vs tors. theta energy: -215.913 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: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -2435.022568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.022568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.118200 (E_RNA) where: Base-Base interactions energy: -1691.554 where: short stacking energy: -750.345 Base-Backbone interact. energy: -1.622 local terms energy: -747.942342 where: bonds (distance) C4'-P energy: -117.044 bonds (distance) P-C4' energy: -144.295 flat angles C4'-P-C4' energy: -164.177 flat angles P-C4'-P energy: -102.277 tors. eta vs tors. theta energy: -220.149 Dist. restrs. and SS energy: 6.096 (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: 486 Temperature: 1.028571 Total energy: -2303.419354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.419354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.718561 (E_RNA) where: Base-Base interactions energy: -1590.463 where: short stacking energy: -696.117 Base-Backbone interact. energy: -3.336 local terms energy: -714.919932 where: bonds (distance) C4'-P energy: -130.391 bonds (distance) P-C4' energy: -144.811 flat angles C4'-P-C4' energy: -161.786 flat angles P-C4'-P energy: -85.579 tors. eta vs tors. theta energy: -192.352 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -2253.901206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.901206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.120215 (E_RNA) where: Base-Base interactions energy: -1572.490 where: short stacking energy: -706.920 Base-Backbone interact. energy: -4.512 local terms energy: -684.118220 where: bonds (distance) C4'-P energy: -123.538 bonds (distance) P-C4' energy: -126.402 flat angles C4'-P-C4' energy: -146.873 flat angles P-C4'-P energy: -94.681 tors. eta vs tors. theta energy: -192.624 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -2159.682618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.682618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.159136 (E_RNA) where: Base-Base interactions energy: -1493.625 where: short stacking energy: -644.529 Base-Backbone interact. energy: -0.828 local terms energy: -672.706195 where: bonds (distance) C4'-P energy: -121.617 bonds (distance) P-C4' energy: -138.715 flat angles C4'-P-C4' energy: -137.965 flat angles P-C4'-P energy: -93.162 tors. eta vs tors. theta energy: -181.247 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -1995.661581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.661581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.588905 (E_RNA) where: Base-Base interactions energy: -1391.689 where: short stacking energy: -567.700 Base-Backbone interact. energy: -1.756 local terms energy: -618.143452 where: bonds (distance) C4'-P energy: -106.162 bonds (distance) P-C4' energy: -124.269 flat angles C4'-P-C4' energy: -143.867 flat angles P-C4'-P energy: -90.823 tors. eta vs tors. theta energy: -153.022 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: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -1835.246123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.246123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.314273 (E_RNA) where: Base-Base interactions energy: -1296.054 where: short stacking energy: -550.014 Base-Backbone interact. energy: -1.662 local terms energy: -560.598008 where: bonds (distance) C4'-P energy: -105.192 bonds (distance) P-C4' energy: -97.005 flat angles C4'-P-C4' energy: -132.705 flat angles P-C4'-P energy: -70.583 tors. eta vs tors. theta energy: -155.114 Dist. restrs. and SS energy: 23.068 (S_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: 486 Temperature: 1.350000 Total energy: -1776.132797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.132797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.184957 (E_RNA) where: Base-Base interactions energy: -1222.114 where: short stacking energy: -519.034 Base-Backbone interact. energy: -3.034 local terms energy: -571.036451 where: bonds (distance) C4'-P energy: -112.103 bonds (distance) P-C4' energy: -110.348 flat angles C4'-P-C4' energy: -126.950 flat angles P-C4'-P energy: -84.508 tors. eta vs tors. theta energy: -137.128 Dist. restrs. and SS energy: 20.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2518.378605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.378605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.428817 (E_RNA) where: Base-Base interactions energy: -1741.696 where: short stacking energy: -772.239 Base-Backbone interact. energy: -0.018 local terms energy: -786.714878 where: bonds (distance) C4'-P energy: -140.440 bonds (distance) P-C4' energy: -148.263 flat angles C4'-P-C4' energy: -164.007 flat angles P-C4'-P energy: -110.401 tors. eta vs tors. theta energy: -223.605 Dist. restrs. and SS energy: 10.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -2447.258049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.258049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.868685 (E_RNA) where: Base-Base interactions energy: -1693.721 where: short stacking energy: -744.476 Base-Backbone interact. energy: -3.674 local terms energy: -755.473564 where: bonds (distance) C4'-P energy: -135.012 bonds (distance) P-C4' energy: -139.654 flat angles C4'-P-C4' energy: -160.087 flat angles P-C4'-P energy: -106.763 tors. eta vs tors. theta energy: -213.958 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -2324.796064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.796064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.018368 (E_RNA) where: Base-Base interactions energy: -1598.876 where: short stacking energy: -721.277 Base-Backbone interact. energy: -1.674 local terms energy: -731.468049 where: bonds (distance) C4'-P energy: -124.896 bonds (distance) P-C4' energy: -139.803 flat angles C4'-P-C4' energy: -162.718 flat angles P-C4'-P energy: -97.040 tors. eta vs tors. theta energy: -207.011 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: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -2251.745515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.745515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.491387 (E_RNA) where: Base-Base interactions energy: -1586.203 where: short stacking energy: -718.816 Base-Backbone interact. energy: -1.009 local terms energy: -674.279063 where: bonds (distance) C4'-P energy: -111.329 bonds (distance) P-C4' energy: -138.443 flat angles C4'-P-C4' energy: -138.010 flat angles P-C4'-P energy: -74.202 tors. eta vs tors. theta energy: -212.295 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -2104.708422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.708422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.686817 (E_RNA) where: Base-Base interactions energy: -1451.131 where: short stacking energy: -630.937 Base-Backbone interact. energy: -2.331 local terms energy: -666.225247 where: bonds (distance) C4'-P energy: -126.524 bonds (distance) P-C4' energy: -126.617 flat angles C4'-P-C4' energy: -135.847 flat angles P-C4'-P energy: -91.991 tors. eta vs tors. theta energy: -185.248 Dist. restrs. and SS energy: 14.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -2045.497325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.497325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.266439 (E_RNA) where: Base-Base interactions energy: -1409.089 where: short stacking energy: -589.724 Base-Backbone interact. energy: 3.195 local terms energy: -650.373113 where: bonds (distance) C4'-P energy: -128.653 bonds (distance) P-C4' energy: -121.957 flat angles C4'-P-C4' energy: -133.593 flat angles P-C4'-P energy: -93.303 tors. eta vs tors. theta energy: -172.867 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: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -1893.691234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.691234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.638857 (E_RNA) where: Base-Base interactions energy: -1329.033 where: short stacking energy: -563.807 Base-Backbone interact. energy: -1.962 local terms energy: -577.644670 where: bonds (distance) C4'-P energy: -99.375 bonds (distance) P-C4' energy: -120.601 flat angles C4'-P-C4' energy: -137.134 flat angles P-C4'-P energy: -62.969 tors. eta vs tors. theta energy: -157.566 Dist. restrs. and SS energy: 14.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1744.015395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.015395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.852872 (E_RNA) where: Base-Base interactions energy: -1235.594 where: short stacking energy: -485.891 Base-Backbone interact. energy: -3.191 local terms energy: -523.067772 where: bonds (distance) C4'-P energy: -96.866 bonds (distance) P-C4' energy: -114.075 flat angles C4'-P-C4' energy: -92.985 flat angles P-C4'-P energy: -82.422 tors. eta vs tors. theta energy: -136.720 Dist. restrs. and SS energy: 17.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2544.228603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.228603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.067063 (E_RNA) where: Base-Base interactions energy: -1768.021 where: short stacking energy: -800.727 Base-Backbone interact. energy: -1.770 local terms energy: -784.275277 where: bonds (distance) C4'-P energy: -141.889 bonds (distance) P-C4' energy: -155.351 flat angles C4'-P-C4' energy: -159.323 flat angles P-C4'-P energy: -111.740 tors. eta vs tors. theta energy: -215.972 Dist. restrs. and SS energy: 9.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -2472.079118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.079118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.915335 (E_RNA) where: Base-Base interactions energy: -1699.367 where: short stacking energy: -737.570 Base-Backbone interact. energy: -2.296 local terms energy: -773.252978 where: bonds (distance) C4'-P energy: -146.373 bonds (distance) P-C4' energy: -138.235 flat angles C4'-P-C4' energy: -163.184 flat angles P-C4'-P energy: -105.593 tors. eta vs tors. theta energy: -219.868 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: 488 Temperature: 1.028571 Total energy: -2363.218465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.218465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.367590 (E_RNA) where: Base-Base interactions energy: -1645.370 where: short stacking energy: -716.668 Base-Backbone interact. energy: -1.271 local terms energy: -723.727090 where: bonds (distance) C4'-P energy: -129.748 bonds (distance) P-C4' energy: -136.138 flat angles C4'-P-C4' energy: -152.254 flat angles P-C4'-P energy: -106.150 tors. eta vs tors. theta energy: -199.437 Dist. restrs. and SS energy: 7.149 (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: 2 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -2281.825273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.825273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.646745 (E_RNA) where: Base-Base interactions energy: -1577.414 where: short stacking energy: -691.001 Base-Backbone interact. energy: -1.606 local terms energy: -712.626866 where: bonds (distance) C4'-P energy: -130.027 bonds (distance) P-C4' energy: -138.725 flat angles C4'-P-C4' energy: -139.558 flat angles P-C4'-P energy: -102.591 tors. eta vs tors. theta energy: -201.725 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -2105.649134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.649134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.580972 (E_RNA) where: Base-Base interactions energy: -1429.252 where: short stacking energy: -593.225 Base-Backbone interact. energy: -1.335 local terms energy: -683.994006 where: bonds (distance) C4'-P energy: -130.982 bonds (distance) P-C4' energy: -135.499 flat angles C4'-P-C4' energy: -151.296 flat angles P-C4'-P energy: -87.107 tors. eta vs tors. theta energy: -179.110 Dist. restrs. and SS energy: 8.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -2020.664332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.664332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.766801 (E_RNA) where: Base-Base interactions energy: -1437.552 where: short stacking energy: -623.045 Base-Backbone interact. energy: 0.329 local terms energy: -599.543985 where: bonds (distance) C4'-P energy: -108.860 bonds (distance) P-C4' energy: -112.436 flat angles C4'-P-C4' energy: -136.938 flat angles P-C4'-P energy: -63.188 tors. eta vs tors. theta energy: -178.122 Dist. restrs. and SS energy: 16.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -1912.127695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.127695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.392552 (E_RNA) where: Base-Base interactions energy: -1332.128 where: short stacking energy: -559.272 Base-Backbone interact. energy: -0.808 local terms energy: -593.457117 where: bonds (distance) C4'-P energy: -121.464 bonds (distance) P-C4' energy: -116.907 flat angles C4'-P-C4' energy: -123.527 flat angles P-C4'-P energy: -77.512 tors. eta vs tors. theta energy: -154.047 Dist. restrs. and SS energy: 14.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1692.633423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.633423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.165189 (E_RNA) where: Base-Base interactions energy: -1207.898 where: short stacking energy: -517.706 Base-Backbone interact. energy: 1.683 local terms energy: -511.950235 where: bonds (distance) C4'-P energy: -100.101 bonds (distance) P-C4' energy: -84.795 flat angles C4'-P-C4' energy: -114.863 flat angles P-C4'-P energy: -79.069 tors. eta vs tors. theta energy: -133.123 Dist. restrs. and SS energy: 25.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2503.960999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.960999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.209886 (E_RNA) where: Base-Base interactions energy: -1742.634 where: short stacking energy: -750.214 Base-Backbone interact. energy: -2.223 local terms energy: -767.352785 where: bonds (distance) C4'-P energy: -144.843 bonds (distance) P-C4' energy: -139.286 flat angles C4'-P-C4' energy: -157.417 flat angles P-C4'-P energy: -112.700 tors. eta vs tors. theta energy: -213.108 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -2439.223052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.223052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.311679 (E_RNA) where: Base-Base interactions energy: -1706.253 where: short stacking energy: -743.638 Base-Backbone interact. energy: -3.042 local terms energy: -737.017441 where: bonds (distance) C4'-P energy: -136.996 bonds (distance) P-C4' energy: -138.468 flat angles C4'-P-C4' energy: -160.587 flat angles P-C4'-P energy: -90.345 tors. eta vs tors. theta energy: -210.620 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -2296.550734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.550734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.251860 (E_RNA) where: Base-Base interactions energy: -1584.731 where: short stacking energy: -685.505 Base-Backbone interact. energy: -0.459 local terms energy: -719.061384 where: bonds (distance) C4'-P energy: -132.621 bonds (distance) P-C4' energy: -140.656 flat angles C4'-P-C4' energy: -151.471 flat angles P-C4'-P energy: -89.760 tors. eta vs tors. theta energy: -204.553 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -2251.587206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.587206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.894929 (E_RNA) where: Base-Base interactions energy: -1549.417 where: short stacking energy: -690.877 Base-Backbone interact. energy: -1.083 local terms energy: -706.395233 where: bonds (distance) C4'-P energy: -127.120 bonds (distance) P-C4' energy: -129.336 flat angles C4'-P-C4' energy: -160.847 flat angles P-C4'-P energy: -96.640 tors. eta vs tors. theta energy: -192.454 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -2142.883405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.883405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.874976 (E_RNA) where: Base-Base interactions energy: -1504.045 where: short stacking energy: -644.127 Base-Backbone interact. energy: -1.902 local terms energy: -647.928086 where: bonds (distance) C4'-P energy: -106.089 bonds (distance) P-C4' energy: -128.226 flat angles C4'-P-C4' energy: -158.546 flat angles P-C4'-P energy: -72.170 tors. eta vs tors. theta energy: -182.897 Dist. restrs. and SS energy: 10.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -2048.748284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.748284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.134360 (E_RNA) where: Base-Base interactions energy: -1447.370 where: short stacking energy: -589.051 Base-Backbone interact. energy: 0.833 local terms energy: -609.597213 where: bonds (distance) C4'-P energy: -111.307 bonds (distance) P-C4' energy: -133.524 flat angles C4'-P-C4' energy: -121.626 flat angles P-C4'-P energy: -75.937 tors. eta vs tors. theta energy: -167.203 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -1902.476502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.476502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.952999 (E_RNA) where: Base-Base interactions energy: -1320.369 where: short stacking energy: -547.106 Base-Backbone interact. energy: -2.510 local terms energy: -596.074761 where: bonds (distance) C4'-P energy: -108.158 bonds (distance) P-C4' energy: -125.899 flat angles C4'-P-C4' energy: -124.519 flat angles P-C4'-P energy: -73.399 tors. eta vs tors. theta energy: -164.100 Dist. restrs. and SS energy: 16.476 (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: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1704.998759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.998759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.893361 (E_RNA) where: Base-Base interactions energy: -1182.929 where: short stacking energy: -473.171 Base-Backbone interact. energy: -2.580 local terms energy: -542.383665 where: bonds (distance) C4'-P energy: -106.105 bonds (distance) P-C4' energy: -129.499 flat angles C4'-P-C4' energy: -107.804 flat angles P-C4'-P energy: -72.923 tors. eta vs tors. theta energy: -126.054 Dist. restrs. and SS energy: 22.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2474.458184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.458184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.480318 (E_RNA) where: Base-Base interactions energy: -1687.323 where: short stacking energy: -734.182 Base-Backbone interact. energy: 0.472 local terms energy: -793.629070 where: bonds (distance) C4'-P energy: -154.967 bonds (distance) P-C4' energy: -146.368 flat angles C4'-P-C4' energy: -163.962 flat angles P-C4'-P energy: -107.838 tors. eta vs tors. theta energy: -220.494 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -2446.988027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.988027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.221372 (E_RNA) where: Base-Base interactions energy: -1710.709 where: short stacking energy: -766.952 Base-Backbone interact. energy: -0.226 local terms energy: -746.286369 where: bonds (distance) C4'-P energy: -134.434 bonds (distance) P-C4' energy: -144.366 flat angles C4'-P-C4' energy: -158.649 flat angles P-C4'-P energy: -91.701 tors. eta vs tors. theta energy: -217.137 Dist. restrs. and SS energy: 10.233 (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: 2 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -2290.473908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.473908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.241592 (E_RNA) where: Base-Base interactions energy: -1594.824 where: short stacking energy: -691.928 Base-Backbone interact. energy: -3.758 local terms energy: -698.659763 where: bonds (distance) C4'-P energy: -124.190 bonds (distance) P-C4' energy: -135.981 flat angles C4'-P-C4' energy: -150.484 flat angles P-C4'-P energy: -99.938 tors. eta vs tors. theta energy: -188.067 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: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -2211.718891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.718891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.797068 (E_RNA) where: Base-Base interactions energy: -1543.675 where: short stacking energy: -677.632 Base-Backbone interact. energy: -1.200 local terms energy: -678.921884 where: bonds (distance) C4'-P energy: -114.899 bonds (distance) P-C4' energy: -126.008 flat angles C4'-P-C4' energy: -152.455 flat angles P-C4'-P energy: -86.584 tors. eta vs tors. theta energy: -198.976 Dist. restrs. and SS energy: 12.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -2139.751378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.751378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.468664 (E_RNA) where: Base-Base interactions energy: -1512.941 where: short stacking energy: -629.111 Base-Backbone interact. energy: -0.346 local terms energy: -636.181814 where: bonds (distance) C4'-P energy: -103.617 bonds (distance) P-C4' energy: -130.593 flat angles C4'-P-C4' energy: -143.557 flat angles P-C4'-P energy: -78.822 tors. eta vs tors. theta energy: -179.593 Dist. restrs. and SS energy: 9.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -2084.106390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.106390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.483903 (E_RNA) where: Base-Base interactions energy: -1463.254 where: short stacking energy: -622.920 Base-Backbone interact. energy: -0.959 local terms energy: -640.270664 where: bonds (distance) C4'-P energy: -125.851 bonds (distance) P-C4' energy: -101.235 flat angles C4'-P-C4' energy: -141.681 flat angles P-C4'-P energy: -92.326 tors. eta vs tors. theta energy: -179.177 Dist. restrs. and SS energy: 20.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -1919.112605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.112605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.104103 (E_RNA) where: Base-Base interactions energy: -1300.353 where: short stacking energy: -566.617 Base-Backbone interact. energy: -3.351 local terms energy: -636.400581 where: bonds (distance) C4'-P energy: -115.629 bonds (distance) P-C4' energy: -126.216 flat angles C4'-P-C4' energy: -136.029 flat angles P-C4'-P energy: -84.607 tors. eta vs tors. theta energy: -173.920 Dist. restrs. and SS energy: 20.991 (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: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1679.160293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.160293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.723144 (E_RNA) where: Base-Base interactions energy: -1205.020 where: short stacking energy: -504.407 Base-Backbone interact. energy: 0.023 local terms energy: -503.725421 where: bonds (distance) C4'-P energy: -86.750 bonds (distance) P-C4' energy: -112.282 flat angles C4'-P-C4' energy: -118.872 flat angles P-C4'-P energy: -62.278 tors. eta vs tors. theta energy: -123.544 Dist. restrs. and SS energy: 29.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2554.086631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.086631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.874155 (E_RNA) where: Base-Base interactions energy: -1756.678 where: short stacking energy: -765.727 Base-Backbone interact. energy: -2.207 local terms energy: -797.989315 where: bonds (distance) C4'-P energy: -154.197 bonds (distance) P-C4' energy: -135.442 flat angles C4'-P-C4' energy: -163.266 flat angles P-C4'-P energy: -124.285 tors. eta vs tors. theta energy: -220.799 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -2448.299561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.299561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.658248 (E_RNA) where: Base-Base interactions energy: -1682.425 where: short stacking energy: -733.079 Base-Backbone interact. energy: 0.641 local terms energy: -776.873879 where: bonds (distance) C4'-P energy: -141.805 bonds (distance) P-C4' energy: -144.605 flat angles C4'-P-C4' energy: -171.585 flat angles P-C4'-P energy: -104.120 tors. eta vs tors. theta energy: -214.758 Dist. restrs. and SS energy: 10.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -2359.656728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.656728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.701331 (E_RNA) where: Base-Base interactions energy: -1627.894 where: short stacking energy: -706.723 Base-Backbone interact. energy: -0.408 local terms energy: -740.398641 where: bonds (distance) C4'-P energy: -136.299 bonds (distance) P-C4' energy: -143.697 flat angles C4'-P-C4' energy: -160.938 flat angles P-C4'-P energy: -107.832 tors. eta vs tors. theta energy: -191.633 Dist. restrs. and SS energy: 9.045 (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: 5 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -2209.770146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.770146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.923919 (E_RNA) where: Base-Base interactions energy: -1535.124 where: short stacking energy: -671.427 Base-Backbone interact. energy: -2.928 local terms energy: -680.872220 where: bonds (distance) C4'-P energy: -126.512 bonds (distance) P-C4' energy: -123.118 flat angles C4'-P-C4' energy: -155.559 flat angles P-C4'-P energy: -83.815 tors. eta vs tors. theta energy: -191.868 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -2178.068490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.068490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.042016 (E_RNA) where: Base-Base interactions energy: -1520.899 where: short stacking energy: -677.756 Base-Backbone interact. energy: 3.081 local terms energy: -668.223899 where: bonds (distance) C4'-P energy: -100.752 bonds (distance) P-C4' energy: -132.803 flat angles C4'-P-C4' energy: -137.883 flat angles P-C4'-P energy: -102.812 tors. eta vs tors. theta energy: -193.975 Dist. restrs. and SS energy: 7.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -2033.044329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.044329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.007931 (E_RNA) where: Base-Base interactions energy: -1421.617 where: short stacking energy: -591.808 Base-Backbone interact. energy: 0.434 local terms energy: -621.824337 where: bonds (distance) C4'-P energy: -118.746 bonds (distance) P-C4' energy: -123.182 flat angles C4'-P-C4' energy: -138.558 flat angles P-C4'-P energy: -86.242 tors. eta vs tors. theta energy: -155.096 Dist. restrs. and SS energy: 9.964 (S_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: 491 Temperature: 1.285714 Total energy: -1880.953986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.953986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.897048 (E_RNA) where: Base-Base interactions energy: -1328.235 where: short stacking energy: -552.727 Base-Backbone interact. energy: -2.496 local terms energy: -565.166630 where: bonds (distance) C4'-P energy: -111.894 bonds (distance) P-C4' energy: -93.485 flat angles C4'-P-C4' energy: -129.979 flat angles P-C4'-P energy: -72.961 tors. eta vs tors. theta energy: -156.848 Dist. restrs. and SS energy: 14.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1661.909035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.909035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.245160 (E_RNA) where: Base-Base interactions energy: -1208.110 where: short stacking energy: -464.049 Base-Backbone interact. energy: 2.920 local terms energy: -477.055235 where: bonds (distance) C4'-P energy: -86.913 bonds (distance) P-C4' energy: -108.354 flat angles C4'-P-C4' energy: -91.099 flat angles P-C4'-P energy: -75.327 tors. eta vs tors. theta energy: -115.361 Dist. restrs. and SS energy: 20.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2559.909728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.909728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.908371 (E_RNA) where: Base-Base interactions energy: -1750.011 where: short stacking energy: -764.362 Base-Backbone interact. energy: -1.784 local terms energy: -813.113250 where: bonds (distance) C4'-P energy: -166.567 bonds (distance) P-C4' energy: -148.241 flat angles C4'-P-C4' energy: -158.379 flat angles P-C4'-P energy: -109.187 tors. eta vs tors. theta energy: -230.739 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -2451.091222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.091222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.762067 (E_RNA) where: Base-Base interactions energy: -1692.724 where: short stacking energy: -738.804 Base-Backbone interact. energy: -2.223 local terms energy: -763.814224 where: bonds (distance) C4'-P energy: -147.076 bonds (distance) P-C4' energy: -121.457 flat angles C4'-P-C4' energy: -162.720 flat angles P-C4'-P energy: -119.692 tors. eta vs tors. theta energy: -212.869 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -2383.621949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.621949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.624267 (E_RNA) where: Base-Base interactions energy: -1644.904 where: short stacking energy: -717.363 Base-Backbone interact. energy: -2.552 local terms energy: -742.168513 where: bonds (distance) C4'-P energy: -140.824 bonds (distance) P-C4' energy: -135.814 flat angles C4'-P-C4' energy: -150.107 flat angles P-C4'-P energy: -115.900 tors. eta vs tors. theta energy: -199.523 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -2183.122666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.122666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.895542 (E_RNA) where: Base-Base interactions energy: -1494.990 where: short stacking energy: -653.653 Base-Backbone interact. energy: -2.538 local terms energy: -694.367410 where: bonds (distance) C4'-P energy: -135.728 bonds (distance) P-C4' energy: -129.697 flat angles C4'-P-C4' energy: -150.069 flat angles P-C4'-P energy: -95.158 tors. eta vs tors. theta energy: -183.716 Dist. restrs. and SS energy: 8.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -2167.153878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.153878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.677420 (E_RNA) where: Base-Base interactions energy: -1501.500 where: short stacking energy: -630.078 Base-Backbone interact. energy: 0.260 local terms energy: -675.437468 where: bonds (distance) C4'-P energy: -122.608 bonds (distance) P-C4' energy: -135.233 flat angles C4'-P-C4' energy: -156.294 flat angles P-C4'-P energy: -83.074 tors. eta vs tors. theta energy: -178.229 Dist. restrs. and SS energy: 9.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -2055.241372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.241372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.118817 (E_RNA) where: Base-Base interactions energy: -1469.313 where: short stacking energy: -617.141 Base-Backbone interact. energy: 4.223 local terms energy: -600.028529 where: bonds (distance) C4'-P energy: -101.328 bonds (distance) P-C4' energy: -115.518 flat angles C4'-P-C4' energy: -148.586 flat angles P-C4'-P energy: -74.772 tors. eta vs tors. theta energy: -159.825 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -1892.223636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.223636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.348421 (E_RNA) where: Base-Base interactions energy: -1338.367 where: short stacking energy: -544.846 Base-Backbone interact. energy: 1.736 local terms energy: -571.716913 where: bonds (distance) C4'-P energy: -102.141 bonds (distance) P-C4' energy: -104.969 flat angles C4'-P-C4' energy: -125.096 flat angles P-C4'-P energy: -87.054 tors. eta vs tors. theta energy: -152.457 Dist. restrs. and SS energy: 16.125 (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: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1733.459349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.459349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.961191 (E_RNA) where: Base-Base interactions energy: -1244.685 where: short stacking energy: -495.635 Base-Backbone interact. energy: -1.151 local terms energy: -507.125404 where: bonds (distance) C4'-P energy: -93.332 bonds (distance) P-C4' energy: -104.182 flat angles C4'-P-C4' energy: -126.060 flat angles P-C4'-P energy: -61.944 tors. eta vs tors. theta energy: -121.608 Dist. restrs. and SS energy: 19.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -2520.353959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.353959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.535629 (E_RNA) where: Base-Base interactions energy: -1728.344 where: short stacking energy: -765.182 Base-Backbone interact. energy: -1.889 local terms energy: -794.303309 where: bonds (distance) C4'-P energy: -146.283 bonds (distance) P-C4' energy: -142.157 flat angles C4'-P-C4' energy: -159.537 flat angles P-C4'-P energy: -123.687 tors. eta vs tors. theta energy: -222.638 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -2453.326688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.326688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.342265 (E_RNA) where: Base-Base interactions energy: -1696.669 where: short stacking energy: -726.239 Base-Backbone interact. energy: 0.617 local terms energy: -765.290657 where: bonds (distance) C4'-P energy: -121.795 bonds (distance) P-C4' energy: -142.316 flat angles C4'-P-C4' energy: -169.311 flat angles P-C4'-P energy: -113.519 tors. eta vs tors. theta energy: -218.349 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -2323.967682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.967682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.981674 (E_RNA) where: Base-Base interactions energy: -1616.270 where: short stacking energy: -737.191 Base-Backbone interact. energy: -1.659 local terms energy: -712.052430 where: bonds (distance) C4'-P energy: -120.258 bonds (distance) P-C4' energy: -148.980 flat angles C4'-P-C4' energy: -150.621 flat angles P-C4'-P energy: -92.734 tors. eta vs tors. theta energy: -199.460 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -2245.970930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.970930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.383021 (E_RNA) where: Base-Base interactions energy: -1555.627 where: short stacking energy: -664.594 Base-Backbone interact. energy: -1.316 local terms energy: -696.440377 where: bonds (distance) C4'-P energy: -147.438 bonds (distance) P-C4' energy: -128.650 flat angles C4'-P-C4' energy: -143.919 flat angles P-C4'-P energy: -80.984 tors. eta vs tors. theta energy: -195.450 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: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -2148.909638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.909638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.112217 (E_RNA) where: Base-Base interactions energy: -1485.780 where: short stacking energy: -635.591 Base-Backbone interact. energy: -4.783 local terms energy: -667.549187 where: bonds (distance) C4'-P energy: -123.517 bonds (distance) P-C4' energy: -127.199 flat angles C4'-P-C4' energy: -137.796 flat angles P-C4'-P energy: -90.745 tors. eta vs tors. theta energy: -188.293 Dist. restrs. and SS energy: 9.203 (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: 3 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -2019.876277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.876277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.172602 (E_RNA) where: Base-Base interactions energy: -1410.757 where: short stacking energy: -599.108 Base-Backbone interact. energy: -1.134 local terms energy: -622.281344 where: bonds (distance) C4'-P energy: -101.731 bonds (distance) P-C4' energy: -128.754 flat angles C4'-P-C4' energy: -150.939 flat angles P-C4'-P energy: -78.094 tors. eta vs tors. theta energy: -162.763 Dist. restrs. and SS energy: 14.296 (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: 8 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -1874.335587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.335587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.394113 (E_RNA) where: Base-Base interactions energy: -1276.912 where: short stacking energy: -544.243 Base-Backbone interact. energy: -0.656 local terms energy: -612.826064 where: bonds (distance) C4'-P energy: -120.967 bonds (distance) P-C4' energy: -138.867 flat angles C4'-P-C4' energy: -130.053 flat angles P-C4'-P energy: -78.030 tors. eta vs tors. theta energy: -144.908 Dist. restrs. and SS energy: 16.059 (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: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1748.064465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.064465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.630672 (E_RNA) where: Base-Base interactions energy: -1259.442 where: short stacking energy: -480.281 Base-Backbone interact. energy: 5.445 local terms energy: -517.633474 where: bonds (distance) C4'-P energy: -99.844 bonds (distance) P-C4' energy: -111.998 flat angles C4'-P-C4' energy: -128.445 flat angles P-C4'-P energy: -60.917 tors. eta vs tors. theta energy: -116.430 Dist. restrs. and SS energy: 23.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -2519.249689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.249689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.308508 (E_RNA) where: Base-Base interactions energy: -1723.841 where: short stacking energy: -756.245 Base-Backbone interact. energy: -3.199 local terms energy: -802.268374 where: bonds (distance) C4'-P energy: -148.104 bonds (distance) P-C4' energy: -145.342 flat angles C4'-P-C4' energy: -181.554 flat angles P-C4'-P energy: -113.329 tors. eta vs tors. theta energy: -213.939 Dist. restrs. and SS energy: 10.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -2468.495569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.495569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.620300 (E_RNA) where: Base-Base interactions energy: -1700.801 where: short stacking energy: -754.630 Base-Backbone interact. energy: -2.038 local terms energy: -770.781414 where: bonds (distance) C4'-P energy: -138.730 bonds (distance) P-C4' energy: -138.532 flat angles C4'-P-C4' energy: -163.374 flat angles P-C4'-P energy: -102.540 tors. eta vs tors. theta energy: -227.605 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: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -2367.303762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.303762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.889871 (E_RNA) where: Base-Base interactions energy: -1661.410 where: short stacking energy: -737.146 Base-Backbone interact. energy: -4.015 local terms energy: -706.464392 where: bonds (distance) C4'-P energy: -140.767 bonds (distance) P-C4' energy: -109.359 flat angles C4'-P-C4' energy: -151.575 flat angles P-C4'-P energy: -105.096 tors. eta vs tors. theta energy: -199.668 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -2233.920139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.920139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.141671 (E_RNA) where: Base-Base interactions energy: -1530.450 where: short stacking energy: -642.435 Base-Backbone interact. energy: -4.287 local terms energy: -706.404669 where: bonds (distance) C4'-P energy: -124.963 bonds (distance) P-C4' energy: -139.757 flat angles C4'-P-C4' energy: -146.024 flat angles P-C4'-P energy: -105.106 tors. eta vs tors. theta energy: -190.555 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: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -2191.113080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.113080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.531641 (E_RNA) where: Base-Base interactions energy: -1525.493 where: short stacking energy: -645.259 Base-Backbone interact. energy: -1.546 local terms energy: -673.493015 where: bonds (distance) C4'-P energy: -126.528 bonds (distance) P-C4' energy: -129.232 flat angles C4'-P-C4' energy: -152.814 flat angles P-C4'-P energy: -76.668 tors. eta vs tors. theta energy: -188.251 Dist. restrs. and SS energy: 9.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -2019.412618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.412618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.946884 (E_RNA) where: Base-Base interactions energy: -1389.252 where: short stacking energy: -608.940 Base-Backbone interact. energy: -1.520 local terms energy: -643.174685 where: bonds (distance) C4'-P energy: -118.791 bonds (distance) P-C4' energy: -118.435 flat angles C4'-P-C4' energy: -153.166 flat angles P-C4'-P energy: -93.822 tors. eta vs tors. theta energy: -158.960 Dist. restrs. and SS energy: 14.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -1933.811656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.811656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.103942 (E_RNA) where: Base-Base interactions energy: -1341.899 where: short stacking energy: -582.665 Base-Backbone interact. energy: -2.935 local terms energy: -607.270004 where: bonds (distance) C4'-P energy: -105.724 bonds (distance) P-C4' energy: -129.574 flat angles C4'-P-C4' energy: -112.584 flat angles P-C4'-P energy: -95.447 tors. eta vs tors. theta energy: -163.941 Dist. restrs. and SS energy: 18.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1654.840413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.840413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.728490 (E_RNA) where: Base-Base interactions energy: -1179.674 where: short stacking energy: -473.315 Base-Backbone interact. energy: 2.945 local terms energy: -502.999707 where: bonds (distance) C4'-P energy: -113.871 bonds (distance) P-C4' energy: -92.682 flat angles C4'-P-C4' energy: -123.797 flat angles P-C4'-P energy: -72.894 tors. eta vs tors. theta energy: -99.756 Dist. restrs. and SS energy: 24.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -2513.664251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.664251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.050932 (E_RNA) where: Base-Base interactions energy: -1738.827 where: short stacking energy: -754.431 Base-Backbone interact. energy: -3.757 local terms energy: -780.466648 where: bonds (distance) C4'-P energy: -146.696 bonds (distance) P-C4' energy: -144.272 flat angles C4'-P-C4' energy: -161.148 flat angles P-C4'-P energy: -110.976 tors. eta vs tors. theta energy: -217.374 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -2489.117934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.117934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.920662 (E_RNA) where: Base-Base interactions energy: -1691.499 where: short stacking energy: -728.502 Base-Backbone interact. energy: -3.796 local terms energy: -796.625549 where: bonds (distance) C4'-P energy: -141.132 bonds (distance) P-C4' energy: -147.660 flat angles C4'-P-C4' energy: -173.818 flat angles P-C4'-P energy: -112.291 tors. eta vs tors. theta energy: -221.725 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -2404.097955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.097955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.553195 (E_RNA) where: Base-Base interactions energy: -1675.890 where: short stacking energy: -741.294 Base-Backbone interact. energy: -0.531 local terms energy: -736.132681 where: bonds (distance) C4'-P energy: -125.278 bonds (distance) P-C4' energy: -131.572 flat angles C4'-P-C4' energy: -165.696 flat angles P-C4'-P energy: -109.215 tors. eta vs tors. theta energy: -204.371 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -2245.563926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.563926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.271192 (E_RNA) where: Base-Base interactions energy: -1566.341 where: short stacking energy: -688.020 Base-Backbone interact. energy: -2.426 local terms energy: -684.503955 where: bonds (distance) C4'-P energy: -117.362 bonds (distance) P-C4' energy: -120.922 flat angles C4'-P-C4' energy: -158.698 flat angles P-C4'-P energy: -93.637 tors. eta vs tors. theta energy: -193.885 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -2132.032583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.032583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.901011 (E_RNA) where: Base-Base interactions energy: -1467.569 where: short stacking energy: -635.820 Base-Backbone interact. energy: -3.580 local terms energy: -672.752625 where: bonds (distance) C4'-P energy: -127.762 bonds (distance) P-C4' energy: -137.504 flat angles C4'-P-C4' energy: -137.924 flat angles P-C4'-P energy: -79.511 tors. eta vs tors. theta energy: -190.051 Dist. restrs. and SS energy: 11.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -1999.751632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.751632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.810940 (E_RNA) where: Base-Base interactions energy: -1400.978 where: short stacking energy: -590.411 Base-Backbone interact. energy: 2.328 local terms energy: -615.160611 where: bonds (distance) C4'-P energy: -121.708 bonds (distance) P-C4' energy: -106.943 flat angles C4'-P-C4' energy: -155.661 flat angles P-C4'-P energy: -73.071 tors. eta vs tors. theta energy: -157.777 Dist. restrs. and SS energy: 14.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -1911.612902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.612902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.401791 (E_RNA) where: Base-Base interactions energy: -1328.223 where: short stacking energy: -566.317 Base-Backbone interact. energy: -3.203 local terms energy: -598.976391 where: bonds (distance) C4'-P energy: -129.552 bonds (distance) P-C4' energy: -113.075 flat angles C4'-P-C4' energy: -123.953 flat angles P-C4'-P energy: -61.594 tors. eta vs tors. theta energy: -170.803 Dist. restrs. and SS energy: 18.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1636.323470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.323470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.692450 (E_RNA) where: Base-Base interactions energy: -1183.632 where: short stacking energy: -487.900 Base-Backbone interact. energy: 4.930 local terms energy: -482.989741 where: bonds (distance) C4'-P energy: -104.789 bonds (distance) P-C4' energy: -106.454 flat angles C4'-P-C4' energy: -95.561 flat angles P-C4'-P energy: -70.753 tors. eta vs tors. theta energy: -105.433 Dist. restrs. and SS energy: 25.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -2563.543418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.543418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.283070 (E_RNA) where: Base-Base interactions energy: -1770.230 where: short stacking energy: -805.324 Base-Backbone interact. energy: -1.949 local terms energy: -801.103892 where: bonds (distance) C4'-P energy: -153.702 bonds (distance) P-C4' energy: -139.544 flat angles C4'-P-C4' energy: -162.236 flat angles P-C4'-P energy: -120.171 tors. eta vs tors. theta energy: -225.451 Dist. restrs. and SS energy: 9.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -2458.836662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.836662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.489728 (E_RNA) where: Base-Base interactions energy: -1701.975 where: short stacking energy: -738.296 Base-Backbone interact. energy: -4.056 local terms energy: -757.457830 where: bonds (distance) C4'-P energy: -151.206 bonds (distance) P-C4' energy: -128.733 flat angles C4'-P-C4' energy: -170.625 flat angles P-C4'-P energy: -93.255 tors. eta vs tors. theta energy: -213.638 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -2365.936861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.936861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.763039 (E_RNA) where: Base-Base interactions energy: -1639.727 where: short stacking energy: -714.352 Base-Backbone interact. energy: -4.484 local terms energy: -729.551353 where: bonds (distance) C4'-P energy: -136.242 bonds (distance) P-C4' energy: -130.516 flat angles C4'-P-C4' energy: -162.678 flat angles P-C4'-P energy: -106.176 tors. eta vs tors. theta energy: -193.939 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -2260.393823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.393823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.258107 (E_RNA) where: Base-Base interactions energy: -1557.031 where: short stacking energy: -658.758 Base-Backbone interact. energy: -3.198 local terms energy: -710.029017 where: bonds (distance) C4'-P energy: -117.803 bonds (distance) P-C4' energy: -129.888 flat angles C4'-P-C4' energy: -160.444 flat angles P-C4'-P energy: -114.152 tors. eta vs tors. theta energy: -187.741 Dist. restrs. and SS energy: 9.864 (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: 5 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -2161.938206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.938206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.808242 (E_RNA) where: Base-Base interactions energy: -1501.103 where: short stacking energy: -649.808 Base-Backbone interact. energy: 0.251 local terms energy: -669.956037 where: bonds (distance) C4'-P energy: -124.900 bonds (distance) P-C4' energy: -127.333 flat angles C4'-P-C4' energy: -132.773 flat angles P-C4'-P energy: -92.572 tors. eta vs tors. theta energy: -192.379 Dist. restrs. and SS energy: 8.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -2030.541354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.541354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.350716 (E_RNA) where: Base-Base interactions energy: -1417.542 where: short stacking energy: -592.275 Base-Backbone interact. energy: -0.768 local terms energy: -624.041012 where: bonds (distance) C4'-P energy: -119.776 bonds (distance) P-C4' energy: -106.037 flat angles C4'-P-C4' energy: -137.912 flat angles P-C4'-P energy: -93.584 tors. eta vs tors. theta energy: -166.732 Dist. restrs. and SS energy: 11.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -1886.623716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.623716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.010432 (E_RNA) where: Base-Base interactions energy: -1314.238 where: short stacking energy: -560.512 Base-Backbone interact. energy: -1.077 local terms energy: -586.695499 where: bonds (distance) C4'-P energy: -100.250 bonds (distance) P-C4' energy: -112.719 flat angles C4'-P-C4' energy: -119.433 flat angles P-C4'-P energy: -95.947 tors. eta vs tors. theta energy: -158.348 Dist. restrs. and SS energy: 15.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1662.680963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.680963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.745536 (E_RNA) where: Base-Base interactions energy: -1176.231 where: short stacking energy: -494.752 Base-Backbone interact. energy: -4.002 local terms energy: -514.512291 where: bonds (distance) C4'-P energy: -115.394 bonds (distance) P-C4' energy: -102.877 flat angles C4'-P-C4' energy: -103.689 flat angles P-C4'-P energy: -66.350 tors. eta vs tors. theta energy: -126.202 Dist. restrs. and SS energy: 32.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -2509.111217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.111217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.251179 (E_RNA) where: Base-Base interactions energy: -1736.945 where: short stacking energy: -762.571 Base-Backbone interact. energy: -3.215 local terms energy: -780.091477 where: bonds (distance) C4'-P energy: -129.924 bonds (distance) P-C4' energy: -155.023 flat angles C4'-P-C4' energy: -165.590 flat angles P-C4'-P energy: -105.925 tors. eta vs tors. theta energy: -223.630 Dist. restrs. and SS energy: 11.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -2430.230640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.230640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.195641 (E_RNA) where: Base-Base interactions energy: -1659.350 where: short stacking energy: -740.073 Base-Backbone interact. energy: -0.776 local terms energy: -774.069518 where: bonds (distance) C4'-P energy: -147.883 bonds (distance) P-C4' energy: -135.781 flat angles C4'-P-C4' energy: -173.023 flat angles P-C4'-P energy: -101.763 tors. eta vs tors. theta energy: -215.620 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: 2 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -2353.616892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.616892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.064705 (E_RNA) where: Base-Base interactions energy: -1621.526 where: short stacking energy: -715.737 Base-Backbone interact. energy: -1.870 local terms energy: -737.668697 where: bonds (distance) C4'-P energy: -138.783 bonds (distance) P-C4' energy: -136.251 flat angles C4'-P-C4' energy: -153.479 flat angles P-C4'-P energy: -106.665 tors. eta vs tors. theta energy: -202.491 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -2278.278897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.278897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.264326 (E_RNA) where: Base-Base interactions energy: -1587.885 where: short stacking energy: -696.641 Base-Backbone interact. energy: -4.199 local terms energy: -694.179922 where: bonds (distance) C4'-P energy: -134.509 bonds (distance) P-C4' energy: -120.122 flat angles C4'-P-C4' energy: -151.558 flat angles P-C4'-P energy: -92.822 tors. eta vs tors. theta energy: -195.170 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -2191.706446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.706446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.813189 (E_RNA) where: Base-Base interactions energy: -1513.515 where: short stacking energy: -647.965 Base-Backbone interact. energy: -1.099 local terms energy: -686.199165 where: bonds (distance) C4'-P energy: -139.995 bonds (distance) P-C4' energy: -125.708 flat angles C4'-P-C4' energy: -143.309 flat angles P-C4'-P energy: -92.536 tors. eta vs tors. theta energy: -184.651 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -2099.018523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.018523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.120611 (E_RNA) where: Base-Base interactions energy: -1456.011 where: short stacking energy: -643.172 Base-Backbone interact. energy: -3.742 local terms energy: -651.367430 where: bonds (distance) C4'-P energy: -126.568 bonds (distance) P-C4' energy: -114.134 flat angles C4'-P-C4' energy: -142.103 flat angles P-C4'-P energy: -95.363 tors. eta vs tors. theta energy: -173.199 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: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -1867.645143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.645143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.775214 (E_RNA) where: Base-Base interactions energy: -1294.106 where: short stacking energy: -521.964 Base-Backbone interact. energy: -2.875 local terms energy: -588.794235 where: bonds (distance) C4'-P energy: -127.860 bonds (distance) P-C4' energy: -142.501 flat angles C4'-P-C4' energy: -110.730 flat angles P-C4'-P energy: -70.194 tors. eta vs tors. theta energy: -137.509 Dist. restrs. and SS energy: 18.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1711.167909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.167909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.290460 (E_RNA) where: Base-Base interactions energy: -1173.222 where: short stacking energy: -488.059 Base-Backbone interact. energy: -4.634 local terms energy: -551.434547 where: bonds (distance) C4'-P energy: -116.397 bonds (distance) P-C4' energy: -105.762 flat angles C4'-P-C4' energy: -129.840 flat angles P-C4'-P energy: -71.557 tors. eta vs tors. theta energy: -127.880 Dist. restrs. and SS energy: 18.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -2497.465010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.465010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.351984 (E_RNA) where: Base-Base interactions energy: -1706.708 where: short stacking energy: -746.317 Base-Backbone interact. energy: 0.005 local terms energy: -799.649414 where: bonds (distance) C4'-P energy: -142.829 bonds (distance) P-C4' energy: -160.143 flat angles C4'-P-C4' energy: -175.143 flat angles P-C4'-P energy: -105.353 tors. eta vs tors. theta energy: -216.182 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -2469.169968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.169968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.399696 (E_RNA) where: Base-Base interactions energy: -1724.323 where: short stacking energy: -778.355 Base-Backbone interact. energy: -1.829 local terms energy: -747.247901 where: bonds (distance) C4'-P energy: -124.338 bonds (distance) P-C4' energy: -135.575 flat angles C4'-P-C4' energy: -174.606 flat angles P-C4'-P energy: -93.005 tors. eta vs tors. theta energy: -219.723 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: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -2321.787816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.787816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.947242 (E_RNA) where: Base-Base interactions energy: -1631.035 where: short stacking energy: -710.672 Base-Backbone interact. energy: 2.239 local terms energy: -702.151325 where: bonds (distance) C4'-P energy: -132.502 bonds (distance) P-C4' energy: -123.682 flat angles C4'-P-C4' energy: -150.118 flat angles P-C4'-P energy: -102.397 tors. eta vs tors. theta energy: -193.452 Dist. restrs. and SS energy: 9.159 (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: 5 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -2243.923166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.923166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.372661 (E_RNA) where: Base-Base interactions energy: -1562.471 where: short stacking energy: -667.958 Base-Backbone interact. energy: -3.561 local terms energy: -684.340788 where: bonds (distance) C4'-P energy: -124.889 bonds (distance) P-C4' energy: -134.885 flat angles C4'-P-C4' energy: -150.922 flat angles P-C4'-P energy: -95.251 tors. eta vs tors. theta energy: -178.394 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -2141.369461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.369461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.890993 (E_RNA) where: Base-Base interactions energy: -1485.684 where: short stacking energy: -635.410 Base-Backbone interact. energy: -4.332 local terms energy: -661.875489 where: bonds (distance) C4'-P energy: -129.896 bonds (distance) P-C4' energy: -129.746 flat angles C4'-P-C4' energy: -139.539 flat angles P-C4'-P energy: -85.012 tors. eta vs tors. theta energy: -177.683 Dist. restrs. and SS energy: 10.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -2041.577916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.577916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.283564 (E_RNA) where: Base-Base interactions energy: -1443.971 where: short stacking energy: -615.758 Base-Backbone interact. energy: -2.147 local terms energy: -605.165358 where: bonds (distance) C4'-P energy: -103.655 bonds (distance) P-C4' energy: -124.565 flat angles C4'-P-C4' energy: -132.302 flat angles P-C4'-P energy: -78.837 tors. eta vs tors. theta energy: -165.808 Dist. restrs. and SS energy: 9.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -1879.684830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.684830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.248634 (E_RNA) where: Base-Base interactions energy: -1323.267 where: short stacking energy: -562.519 Base-Backbone interact. energy: -1.663 local terms energy: -569.318360 where: bonds (distance) C4'-P energy: -80.911 bonds (distance) P-C4' energy: -126.059 flat angles C4'-P-C4' energy: -146.784 flat angles P-C4'-P energy: -62.968 tors. eta vs tors. theta energy: -152.596 Dist. restrs. and SS energy: 14.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1653.522740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.522740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.077113 (E_RNA) where: Base-Base interactions energy: -1164.980 where: short stacking energy: -478.596 Base-Backbone interact. energy: 2.698 local terms energy: -513.795353 where: bonds (distance) C4'-P energy: -98.062 bonds (distance) P-C4' energy: -114.676 flat angles C4'-P-C4' energy: -124.487 flat angles P-C4'-P energy: -64.519 tors. eta vs tors. theta energy: -112.051 Dist. restrs. and SS energy: 22.554 (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: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2464.874844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.874844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.071211 (E_RNA) where: Base-Base interactions energy: -1688.515 where: short stacking energy: -740.960 Base-Backbone interact. energy: -1.419 local terms energy: -786.137438 where: bonds (distance) C4'-P energy: -133.687 bonds (distance) P-C4' energy: -145.695 flat angles C4'-P-C4' energy: -170.902 flat angles P-C4'-P energy: -118.633 tors. eta vs tors. theta energy: -217.222 Dist. restrs. and SS energy: 11.196 (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: 7 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -2495.364854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.364854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.046112 (E_RNA) where: Base-Base interactions energy: -1710.737 where: short stacking energy: -767.956 Base-Backbone interact. energy: -1.438 local terms energy: -787.870799 where: bonds (distance) C4'-P energy: -138.788 bonds (distance) P-C4' energy: -155.821 flat angles C4'-P-C4' energy: -174.943 flat angles P-C4'-P energy: -91.441 tors. eta vs tors. theta energy: -226.877 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: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -2326.722366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.722366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.662414 (E_RNA) where: Base-Base interactions energy: -1598.129 where: short stacking energy: -694.145 Base-Backbone interact. energy: -4.543 local terms energy: -732.990299 where: bonds (distance) C4'-P energy: -134.725 bonds (distance) P-C4' energy: -155.654 flat angles C4'-P-C4' energy: -151.667 flat angles P-C4'-P energy: -104.735 tors. eta vs tors. theta energy: -186.209 Dist. restrs. and SS energy: 8.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -2249.191601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.191601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.186502 (E_RNA) where: Base-Base interactions energy: -1565.570 where: short stacking energy: -695.017 Base-Backbone interact. energy: -1.970 local terms energy: -690.646823 where: bonds (distance) C4'-P energy: -126.355 bonds (distance) P-C4' energy: -141.257 flat angles C4'-P-C4' energy: -146.805 flat angles P-C4'-P energy: -80.134 tors. eta vs tors. theta energy: -196.096 Dist. restrs. and SS energy: 8.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -2181.800023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.800023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.035667 (E_RNA) where: Base-Base interactions energy: -1518.306 where: short stacking energy: -659.046 Base-Backbone interact. energy: 5.911 local terms energy: -677.640667 where: bonds (distance) C4'-P energy: -131.699 bonds (distance) P-C4' energy: -128.314 flat angles C4'-P-C4' energy: -146.399 flat angles P-C4'-P energy: -91.248 tors. eta vs tors. theta energy: -179.981 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -2013.668390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.668390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.664644 (E_RNA) where: Base-Base interactions energy: -1417.074 where: short stacking energy: -608.322 Base-Backbone interact. energy: -4.328 local terms energy: -611.262658 where: bonds (distance) C4'-P energy: -110.193 bonds (distance) P-C4' energy: -132.699 flat angles C4'-P-C4' energy: -122.939 flat angles P-C4'-P energy: -79.590 tors. eta vs tors. theta energy: -165.841 Dist. restrs. and SS energy: 18.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -1832.220034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.220034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.416443 (E_RNA) where: Base-Base interactions energy: -1266.985 where: short stacking energy: -540.658 Base-Backbone interact. energy: -2.876 local terms energy: -592.554987 where: bonds (distance) C4'-P energy: -123.727 bonds (distance) P-C4' energy: -121.036 flat angles C4'-P-C4' energy: -124.237 flat angles P-C4'-P energy: -88.354 tors. eta vs tors. theta energy: -135.200 Dist. restrs. and SS energy: 30.196 (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: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1628.794477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.794477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.253666 (E_RNA) where: Base-Base interactions energy: -1161.552 where: short stacking energy: -475.051 Base-Backbone interact. energy: -3.276 local terms energy: -495.425061 where: bonds (distance) C4'-P energy: -99.193 bonds (distance) P-C4' energy: -96.633 flat angles C4'-P-C4' energy: -126.230 flat angles P-C4'-P energy: -71.431 tors. eta vs tors. theta energy: -101.937 Dist. restrs. and SS energy: 31.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -2553.622907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.622907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.498897 (E_RNA) where: Base-Base interactions energy: -1767.454 where: short stacking energy: -789.578 Base-Backbone interact. energy: -3.355 local terms energy: -792.690267 where: bonds (distance) C4'-P energy: -142.676 bonds (distance) P-C4' energy: -140.363 flat angles C4'-P-C4' energy: -176.658 flat angles P-C4'-P energy: -111.650 tors. eta vs tors. theta energy: -221.344 Dist. restrs. and SS energy: 9.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -2475.452274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.452274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.969722 (E_RNA) where: Base-Base interactions energy: -1702.202 where: short stacking energy: -777.581 Base-Backbone interact. energy: -1.416 local terms energy: -778.352287 where: bonds (distance) C4'-P energy: -126.803 bonds (distance) P-C4' energy: -154.785 flat angles C4'-P-C4' energy: -170.984 flat angles P-C4'-P energy: -97.781 tors. eta vs tors. theta energy: -227.999 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -2323.804996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.804996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.487742 (E_RNA) where: Base-Base interactions energy: -1634.726 where: short stacking energy: -724.071 Base-Backbone interact. energy: -1.837 local terms energy: -696.925034 where: bonds (distance) C4'-P energy: -129.194 bonds (distance) P-C4' energy: -139.709 flat angles C4'-P-C4' energy: -156.511 flat angles P-C4'-P energy: -90.118 tors. eta vs tors. theta energy: -181.394 Dist. restrs. and SS energy: 9.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -2218.764068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.764068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.922659 (E_RNA) where: Base-Base interactions energy: -1554.738 where: short stacking energy: -685.076 Base-Backbone interact. energy: -4.873 local terms energy: -669.311790 where: bonds (distance) C4'-P energy: -110.232 bonds (distance) P-C4' energy: -137.667 flat angles C4'-P-C4' energy: -151.034 flat angles P-C4'-P energy: -87.539 tors. eta vs tors. theta energy: -182.841 Dist. restrs. and SS energy: 10.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -2179.054016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.054016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.565398 (E_RNA) where: Base-Base interactions energy: -1507.426 where: short stacking energy: -649.880 Base-Backbone interact. energy: -1.046 local terms energy: -674.093972 where: bonds (distance) C4'-P energy: -110.260 bonds (distance) P-C4' energy: -146.489 flat angles C4'-P-C4' energy: -151.304 flat angles P-C4'-P energy: -82.972 tors. eta vs tors. theta energy: -183.067 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -1989.224418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.224418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.146239 (E_RNA) where: Base-Base interactions energy: -1417.143 where: short stacking energy: -596.792 Base-Backbone interact. energy: -5.194 local terms energy: -586.808953 where: bonds (distance) C4'-P energy: -122.064 bonds (distance) P-C4' energy: -105.928 flat angles C4'-P-C4' energy: -128.317 flat angles P-C4'-P energy: -75.294 tors. eta vs tors. theta energy: -155.206 Dist. restrs. and SS energy: 19.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -1897.022781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.022781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.437335 (E_RNA) where: Base-Base interactions energy: -1327.988 where: short stacking energy: -580.861 Base-Backbone interact. energy: -2.351 local terms energy: -583.098257 where: bonds (distance) C4'-P energy: -114.326 bonds (distance) P-C4' energy: -114.191 flat angles C4'-P-C4' energy: -135.295 flat angles P-C4'-P energy: -57.028 tors. eta vs tors. theta energy: -162.258 Dist. restrs. and SS energy: 16.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1707.573814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.573814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.088341 (E_RNA) where: Base-Base interactions energy: -1227.661 where: short stacking energy: -514.011 Base-Backbone interact. energy: -1.528 local terms energy: -504.900009 where: bonds (distance) C4'-P energy: -87.921 bonds (distance) P-C4' energy: -93.099 flat angles C4'-P-C4' energy: -103.293 flat angles P-C4'-P energy: -93.423 tors. eta vs tors. theta energy: -127.163 Dist. restrs. and SS energy: 26.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -2556.379118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.379118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.559222 (E_RNA) where: Base-Base interactions energy: -1764.953 where: short stacking energy: -785.632 Base-Backbone interact. energy: -3.798 local terms energy: -798.808248 where: bonds (distance) C4'-P energy: -142.576 bonds (distance) P-C4' energy: -140.766 flat angles C4'-P-C4' energy: -163.631 flat angles P-C4'-P energy: -130.631 tors. eta vs tors. theta energy: -221.204 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: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -2472.574940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.574940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.070737 (E_RNA) where: Base-Base interactions energy: -1687.817 where: short stacking energy: -754.113 Base-Backbone interact. energy: -1.174 local terms energy: -790.079485 where: bonds (distance) C4'-P energy: -144.720 bonds (distance) P-C4' energy: -148.980 flat angles C4'-P-C4' energy: -163.791 flat angles P-C4'-P energy: -106.943 tors. eta vs tors. theta energy: -225.646 Dist. restrs. and SS energy: 6.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -2300.848459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.848459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.611128 (E_RNA) where: Base-Base interactions energy: -1607.935 where: short stacking energy: -712.212 Base-Backbone interact. energy: -4.565 local terms energy: -698.110885 where: bonds (distance) C4'-P energy: -129.095 bonds (distance) P-C4' energy: -127.024 flat angles C4'-P-C4' energy: -151.537 flat angles P-C4'-P energy: -100.403 tors. eta vs tors. theta energy: -190.052 Dist. restrs. and SS energy: 9.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -2265.657653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.657653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.796666 (E_RNA) where: Base-Base interactions energy: -1577.707 where: short stacking energy: -684.968 Base-Backbone interact. energy: -0.935 local terms energy: -701.154527 where: bonds (distance) C4'-P energy: -136.695 bonds (distance) P-C4' energy: -116.114 flat angles C4'-P-C4' energy: -161.221 flat angles P-C4'-P energy: -91.655 tors. eta vs tors. theta energy: -195.470 Dist. restrs. and SS energy: 14.139 (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: 4 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -2184.596434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.596434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.137532 (E_RNA) where: Base-Base interactions energy: -1510.934 where: short stacking energy: -652.238 Base-Backbone interact. energy: 1.460 local terms energy: -682.663323 where: bonds (distance) C4'-P energy: -125.802 bonds (distance) P-C4' energy: -135.815 flat angles C4'-P-C4' energy: -139.427 flat angles P-C4'-P energy: -103.892 tors. eta vs tors. theta energy: -177.728 Dist. restrs. and SS energy: 7.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -1928.958519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.958519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.939738 (E_RNA) where: Base-Base interactions energy: -1334.986 where: short stacking energy: -578.453 Base-Backbone interact. energy: -3.463 local terms energy: -605.491424 where: bonds (distance) C4'-P energy: -104.949 bonds (distance) P-C4' energy: -128.186 flat angles C4'-P-C4' energy: -146.571 flat angles P-C4'-P energy: -64.103 tors. eta vs tors. theta energy: -161.682 Dist. restrs. and SS energy: 14.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -1962.281957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.281957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.860892 (E_RNA) where: Base-Base interactions energy: -1390.395 where: short stacking energy: -587.417 Base-Backbone interact. energy: 0.560 local terms energy: -590.026481 where: bonds (distance) C4'-P energy: -107.218 bonds (distance) P-C4' energy: -118.952 flat angles C4'-P-C4' energy: -128.831 flat angles P-C4'-P energy: -85.841 tors. eta vs tors. theta energy: -149.184 Dist. restrs. and SS energy: 17.579 (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: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1740.135722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.135722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.358836 (E_RNA) where: Base-Base interactions energy: -1246.021 where: short stacking energy: -512.039 Base-Backbone interact. energy: 0.647 local terms energy: -506.984569 where: bonds (distance) C4'-P energy: -104.373 bonds (distance) P-C4' energy: -110.420 flat angles C4'-P-C4' energy: -101.883 flat angles P-C4'-P energy: -58.644 tors. eta vs tors. theta energy: -131.664 Dist. restrs. and SS energy: 12.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 12990617 moves confirmed later: 14258754 all moves confirmed: 27249371 percent of confirmed moves: 34.061714 current total energy: -2466.015658 recalc. total energy: -2466.015658 replica 7 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 13077785 moves confirmed later: 14318086 all moves confirmed: 27395871 percent of confirmed moves: 34.244839 current total energy: -2417.749074 recalc. total energy: -2417.749074 replica 5 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 15303803 moves confirmed later: 17116097 all moves confirmed: 32419900 percent of confirmed moves: 40.524875 current total energy: -2238.882420 recalc. total energy: -2238.882420 replica 2 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 11675627 moves confirmed later: 12634452 all moves confirmed: 24310079 percent of confirmed moves: 30.387599 current total energy: -2167.047784 recalc. total energy: -2167.047784 replica 4 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 12773268 moves confirmed later: 14074166 all moves confirmed: 26847434 percent of confirmed moves: 33.559292 current total energy: -2058.381000 recalc. total energy: -2058.381000 replica 8 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 14643009 moves confirmed later: 16294071 all moves confirmed: 30937080 percent of confirmed moves: 38.671350 current total energy: -1804.255069 recalc. total energy: -1804.255069 replica 3 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 13509119 moves confirmed later: 14955458 all moves confirmed: 28464577 percent of confirmed moves: 35.580721 current total energy: -1759.520558 recalc. total energy: -1759.520558 replica 1 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 12252580 moves confirmed later: 13364402 all moves confirmed: 25616982 percent of confirmed moves: 32.021228 current total energy: -1569.006262 recalc. total energy: -1569.006262 out arg RESULTS//1/dsrna_sedhuj-cdad7735_01 Time of doing 800000 iterations: 4932.265 seconds