SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU 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 230 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: 1155 n_atoms_counter: 1155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.((((((((.((((..(((((((((((((....)))))))....))))))..))))))))).(((..((((.((.((((.....)))).)).))..)).)))...((((((.(((((......((((.((((((...)))))).))))..))))).))...)))).........)))...)))).(((((.(((((.((.((.......)).)).))))).)))))_ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 111, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 110, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 109, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 7, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 6, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 5, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 3, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 2, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 1, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 0, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 205, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 204, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 202, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 201, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 199, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 198, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 197, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 196, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 195, chain1: 0, <---> nucl2: 223, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 223 nucl1: 193, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 192, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 191, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 190, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 189, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 229 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 230.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU 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 230 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: 1155 n_atoms_counter: 1155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.((((((((.((((..(((((((((((((....)))))))....))))))..))))))))).(((..((((.((.((((.....)))).)).))..)).)))...((((((.(((((......((((.((((((...)))))).))))..))))).))...)))).........)))...)))).(((((.(((((.((.((.......)).)).))))).)))))_ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 111, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 110, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 109, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 7, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 6, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 5, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 3, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 2, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 1, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 0, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 205, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 204, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 202, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 201, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 199, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 198, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 197, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 196, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 195, chain1: 0, <---> nucl2: 223, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 223 nucl1: 193, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 192, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 191, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 190, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 189, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 229 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 230.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU 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 230 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: 1155 n_atoms_counter: 1155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.((((((((.((((..(((((((((((((....)))))))....))))))..))))))))).(((..((((.((.((((.....)))).)).))..)).)))...((((((.(((((......((((.((((((...)))))).))))..))))).))...)))).........)))...)))).(((((.(((((.((.((.......)).)).))))).)))))_ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 111, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 110, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 109, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 7, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 6, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 5, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 3, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 2, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 1, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 0, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 205, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 204, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 202, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 201, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 199, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 198, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 197, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 196, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 195, chain1: 0, <---> nucl2: 223, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 223 nucl1: 193, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 192, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 191, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 190, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 189, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 229 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 230.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU 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 230 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: 1155 n_atoms_counter: 1155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.((((((((.((((..(((((((((((((....)))))))....))))))..))))))))).(((..((((.((.((((.....)))).)).))..)).)))...((((((.(((((......((((.((((((...)))))).))))..))))).))...)))).........)))...)))).(((((.(((((.((.((.......)).)).))))).)))))_ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 111, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 110, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 109, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 7, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 6, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 5, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 3, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 2, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 1, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 0, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 205, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 204, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 202, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 201, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 199, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 198, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 197, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 196, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 195, chain1: 0, <---> nucl2: 223, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 223 nucl1: 193, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 192, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 191, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 190, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 189, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 229 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 230.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU 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 230 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: 1155 n_atoms_counter: 1155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.((((((((.((((..(((((((((((((....)))))))....))))))..))))))))).(((..((((.((.((((.....)))).)).))..)).)))...((((((.(((((......((((.((((((...)))))).))))..))))).))...)))).........)))...)))).(((((.(((((.((.((.......)).)).))))).)))))_ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 111, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 110, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 109, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 7, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 6, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 5, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 3, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 2, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 1, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 0, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 205, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 204, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 202, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 201, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 199, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 198, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 197, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 196, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 195, chain1: 0, <---> nucl2: 223, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 223 nucl1: 193, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 192, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 191, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 190, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 189, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 229 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 230.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU 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 230 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: 1155 n_atoms_counter: 1155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.((((((((.((((..(((((((((((((....)))))))....))))))..))))))))).(((..((((.((.((((.....)))).)).))..)).)))...((((((.(((((......((((.((((((...)))))).))))..))))).))...)))).........)))...)))).(((((.(((((.((.((.......)).)).))))).)))))_ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 111, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 110, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 109, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 7, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 6, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 5, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 3, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 2, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 1, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 0, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 205, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 204, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 202, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 201, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 199, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 198, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 197, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 196, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 195, chain1: 0, <---> nucl2: 223, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 223 nucl1: 193, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 192, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 191, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 190, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 189, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 229 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 230.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU 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 230 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: 1155 n_atoms_counter: 1155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.((((((((.((((..(((((((((((((....)))))))....))))))..))))))))).(((..((((.((.((((.....)))).)).))..)).)))...((((((.(((((......((((.((((((...)))))).))))..))))).))...)))).........)))...)))).(((((.(((((.((.((.......)).)).))))).)))))_ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 111, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 110, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 109, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 7, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 6, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 5, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 3, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 2, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 1, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 0, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 205, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 204, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 202, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 201, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 199, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 198, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 197, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 196, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 195, chain1: 0, <---> nucl2: 223, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 223 nucl1: 193, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 192, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 191, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 190, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 189, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 229 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 230.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU 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 230 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: 1155 n_atoms_counter: 1155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.((((((((.((((..(((((((((((((....)))))))....))))))..))))))))).(((..((((.((.((((.....)))).)).))..)).)))...((((((.(((((......((((.((((((...)))))).))))..))))).))...)))).........)))...)))).(((((.(((((.((.((.......)).)).))))).)))))_ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 111, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 110, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 109, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 7, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 6, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 5, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 3, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 2, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 1, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 0, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 205, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 204, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 202, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 201, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 199, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 198, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 197, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 196, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 195, chain1: 0, <---> nucl2: 223, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 223 nucl1: 193, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 192, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 191, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 190, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 189, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 229 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 230.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU 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 230 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: 1155 n_atoms_counter: 1155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.((((((((.((((..(((((((((((((....)))))))....))))))..))))))))).(((..((((.((.((((.....)))).)).))..)).)))...((((((.(((((......((((.((((((...)))))).))))..))))).))...)))).........)))...)))).(((((.(((((.((.((.......)).)).))))).)))))_ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 111, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 110, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 109, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 7, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 6, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 5, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 3, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 2, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 1, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 0, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 205, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 204, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 202, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 201, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 199, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 198, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 197, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 196, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 195, chain1: 0, <---> nucl2: 223, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 223 nucl1: 193, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 192, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 191, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 190, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 189, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 229 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 230.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ReRNA11-292dde9e/inputs/seq.fa: 1 curr_seq: _GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCUGGCACAGCUGCCCUUGCGGCGCGUCCUGUUCACGGGACGAGAACGCCGCUCGGGUGCUGUUGGCUUGGCUGGAGCGGAGUUUAUCCGGUCGGGAACCGGCCGAUGCGUGGAGGGAGGUCAGACCGGGUCAUCCUUUGGAUGAAUCGGCACUCCCGUCGAAGCGCGAAACUCACGCCAUAGCGUAAGCUUGGCGGGAGUAGUUCAUCGCACCACGUUGGCGAAGCU 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 230 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: 1155 n_atoms_counter: 1155 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.((((((((.((((..(((((((((((((....)))))))....))))))..))))))))).(((..((((.((.((((.....)))).)).))..)).)))...((((((.(((((......((((.((((((...)))))).))))..))))).))...)))).........)))...)))).(((((.(((((.((.((.......)).)).))))).)))))_ nucl1: 32, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 31, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 31, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 30, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 29, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 28, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 27, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 26, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 25, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 24, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 23, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 22, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 21, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 20, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 17, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 16, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 15, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 14, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 12, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 11, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 10, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 9, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 8, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 82, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 81, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 80, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 79, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 77, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 76, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 74, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 73, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 72, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 71, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 68, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 67, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 66, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 137, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 137, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 136, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 136, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 135, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 135, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 134, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 134, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 133, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 133, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 132, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 132, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 130, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 130, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 129, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 129, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 128, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 127, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 120, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 119, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 118, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 117, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 116, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 114, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 113, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 112, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 111, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 110, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 109, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 7, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 6, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 5, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 3, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 2, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 1, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 0, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 205, chain1: 0, <---> nucl2: 213, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 205, chainIndex_2: 0, nuclIndex_2: 213 nucl1: 204, chain1: 0, <---> nucl2: 214, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 204, chainIndex_2: 0, nuclIndex_2: 214 nucl1: 202, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 201, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 199, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 198, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 198, chainIndex_2: 0, nuclIndex_2: 220 nucl1: 197, chain1: 0, <---> nucl2: 221, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 197, chainIndex_2: 0, nuclIndex_2: 221 nucl1: 196, chain1: 0, <---> nucl2: 222, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 196, chainIndex_2: 0, nuclIndex_2: 222 nucl1: 195, chain1: 0, <---> nucl2: 223, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 195, chainIndex_2: 0, nuclIndex_2: 223 nucl1: 193, chain1: 0, <---> nucl2: 225, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 193, chainIndex_2: 0, nuclIndex_2: 225 nucl1: 192, chain1: 0, <---> nucl2: 226, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 192, chainIndex_2: 0, nuclIndex_2: 226 nucl1: 191, chain1: 0, <---> nucl2: 227, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 191, chainIndex_2: 0, nuclIndex_2: 227 nucl1: 190, chain1: 0, <---> nucl2: 228, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 190, chainIndex_2: 0, nuclIndex_2: 228 nucl1: 189, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 189, chainIndex_2: 0, nuclIndex_2: 229 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 230.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 7865.119061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7865.119061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.331056 (E_RNA) where: Base-Base interactions energy: -25.183 where: short stacking energy: -25.183 Base-Backbone interact. energy: -0.000 local terms energy: -895.148268 where: bonds (distance) C4'-P energy: -223.463 bonds (distance) P-C4' energy: -206.665 flat angles C4'-P-C4' energy: -168.872 flat angles P-C4'-P energy: -193.171 tors. eta vs tors. theta energy: -102.978 Dist. restrs. and SS energy: 8785.450 (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: 1 Temperature: 0.950000 Total energy: 7865.119061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7865.119061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.331056 (E_RNA) where: Base-Base interactions energy: -25.183 where: short stacking energy: -25.183 Base-Backbone interact. energy: -0.000 local terms energy: -895.148268 where: bonds (distance) C4'-P energy: -223.463 bonds (distance) P-C4' energy: -206.665 flat angles C4'-P-C4' energy: -168.872 flat angles P-C4'-P energy: -193.171 tors. eta vs tors. theta energy: -102.978 Dist. restrs. and SS energy: 8785.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 7865.119061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7865.119061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.331056 (E_RNA) where: Base-Base interactions energy: -25.183 where: short stacking energy: -25.183 Base-Backbone interact. energy: -0.000 local terms energy: -895.148268 where: bonds (distance) C4'-P energy: -223.463 bonds (distance) P-C4' energy: -206.665 flat angles C4'-P-C4' energy: -168.872 flat angles P-C4'-P energy: -193.171 tors. eta vs tors. theta energy: -102.978 Dist. restrs. and SS energy: 8785.450 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 7865.119061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7865.119061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.331056 (E_RNA) where: Base-Base interactions energy: -25.183 where: short stacking energy: -25.183 Base-Backbone interact. energy: -0.000 local terms energy: -895.148268 where: bonds (distance) C4'-P energy: -223.463 bonds (distance) P-C4' energy: -206.665 flat angles C4'-P-C4' energy: -168.872 flat angles P-C4'-P energy: -193.171 tors. eta vs tors. theta energy: -102.978 Dist. restrs. and SS energy: 8785.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 7865.119061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7865.119061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.331056 (E_RNA) where: Base-Base interactions energy: -25.183 where: short stacking energy: -25.183 Base-Backbone interact. energy: -0.000 local terms energy: -895.148268 where: bonds (distance) C4'-P energy: -223.463 bonds (distance) P-C4' energy: -206.665 flat angles C4'-P-C4' energy: -168.872 flat angles P-C4'-P energy: -193.171 tors. eta vs tors. theta energy: -102.978 Dist. restrs. and SS energy: 8785.450 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 7865.119061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7865.119061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.331056 (E_RNA) where: Base-Base interactions energy: -25.183 where: short stacking energy: -25.183 Base-Backbone interact. energy: -0.000 local terms energy: -895.148268 where: bonds (distance) C4'-P energy: -223.463 bonds (distance) P-C4' energy: -206.665 flat angles C4'-P-C4' energy: -168.872 flat angles P-C4'-P energy: -193.171 tors. eta vs tors. theta energy: -102.978 Dist. restrs. and SS energy: 8785.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 7865.119061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7865.119061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.331056 (E_RNA) where: Base-Base interactions energy: -25.183 where: short stacking energy: -25.183 Base-Backbone interact. energy: -0.000 local terms energy: -895.148268 where: bonds (distance) C4'-P energy: -223.463 bonds (distance) P-C4' energy: -206.665 flat angles C4'-P-C4' energy: -168.872 flat angles P-C4'-P energy: -193.171 tors. eta vs tors. theta energy: -102.978 Dist. restrs. and SS energy: 8785.450 (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: 1 Temperature: 1.250000 Total energy: 7865.119061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7865.119061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.331056 (E_RNA) where: Base-Base interactions energy: -25.183 where: short stacking energy: -25.183 Base-Backbone interact. energy: -0.000 local terms energy: -895.148268 where: bonds (distance) C4'-P energy: -223.463 bonds (distance) P-C4' energy: -206.665 flat angles C4'-P-C4' energy: -168.872 flat angles P-C4'-P energy: -193.171 tors. eta vs tors. theta energy: -102.978 Dist. restrs. and SS energy: 8785.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 7865.119061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7865.119061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.331056 (E_RNA) where: Base-Base interactions energy: -25.183 where: short stacking energy: -25.183 Base-Backbone interact. energy: -0.000 local terms energy: -895.148268 where: bonds (distance) C4'-P energy: -223.463 bonds (distance) P-C4' energy: -206.665 flat angles C4'-P-C4' energy: -168.872 flat angles P-C4'-P energy: -193.171 tors. eta vs tors. theta energy: -102.978 Dist. restrs. and SS energy: 8785.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 7865.119061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7865.119061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.331056 (E_RNA) where: Base-Base interactions energy: -25.183 where: short stacking energy: -25.183 Base-Backbone interact. energy: -0.000 local terms energy: -895.148268 where: bonds (distance) C4'-P energy: -223.463 bonds (distance) P-C4' energy: -206.665 flat angles C4'-P-C4' energy: -168.872 flat angles P-C4'-P energy: -193.171 tors. eta vs tors. theta energy: -102.978 Dist. restrs. and SS energy: 8785.450 (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: 2 Temperature: 0.900000 Total energy: -613.034618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.034618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.445005 (E_RNA) where: Base-Base interactions energy: -880.573 where: short stacking energy: -435.325 Base-Backbone interact. energy: -0.383 local terms energy: -525.489165 where: bonds (distance) C4'-P energy: -138.576 bonds (distance) P-C4' energy: -135.568 flat angles C4'-P-C4' energy: -93.552 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -106.382 Dist. restrs. and SS energy: 793.410 (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: 2 Temperature: 0.950000 Total energy: -848.994658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.994658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.398704 (E_RNA) where: Base-Base interactions energy: -840.028 where: short stacking energy: -384.612 Base-Backbone interact. energy: -1.399 local terms energy: -510.971405 where: bonds (distance) C4'-P energy: -139.830 bonds (distance) P-C4' energy: -133.398 flat angles C4'-P-C4' energy: -95.896 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -102.402 Dist. restrs. and SS energy: 503.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -967.444896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.444896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.697714 (E_RNA) where: Base-Base interactions energy: -899.527 where: short stacking energy: -441.159 Base-Backbone interact. energy: 0.653 local terms energy: -557.823198 where: bonds (distance) C4'-P energy: -128.503 bonds (distance) P-C4' energy: -142.138 flat angles C4'-P-C4' energy: -115.828 flat angles P-C4'-P energy: -57.898 tors. eta vs tors. theta energy: -113.456 Dist. restrs. and SS energy: 489.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -948.517712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.517712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.878184 (E_RNA) where: Base-Base interactions energy: -912.023 where: short stacking energy: -403.994 Base-Backbone interact. energy: -0.781 local terms energy: -492.074656 where: bonds (distance) C4'-P energy: -114.679 bonds (distance) P-C4' energy: -137.357 flat angles C4'-P-C4' energy: -99.698 flat angles P-C4'-P energy: -46.359 tors. eta vs tors. theta energy: -93.981 Dist. restrs. and SS energy: 456.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -908.390562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.390562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.776681 (E_RNA) where: Base-Base interactions energy: -856.492 where: short stacking energy: -390.658 Base-Backbone interact. energy: -2.460 local terms energy: -500.824580 where: bonds (distance) C4'-P energy: -123.842 bonds (distance) P-C4' energy: -120.908 flat angles C4'-P-C4' energy: -91.514 flat angles P-C4'-P energy: -74.189 tors. eta vs tors. theta energy: -90.372 Dist. restrs. and SS energy: 451.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -844.569711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.569711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.460413 (E_RNA) where: Base-Base interactions energy: -824.335 where: short stacking energy: -378.105 Base-Backbone interact. energy: -4.280 local terms energy: -450.845912 where: bonds (distance) C4'-P energy: -118.769 bonds (distance) P-C4' energy: -116.316 flat angles C4'-P-C4' energy: -81.595 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -93.054 Dist. restrs. and SS energy: 434.891 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -761.222437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.222437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.302305 (E_RNA) where: Base-Base interactions energy: -731.392 where: short stacking energy: -343.223 Base-Backbone interact. energy: 0.248 local terms energy: -429.158255 where: bonds (distance) C4'-P energy: -90.939 bonds (distance) P-C4' energy: -123.618 flat angles C4'-P-C4' energy: -82.889 flat angles P-C4'-P energy: -50.402 tors. eta vs tors. theta energy: -81.310 Dist. restrs. and SS energy: 399.080 (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: 2 Temperature: 1.250000 Total energy: -975.699293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.699293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.689085 (E_RNA) where: Base-Base interactions energy: -799.733 where: short stacking energy: -318.135 Base-Backbone interact. energy: -1.081 local terms energy: -425.875701 where: bonds (distance) C4'-P energy: -122.008 bonds (distance) P-C4' energy: -106.528 flat angles C4'-P-C4' energy: -97.216 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -54.478 Dist. restrs. and SS energy: 250.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -734.921395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.921395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.195155 (E_RNA) where: Base-Base interactions energy: -627.386 where: short stacking energy: -309.680 Base-Backbone interact. energy: 1.190 local terms energy: -401.999353 where: bonds (distance) C4'-P energy: -94.163 bonds (distance) P-C4' energy: -119.030 flat angles C4'-P-C4' energy: -89.091 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -54.139 Dist. restrs. and SS energy: 293.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -758.178861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.178861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.921841 (E_RNA) where: Base-Base interactions energy: -720.538 where: short stacking energy: -336.790 Base-Backbone interact. energy: 1.403 local terms energy: -389.786160 where: bonds (distance) C4'-P energy: -105.300 bonds (distance) P-C4' energy: -98.858 flat angles C4'-P-C4' energy: -100.059 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -64.225 Dist. restrs. and SS energy: 350.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1342.861547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.861547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.419404 (E_RNA) where: Base-Base interactions energy: -1053.823 where: short stacking energy: -475.219 Base-Backbone interact. energy: -2.954 local terms energy: -547.642130 where: bonds (distance) C4'-P energy: -147.916 bonds (distance) P-C4' energy: -145.782 flat angles C4'-P-C4' energy: -97.798 flat angles P-C4'-P energy: -54.464 tors. eta vs tors. theta energy: -101.682 Dist. restrs. and SS energy: 261.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1595.920406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.920406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.654526 (E_RNA) where: Base-Base interactions energy: -1168.772 where: short stacking energy: -523.217 Base-Backbone interact. energy: -1.670 local terms energy: -600.211828 where: bonds (distance) C4'-P energy: -124.522 bonds (distance) P-C4' energy: -150.254 flat angles C4'-P-C4' energy: -117.770 flat angles P-C4'-P energy: -71.563 tors. eta vs tors. theta energy: -136.104 Dist. restrs. and SS energy: 174.734 (S_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: 1.000000 Total energy: -1447.437228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.437228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.897864 (E_RNA) where: Base-Base interactions energy: -1063.774 where: short stacking energy: -460.198 Base-Backbone interact. energy: 0.643 local terms energy: -554.766258 where: bonds (distance) C4'-P energy: -136.834 bonds (distance) P-C4' energy: -119.931 flat angles C4'-P-C4' energy: -110.047 flat angles P-C4'-P energy: -63.707 tors. eta vs tors. theta energy: -124.248 Dist. restrs. and SS energy: 170.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1456.154177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.154177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.446513 (E_RNA) where: Base-Base interactions energy: -1130.722 where: short stacking energy: -469.797 Base-Backbone interact. energy: -1.955 local terms energy: -510.769722 where: bonds (distance) C4'-P energy: -130.948 bonds (distance) P-C4' energy: -108.741 flat angles C4'-P-C4' energy: -108.161 flat angles P-C4'-P energy: -50.633 tors. eta vs tors. theta energy: -112.287 Dist. restrs. and SS energy: 187.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1557.763978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.763978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.184992 (E_RNA) where: Base-Base interactions energy: -1117.716 where: short stacking energy: -483.511 Base-Backbone interact. energy: 2.713 local terms energy: -586.182358 where: bonds (distance) C4'-P energy: -126.099 bonds (distance) P-C4' energy: -154.793 flat angles C4'-P-C4' energy: -91.322 flat angles P-C4'-P energy: -74.694 tors. eta vs tors. theta energy: -139.274 Dist. restrs. and SS energy: 143.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1411.481394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.481394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.101830 (E_RNA) where: Base-Base interactions energy: -1031.876 where: short stacking energy: -418.163 Base-Backbone interact. energy: -4.048 local terms energy: -535.178562 where: bonds (distance) C4'-P energy: -124.316 bonds (distance) P-C4' energy: -131.430 flat angles C4'-P-C4' energy: -112.640 flat angles P-C4'-P energy: -65.496 tors. eta vs tors. theta energy: -101.297 Dist. restrs. and SS energy: 159.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1331.542155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.542155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.462504 (E_RNA) where: Base-Base interactions energy: -923.028 where: short stacking energy: -425.843 Base-Backbone interact. energy: -3.508 local terms energy: -501.926457 where: bonds (distance) C4'-P energy: -118.801 bonds (distance) P-C4' energy: -127.303 flat angles C4'-P-C4' energy: -104.055 flat angles P-C4'-P energy: -56.485 tors. eta vs tors. theta energy: -95.283 Dist. restrs. and SS energy: 96.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1284.794330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.794330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.520484 (E_RNA) where: Base-Base interactions energy: -938.043 where: short stacking energy: -401.952 Base-Backbone interact. energy: -1.674 local terms energy: -464.803429 where: bonds (distance) C4'-P energy: -115.528 bonds (distance) P-C4' energy: -138.406 flat angles C4'-P-C4' energy: -94.824 flat angles P-C4'-P energy: -45.898 tors. eta vs tors. theta energy: -70.148 Dist. restrs. and SS energy: 119.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -1217.143990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.143990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.902119 (E_RNA) where: Base-Base interactions energy: -854.626 where: short stacking energy: -361.312 Base-Backbone interact. energy: -3.560 local terms energy: -484.716383 where: bonds (distance) C4'-P energy: -119.087 bonds (distance) P-C4' energy: -115.545 flat angles C4'-P-C4' energy: -97.724 flat angles P-C4'-P energy: -60.360 tors. eta vs tors. theta energy: -92.001 Dist. restrs. and SS energy: 125.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1247.261622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.261622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.965251 (E_RNA) where: Base-Base interactions energy: -899.509 where: short stacking energy: -392.178 Base-Backbone interact. energy: -0.076 local terms energy: -481.379438 where: bonds (distance) C4'-P energy: -100.142 bonds (distance) P-C4' energy: -122.930 flat angles C4'-P-C4' energy: -117.915 flat angles P-C4'-P energy: -57.348 tors. eta vs tors. theta energy: -83.044 Dist. restrs. and SS energy: 133.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1916.614915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.614915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.859725 (E_RNA) where: Base-Base interactions energy: -1372.707 where: short stacking energy: -583.611 Base-Backbone interact. energy: -2.144 local terms energy: -641.008975 where: bonds (distance) C4'-P energy: -151.791 bonds (distance) P-C4' energy: -137.866 flat angles C4'-P-C4' energy: -135.147 flat angles P-C4'-P energy: -77.113 tors. eta vs tors. theta energy: -139.091 Dist. restrs. and SS energy: 99.245 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1561.686924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.686924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.407139 (E_RNA) where: Base-Base interactions energy: -1101.994 where: short stacking energy: -481.111 Base-Backbone interact. energy: -0.575 local terms energy: -594.837960 where: bonds (distance) C4'-P energy: -140.596 bonds (distance) P-C4' energy: -138.640 flat angles C4'-P-C4' energy: -125.658 flat angles P-C4'-P energy: -80.302 tors. eta vs tors. theta energy: -109.642 Dist. restrs. and SS energy: 135.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1741.483272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.483272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.876104 (E_RNA) where: Base-Base interactions energy: -1256.621 where: short stacking energy: -547.412 Base-Backbone interact. energy: -1.573 local terms energy: -612.682162 where: bonds (distance) C4'-P energy: -134.058 bonds (distance) P-C4' energy: -139.240 flat angles C4'-P-C4' energy: -125.132 flat angles P-C4'-P energy: -81.944 tors. eta vs tors. theta energy: -132.309 Dist. restrs. and SS energy: 129.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1710.011166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.011166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.053542 (E_RNA) where: Base-Base interactions energy: -1193.364 where: short stacking energy: -515.673 Base-Backbone interact. energy: -1.352 local terms energy: -600.337482 where: bonds (distance) C4'-P energy: -146.394 bonds (distance) P-C4' energy: -129.204 flat angles C4'-P-C4' energy: -122.082 flat angles P-C4'-P energy: -74.130 tors. eta vs tors. theta energy: -128.527 Dist. restrs. and SS energy: 85.042 (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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1744.839695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.839695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.496714 (E_RNA) where: Base-Base interactions energy: -1227.648 where: short stacking energy: -530.024 Base-Backbone interact. energy: -1.445 local terms energy: -600.404482 where: bonds (distance) C4'-P energy: -132.898 bonds (distance) P-C4' energy: -122.280 flat angles C4'-P-C4' energy: -134.889 flat angles P-C4'-P energy: -68.087 tors. eta vs tors. theta energy: -142.251 Dist. restrs. and SS energy: 84.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1661.038345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.038345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.287042 (E_RNA) where: Base-Base interactions energy: -1193.779 where: short stacking energy: -497.464 Base-Backbone interact. energy: -1.840 local terms energy: -557.668012 where: bonds (distance) C4'-P energy: -110.985 bonds (distance) P-C4' energy: -128.055 flat angles C4'-P-C4' energy: -113.623 flat angles P-C4'-P energy: -71.065 tors. eta vs tors. theta energy: -133.941 Dist. restrs. and SS energy: 92.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1644.686287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.686287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.024199 (E_RNA) where: Base-Base interactions energy: -1163.340 where: short stacking energy: -498.713 Base-Backbone interact. energy: 0.094 local terms energy: -547.777410 where: bonds (distance) C4'-P energy: -117.509 bonds (distance) P-C4' energy: -113.946 flat angles C4'-P-C4' energy: -132.249 flat angles P-C4'-P energy: -73.832 tors. eta vs tors. theta energy: -110.241 Dist. restrs. and SS energy: 66.338 (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: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1356.964241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.964241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.227465 (E_RNA) where: Base-Base interactions energy: -963.303 where: short stacking energy: -412.470 Base-Backbone interact. energy: -0.900 local terms energy: -491.023638 where: bonds (distance) C4'-P energy: -119.964 bonds (distance) P-C4' energy: -112.489 flat angles C4'-P-C4' energy: -104.690 flat angles P-C4'-P energy: -67.826 tors. eta vs tors. theta energy: -86.055 Dist. restrs. and SS energy: 98.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1465.218672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.218672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.091475 (E_RNA) where: Base-Base interactions energy: -1016.984 where: short stacking energy: -429.528 Base-Backbone interact. energy: -2.867 local terms energy: -506.240999 where: bonds (distance) C4'-P energy: -118.600 bonds (distance) P-C4' energy: -125.097 flat angles C4'-P-C4' energy: -105.636 flat angles P-C4'-P energy: -58.402 tors. eta vs tors. theta energy: -98.506 Dist. restrs. and SS energy: 60.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1407.351964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.351964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.297886 (E_RNA) where: Base-Base interactions energy: -1010.654 where: short stacking energy: -435.776 Base-Backbone interact. energy: -0.594 local terms energy: -504.050031 where: bonds (distance) C4'-P energy: -123.792 bonds (distance) P-C4' energy: -92.372 flat angles C4'-P-C4' energy: -110.497 flat angles P-C4'-P energy: -76.506 tors. eta vs tors. theta energy: -100.883 Dist. restrs. and SS energy: 107.946 (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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -2093.754905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.754905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.149689 (E_RNA) where: Base-Base interactions energy: -1476.645 where: short stacking energy: -639.645 Base-Backbone interact. energy: -1.380 local terms energy: -694.124743 where: bonds (distance) C4'-P energy: -137.520 bonds (distance) P-C4' energy: -152.691 flat angles C4'-P-C4' energy: -157.390 flat angles P-C4'-P energy: -86.308 tors. eta vs tors. theta energy: -160.217 Dist. restrs. and SS energy: 78.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1931.554082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.554082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.413423 (E_RNA) where: Base-Base interactions energy: -1365.121 where: short stacking energy: -568.684 Base-Backbone interact. energy: -3.590 local terms energy: -648.702327 where: bonds (distance) C4'-P energy: -129.497 bonds (distance) P-C4' energy: -138.426 flat angles C4'-P-C4' energy: -152.686 flat angles P-C4'-P energy: -82.102 tors. eta vs tors. theta energy: -145.991 Dist. restrs. and SS energy: 85.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1731.943840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.943840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.818021 (E_RNA) where: Base-Base interactions energy: -1206.352 where: short stacking energy: -507.096 Base-Backbone interact. energy: -3.076 local terms energy: -612.390736 where: bonds (distance) C4'-P energy: -137.868 bonds (distance) P-C4' energy: -152.736 flat angles C4'-P-C4' energy: -126.411 flat angles P-C4'-P energy: -72.502 tors. eta vs tors. theta energy: -122.874 Dist. restrs. and SS energy: 89.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1868.286732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.286732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.515724 (E_RNA) where: Base-Base interactions energy: -1303.572 where: short stacking energy: -539.217 Base-Backbone interact. energy: -3.174 local terms energy: -612.769891 where: bonds (distance) C4'-P energy: -123.757 bonds (distance) P-C4' energy: -141.677 flat angles C4'-P-C4' energy: -117.832 flat angles P-C4'-P energy: -86.025 tors. eta vs tors. theta energy: -143.478 Dist. restrs. and SS energy: 51.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1709.907454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.907454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.058338 (E_RNA) where: Base-Base interactions energy: -1193.114 where: short stacking energy: -501.727 Base-Backbone interact. energy: -1.285 local terms energy: -602.659812 where: bonds (distance) C4'-P energy: -118.912 bonds (distance) P-C4' energy: -147.294 flat angles C4'-P-C4' energy: -114.136 flat angles P-C4'-P energy: -82.860 tors. eta vs tors. theta energy: -139.458 Dist. restrs. and SS energy: 87.151 (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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1738.741314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.741314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.018121 (E_RNA) where: Base-Base interactions energy: -1207.791 where: short stacking energy: -514.509 Base-Backbone interact. energy: 0.302 local terms energy: -586.528987 where: bonds (distance) C4'-P energy: -121.122 bonds (distance) P-C4' energy: -125.888 flat angles C4'-P-C4' energy: -122.258 flat angles P-C4'-P energy: -76.457 tors. eta vs tors. theta energy: -140.805 Dist. restrs. and SS energy: 55.277 (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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1767.937451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.937451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.884782 (E_RNA) where: Base-Base interactions energy: -1260.516 where: short stacking energy: -500.221 Base-Backbone interact. energy: 3.777 local terms energy: -554.145543 where: bonds (distance) C4'-P energy: -124.529 bonds (distance) P-C4' energy: -134.385 flat angles C4'-P-C4' energy: -104.435 flat angles P-C4'-P energy: -72.265 tors. eta vs tors. theta energy: -118.532 Dist. restrs. and SS energy: 42.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1575.262735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.262735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.774514 (E_RNA) where: Base-Base interactions energy: -1121.163 where: short stacking energy: -482.866 Base-Backbone interact. energy: 0.496 local terms energy: -516.107987 where: bonds (distance) C4'-P energy: -116.271 bonds (distance) P-C4' energy: -102.832 flat angles C4'-P-C4' energy: -108.809 flat angles P-C4'-P energy: -74.595 tors. eta vs tors. theta energy: -113.601 Dist. restrs. and SS energy: 61.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1460.649864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.649864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.875360 (E_RNA) where: Base-Base interactions energy: -1074.218 where: short stacking energy: -440.979 Base-Backbone interact. energy: 10.048 local terms energy: -480.704918 where: bonds (distance) C4'-P energy: -114.654 bonds (distance) P-C4' energy: -97.053 flat angles C4'-P-C4' energy: -106.025 flat angles P-C4'-P energy: -70.411 tors. eta vs tors. theta energy: -92.561 Dist. restrs. and SS energy: 84.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1563.576491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.576491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.783939 (E_RNA) where: Base-Base interactions energy: -1130.772 where: short stacking energy: -451.178 Base-Backbone interact. energy: 0.542 local terms energy: -511.553945 where: bonds (distance) C4'-P energy: -109.983 bonds (distance) P-C4' energy: -114.201 flat angles C4'-P-C4' energy: -120.720 flat angles P-C4'-P energy: -72.195 tors. eta vs tors. theta energy: -94.455 Dist. restrs. and SS energy: 78.207 (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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -2170.632561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.632561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.461773 (E_RNA) where: Base-Base interactions energy: -1532.074 where: short stacking energy: -658.688 Base-Backbone interact. energy: -0.844 local terms energy: -702.543724 where: bonds (distance) C4'-P energy: -141.948 bonds (distance) P-C4' energy: -139.666 flat angles C4'-P-C4' energy: -145.554 flat angles P-C4'-P energy: -105.658 tors. eta vs tors. theta energy: -169.718 Dist. restrs. and SS energy: 64.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -2067.889904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.889904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.884410 (E_RNA) where: Base-Base interactions energy: -1475.106 where: short stacking energy: -617.455 Base-Backbone interact. energy: -2.936 local terms energy: -663.842277 where: bonds (distance) C4'-P energy: -142.911 bonds (distance) P-C4' energy: -128.570 flat angles C4'-P-C4' energy: -157.666 flat angles P-C4'-P energy: -85.958 tors. eta vs tors. theta energy: -148.737 Dist. restrs. and SS energy: 73.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -2037.987390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.987390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.749524 (E_RNA) where: Base-Base interactions energy: -1452.311 where: short stacking energy: -608.436 Base-Backbone interact. energy: -3.459 local terms energy: -626.979133 where: bonds (distance) C4'-P energy: -124.359 bonds (distance) P-C4' energy: -130.860 flat angles C4'-P-C4' energy: -132.610 flat angles P-C4'-P energy: -84.795 tors. eta vs tors. theta energy: -154.355 Dist. restrs. and SS energy: 44.762 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1788.754984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.754984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.852628 (E_RNA) where: Base-Base interactions energy: -1243.202 where: short stacking energy: -508.895 Base-Backbone interact. energy: 1.210 local terms energy: -621.861432 where: bonds (distance) C4'-P energy: -129.849 bonds (distance) P-C4' energy: -148.098 flat angles C4'-P-C4' energy: -134.832 flat angles P-C4'-P energy: -87.431 tors. eta vs tors. theta energy: -121.651 Dist. restrs. and SS energy: 75.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1866.858367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.858367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.086173 (E_RNA) where: Base-Base interactions energy: -1269.204 where: short stacking energy: -507.129 Base-Backbone interact. energy: -1.469 local terms energy: -635.412815 where: bonds (distance) C4'-P energy: -156.652 bonds (distance) P-C4' energy: -133.763 flat angles C4'-P-C4' energy: -128.765 flat angles P-C4'-P energy: -80.588 tors. eta vs tors. theta energy: -135.643 Dist. restrs. and SS energy: 39.228 (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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1871.807741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.807741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.273110 (E_RNA) where: Base-Base interactions energy: -1331.838 where: short stacking energy: -541.940 Base-Backbone interact. energy: -2.018 local terms energy: -581.417904 where: bonds (distance) C4'-P energy: -117.712 bonds (distance) P-C4' energy: -128.669 flat angles C4'-P-C4' energy: -132.479 flat angles P-C4'-P energy: -76.132 tors. eta vs tors. theta energy: -126.426 Dist. restrs. and SS energy: 43.465 (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: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1817.426662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.426662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.580952 (E_RNA) where: Base-Base interactions energy: -1274.646 where: short stacking energy: -519.210 Base-Backbone interact. energy: 6.743 local terms energy: -587.678274 where: bonds (distance) C4'-P energy: -119.230 bonds (distance) P-C4' energy: -134.545 flat angles C4'-P-C4' energy: -131.182 flat angles P-C4'-P energy: -61.839 tors. eta vs tors. theta energy: -140.882 Dist. restrs. and SS energy: 38.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1706.318977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.318977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.863466 (E_RNA) where: Base-Base interactions energy: -1199.614 where: short stacking energy: -491.508 Base-Backbone interact. energy: -3.010 local terms energy: -562.238718 where: bonds (distance) C4'-P energy: -96.106 bonds (distance) P-C4' energy: -128.806 flat angles C4'-P-C4' energy: -129.533 flat angles P-C4'-P energy: -86.951 tors. eta vs tors. theta energy: -120.842 Dist. restrs. and SS energy: 58.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1737.951270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.951270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.420640 (E_RNA) where: Base-Base interactions energy: -1252.811 where: short stacking energy: -512.355 Base-Backbone interact. energy: 0.198 local terms energy: -540.806881 where: bonds (distance) C4'-P energy: -131.921 bonds (distance) P-C4' energy: -117.415 flat angles C4'-P-C4' energy: -120.488 flat angles P-C4'-P energy: -59.086 tors. eta vs tors. theta energy: -111.896 Dist. restrs. and SS energy: 55.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1384.382408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.382408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.281714 (E_RNA) where: Base-Base interactions energy: -1006.014 where: short stacking energy: -410.166 Base-Backbone interact. energy: 4.204 local terms energy: -466.471267 where: bonds (distance) C4'-P energy: -95.014 bonds (distance) P-C4' energy: -107.537 flat angles C4'-P-C4' energy: -125.184 flat angles P-C4'-P energy: -70.243 tors. eta vs tors. theta energy: -68.493 Dist. restrs. and SS energy: 83.899 (S_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: -2213.548657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.548657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.797656 (E_RNA) where: Base-Base interactions energy: -1550.632 where: short stacking energy: -668.477 Base-Backbone interact. energy: -3.687 local terms energy: -727.479014 where: bonds (distance) C4'-P energy: -136.112 bonds (distance) P-C4' energy: -147.713 flat angles C4'-P-C4' energy: -164.747 flat angles P-C4'-P energy: -107.199 tors. eta vs tors. theta energy: -171.708 Dist. restrs. and SS energy: 68.249 (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: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -2135.438782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.438782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.411161 (E_RNA) where: Base-Base interactions energy: -1517.664 where: short stacking energy: -665.435 Base-Backbone interact. energy: 4.284 local terms energy: -694.030657 where: bonds (distance) C4'-P energy: -140.443 bonds (distance) P-C4' energy: -149.515 flat angles C4'-P-C4' energy: -149.374 flat angles P-C4'-P energy: -92.771 tors. eta vs tors. theta energy: -161.927 Dist. restrs. and SS energy: 71.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -2180.964588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.964588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.366272 (E_RNA) where: Base-Base interactions energy: -1540.925 where: short stacking energy: -649.059 Base-Backbone interact. energy: -2.343 local terms energy: -689.098079 where: bonds (distance) C4'-P energy: -146.711 bonds (distance) P-C4' energy: -128.519 flat angles C4'-P-C4' energy: -145.943 flat angles P-C4'-P energy: -92.467 tors. eta vs tors. theta energy: -175.459 Dist. restrs. and SS energy: 51.402 (S_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: 1.050000 Total energy: -2013.289022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.289022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.510373 (E_RNA) where: Base-Base interactions energy: -1411.882 where: short stacking energy: -601.875 Base-Backbone interact. energy: -3.293 local terms energy: -629.335450 where: bonds (distance) C4'-P energy: -121.046 bonds (distance) P-C4' energy: -146.421 flat angles C4'-P-C4' energy: -124.457 flat angles P-C4'-P energy: -80.487 tors. eta vs tors. theta energy: -156.925 Dist. restrs. and SS energy: 31.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1852.844390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.844390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.313430 (E_RNA) where: Base-Base interactions energy: -1328.311 where: short stacking energy: -504.399 Base-Backbone interact. energy: -1.006 local terms energy: -571.996895 where: bonds (distance) C4'-P energy: -117.170 bonds (distance) P-C4' energy: -120.045 flat angles C4'-P-C4' energy: -122.965 flat angles P-C4'-P energy: -77.858 tors. eta vs tors. theta energy: -133.958 Dist. restrs. and SS energy: 48.469 (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: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1926.388123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.388123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.881684 (E_RNA) where: Base-Base interactions energy: -1330.451 where: short stacking energy: -552.926 Base-Backbone interact. energy: -2.139 local terms energy: -636.291602 where: bonds (distance) C4'-P energy: -131.617 bonds (distance) P-C4' energy: -130.859 flat angles C4'-P-C4' energy: -138.057 flat angles P-C4'-P energy: -93.094 tors. eta vs tors. theta energy: -142.665 Dist. restrs. and SS energy: 42.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1890.496476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.496476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.855599 (E_RNA) where: Base-Base interactions energy: -1341.888 where: short stacking energy: -565.609 Base-Backbone interact. energy: 0.866 local terms energy: -596.833282 where: bonds (distance) C4'-P energy: -123.637 bonds (distance) P-C4' energy: -128.206 flat angles C4'-P-C4' energy: -130.283 flat angles P-C4'-P energy: -80.026 tors. eta vs tors. theta energy: -134.682 Dist. restrs. and SS energy: 47.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1869.644379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.644379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.190642 (E_RNA) where: Base-Base interactions energy: -1321.959 where: short stacking energy: -540.055 Base-Backbone interact. energy: 0.492 local terms energy: -588.723997 where: bonds (distance) C4'-P energy: -128.057 bonds (distance) P-C4' energy: -115.866 flat angles C4'-P-C4' energy: -127.474 flat angles P-C4'-P energy: -71.919 tors. eta vs tors. theta energy: -145.409 Dist. restrs. and SS energy: 40.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1666.802814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.802814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.848070 (E_RNA) where: Base-Base interactions energy: -1184.887 where: short stacking energy: -489.848 Base-Backbone interact. energy: 8.464 local terms energy: -550.424365 where: bonds (distance) C4'-P energy: -114.565 bonds (distance) P-C4' energy: -100.725 flat angles C4'-P-C4' energy: -130.442 flat angles P-C4'-P energy: -79.186 tors. eta vs tors. theta energy: -125.506 Dist. restrs. and SS energy: 60.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1525.182262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.182262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.406451 (E_RNA) where: Base-Base interactions energy: -1097.189 where: short stacking energy: -420.063 Base-Backbone interact. energy: 0.970 local terms energy: -481.186884 where: bonds (distance) C4'-P energy: -120.431 bonds (distance) P-C4' energy: -103.172 flat angles C4'-P-C4' energy: -117.035 flat angles P-C4'-P energy: -54.835 tors. eta vs tors. theta energy: -85.714 Dist. restrs. and SS energy: 52.224 (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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -2272.875055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.875055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.053536 (E_RNA) where: Base-Base interactions energy: -1592.651 where: short stacking energy: -666.023 Base-Backbone interact. energy: 0.102 local terms energy: -716.504440 where: bonds (distance) C4'-P energy: -140.889 bonds (distance) P-C4' energy: -149.789 flat angles C4'-P-C4' energy: -159.981 flat angles P-C4'-P energy: -92.001 tors. eta vs tors. theta energy: -173.844 Dist. restrs. and SS energy: 36.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -2189.297829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.297829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.372068 (E_RNA) where: Base-Base interactions energy: -1549.224 where: short stacking energy: -645.131 Base-Backbone interact. energy: -0.187 local terms energy: -695.960829 where: bonds (distance) C4'-P energy: -133.628 bonds (distance) P-C4' energy: -142.467 flat angles C4'-P-C4' energy: -147.055 flat angles P-C4'-P energy: -97.354 tors. eta vs tors. theta energy: -175.457 Dist. restrs. and SS energy: 56.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -2222.531370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.531370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.383172 (E_RNA) where: Base-Base interactions energy: -1584.645 where: short stacking energy: -678.643 Base-Backbone interact. energy: -2.599 local terms energy: -677.139645 where: bonds (distance) C4'-P energy: -136.935 bonds (distance) P-C4' energy: -139.663 flat angles C4'-P-C4' energy: -129.933 flat angles P-C4'-P energy: -92.130 tors. eta vs tors. theta energy: -178.479 Dist. restrs. and SS energy: 41.852 (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: 8 Temperature: 1.050000 Total energy: -2126.889420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.889420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.398048 (E_RNA) where: Base-Base interactions energy: -1521.256 where: short stacking energy: -643.418 Base-Backbone interact. energy: -2.710 local terms energy: -634.432541 where: bonds (distance) C4'-P energy: -112.263 bonds (distance) P-C4' energy: -128.083 flat angles C4'-P-C4' energy: -140.536 flat angles P-C4'-P energy: -93.846 tors. eta vs tors. theta energy: -159.705 Dist. restrs. and SS energy: 31.509 (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: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1941.160793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.160793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.321853 (E_RNA) where: Base-Base interactions energy: -1392.153 where: short stacking energy: -553.133 Base-Backbone interact. energy: 3.454 local terms energy: -593.623192 where: bonds (distance) C4'-P energy: -118.109 bonds (distance) P-C4' energy: -142.973 flat angles C4'-P-C4' energy: -121.580 flat angles P-C4'-P energy: -62.207 tors. eta vs tors. theta energy: -148.755 Dist. restrs. and SS energy: 41.161 (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: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1966.803039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.803039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.416465 (E_RNA) where: Base-Base interactions energy: -1411.743 where: short stacking energy: -610.097 Base-Backbone interact. energy: 0.287 local terms energy: -590.960571 where: bonds (distance) C4'-P energy: -127.128 bonds (distance) P-C4' energy: -108.763 flat angles C4'-P-C4' energy: -129.724 flat angles P-C4'-P energy: -74.067 tors. eta vs tors. theta energy: -151.279 Dist. restrs. and SS energy: 35.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1971.235460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.235460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.270026 (E_RNA) where: Base-Base interactions energy: -1377.017 where: short stacking energy: -584.775 Base-Backbone interact. energy: 1.990 local terms energy: -624.242994 where: bonds (distance) C4'-P energy: -121.865 bonds (distance) P-C4' energy: -113.907 flat angles C4'-P-C4' energy: -152.719 flat angles P-C4'-P energy: -79.624 tors. eta vs tors. theta energy: -156.129 Dist. restrs. and SS energy: 28.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1934.845605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.845605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.383755 (E_RNA) where: Base-Base interactions energy: -1399.261 where: short stacking energy: -602.758 Base-Backbone interact. energy: -0.770 local terms energy: -560.353604 where: bonds (distance) C4'-P energy: -109.992 bonds (distance) P-C4' energy: -104.540 flat angles C4'-P-C4' energy: -109.634 flat angles P-C4'-P energy: -76.406 tors. eta vs tors. theta energy: -159.781 Dist. restrs. and SS energy: 25.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1771.502190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.502190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.995910 (E_RNA) where: Base-Base interactions energy: -1307.541 where: short stacking energy: -591.695 Base-Backbone interact. energy: -0.610 local terms energy: -514.844668 where: bonds (distance) C4'-P energy: -89.588 bonds (distance) P-C4' energy: -96.518 flat angles C4'-P-C4' energy: -110.433 flat angles P-C4'-P energy: -60.387 tors. eta vs tors. theta energy: -157.919 Dist. restrs. and SS energy: 51.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1513.991365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.991365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.718293 (E_RNA) where: Base-Base interactions energy: -1076.865 where: short stacking energy: -445.465 Base-Backbone interact. energy: -2.659 local terms energy: -490.193389 where: bonds (distance) C4'-P energy: -120.831 bonds (distance) P-C4' energy: -118.085 flat angles C4'-P-C4' energy: -101.210 flat angles P-C4'-P energy: -64.923 tors. eta vs tors. theta energy: -85.143 Dist. restrs. and SS energy: 55.727 (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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -2330.556290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.556290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.084763 (E_RNA) where: Base-Base interactions energy: -1629.910 where: short stacking energy: -689.195 Base-Backbone interact. energy: -1.009 local terms energy: -731.165373 where: bonds (distance) C4'-P energy: -129.876 bonds (distance) P-C4' energy: -141.688 flat angles C4'-P-C4' energy: -159.614 flat angles P-C4'-P energy: -109.458 tors. eta vs tors. theta energy: -190.529 Dist. restrs. and SS energy: 31.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -2212.420614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.420614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.036489 (E_RNA) where: Base-Base interactions energy: -1580.066 where: short stacking energy: -652.900 Base-Backbone interact. energy: -1.666 local terms energy: -687.304364 where: bonds (distance) C4'-P energy: -134.971 bonds (distance) P-C4' energy: -144.648 flat angles C4'-P-C4' energy: -148.879 flat angles P-C4'-P energy: -87.928 tors. eta vs tors. theta energy: -170.878 Dist. restrs. and SS energy: 56.616 (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: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -2291.589873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.589873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.887000 (E_RNA) where: Base-Base interactions energy: -1623.133 where: short stacking energy: -695.320 Base-Backbone interact. energy: -2.804 local terms energy: -697.949496 where: bonds (distance) C4'-P energy: -123.878 bonds (distance) P-C4' energy: -143.461 flat angles C4'-P-C4' energy: -151.929 flat angles P-C4'-P energy: -87.474 tors. eta vs tors. theta energy: -191.207 Dist. restrs. and SS energy: 32.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -2145.461250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.461250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.752958 (E_RNA) where: Base-Base interactions energy: -1516.558 where: short stacking energy: -644.982 Base-Backbone interact. energy: -1.559 local terms energy: -662.635486 where: bonds (distance) C4'-P energy: -137.634 bonds (distance) P-C4' energy: -141.442 flat angles C4'-P-C4' energy: -140.509 flat angles P-C4'-P energy: -83.909 tors. eta vs tors. theta energy: -159.141 Dist. restrs. and SS energy: 35.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1955.539988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.539988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.462296 (E_RNA) where: Base-Base interactions energy: -1358.919 where: short stacking energy: -578.235 Base-Backbone interact. energy: -4.666 local terms energy: -640.876784 where: bonds (distance) C4'-P energy: -114.773 bonds (distance) P-C4' energy: -141.719 flat angles C4'-P-C4' energy: -133.115 flat angles P-C4'-P energy: -94.967 tors. eta vs tors. theta energy: -156.302 Dist. restrs. and SS energy: 48.922 (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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -2027.355827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.355827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.940103 (E_RNA) where: Base-Base interactions energy: -1437.309 where: short stacking energy: -616.210 Base-Backbone interact. energy: -1.144 local terms energy: -629.486433 where: bonds (distance) C4'-P energy: -105.168 bonds (distance) P-C4' energy: -134.271 flat angles C4'-P-C4' energy: -149.264 flat angles P-C4'-P energy: -86.175 tors. eta vs tors. theta energy: -154.609 Dist. restrs. and SS energy: 40.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -2083.379704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.379704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.582762 (E_RNA) where: Base-Base interactions energy: -1484.914 where: short stacking energy: -640.311 Base-Backbone interact. energy: -0.859 local terms energy: -613.809139 where: bonds (distance) C4'-P energy: -117.361 bonds (distance) P-C4' energy: -127.266 flat angles C4'-P-C4' energy: -124.707 flat angles P-C4'-P energy: -75.310 tors. eta vs tors. theta energy: -169.165 Dist. restrs. and SS energy: 16.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1979.269212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.269212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.003207 (E_RNA) where: Base-Base interactions energy: -1424.881 where: short stacking energy: -575.038 Base-Backbone interact. energy: -1.020 local terms energy: -590.102883 where: bonds (distance) C4'-P energy: -101.838 bonds (distance) P-C4' energy: -126.970 flat angles C4'-P-C4' energy: -130.278 flat angles P-C4'-P energy: -71.870 tors. eta vs tors. theta energy: -159.147 Dist. restrs. and SS energy: 36.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1910.661529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.661529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.806947 (E_RNA) where: Base-Base interactions energy: -1391.759 where: short stacking energy: -577.704 Base-Backbone interact. energy: 11.058 local terms energy: -567.105799 where: bonds (distance) C4'-P energy: -103.982 bonds (distance) P-C4' energy: -136.373 flat angles C4'-P-C4' energy: -119.369 flat angles P-C4'-P energy: -60.159 tors. eta vs tors. theta energy: -147.222 Dist. restrs. and SS energy: 37.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1621.696573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.696573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.296396 (E_RNA) where: Base-Base interactions energy: -1166.861 where: short stacking energy: -502.297 Base-Backbone interact. energy: -1.264 local terms energy: -494.171364 where: bonds (distance) C4'-P energy: -115.617 bonds (distance) P-C4' energy: -107.931 flat angles C4'-P-C4' energy: -102.184 flat angles P-C4'-P energy: -62.635 tors. eta vs tors. theta energy: -105.805 Dist. restrs. and SS energy: 40.600 (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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -2383.206720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.206720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.105182 (E_RNA) where: Base-Base interactions energy: -1679.039 where: short stacking energy: -711.266 Base-Backbone interact. energy: -1.838 local terms energy: -729.228177 where: bonds (distance) C4'-P energy: -138.023 bonds (distance) P-C4' energy: -140.441 flat angles C4'-P-C4' energy: -149.370 flat angles P-C4'-P energy: -103.255 tors. eta vs tors. theta energy: -198.139 Dist. restrs. and SS energy: 26.898 (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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -2245.198384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.198384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.708074 (E_RNA) where: Base-Base interactions energy: -1608.169 where: short stacking energy: -673.736 Base-Backbone interact. energy: -0.919 local terms energy: -677.620180 where: bonds (distance) C4'-P energy: -131.205 bonds (distance) P-C4' energy: -129.590 flat angles C4'-P-C4' energy: -159.918 flat angles P-C4'-P energy: -88.314 tors. eta vs tors. theta energy: -168.593 Dist. restrs. and SS energy: 41.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -2271.628585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.628585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.662334 (E_RNA) where: Base-Base interactions energy: -1598.986 where: short stacking energy: -678.687 Base-Backbone interact. energy: -0.791 local terms energy: -707.885661 where: bonds (distance) C4'-P energy: -135.315 bonds (distance) P-C4' energy: -142.393 flat angles C4'-P-C4' energy: -149.727 flat angles P-C4'-P energy: -91.763 tors. eta vs tors. theta energy: -188.688 Dist. restrs. and SS energy: 36.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -2204.870267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.870267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.911271 (E_RNA) where: Base-Base interactions energy: -1536.422 where: short stacking energy: -661.865 Base-Backbone interact. energy: -0.255 local terms energy: -694.234440 where: bonds (distance) C4'-P energy: -131.417 bonds (distance) P-C4' energy: -143.039 flat angles C4'-P-C4' energy: -155.492 flat angles P-C4'-P energy: -91.161 tors. eta vs tors. theta energy: -173.125 Dist. restrs. and SS energy: 26.041 (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: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -2134.000399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.000399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.148904 (E_RNA) where: Base-Base interactions energy: -1504.944 where: short stacking energy: -638.486 Base-Backbone interact. energy: -1.958 local terms energy: -662.247594 where: bonds (distance) C4'-P energy: -131.080 bonds (distance) P-C4' energy: -119.955 flat angles C4'-P-C4' energy: -143.195 flat angles P-C4'-P energy: -85.450 tors. eta vs tors. theta energy: -182.568 Dist. restrs. and SS energy: 35.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1906.457632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.457632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.243243 (E_RNA) where: Base-Base interactions energy: -1346.164 where: short stacking energy: -561.110 Base-Backbone interact. energy: -1.715 local terms energy: -600.363880 where: bonds (distance) C4'-P energy: -120.133 bonds (distance) P-C4' energy: -127.998 flat angles C4'-P-C4' energy: -150.179 flat angles P-C4'-P energy: -75.382 tors. eta vs tors. theta energy: -126.672 Dist. restrs. and SS energy: 41.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -2124.019343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.019343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.136924 (E_RNA) where: Base-Base interactions energy: -1525.329 where: short stacking energy: -651.342 Base-Backbone interact. energy: -2.098 local terms energy: -620.710591 where: bonds (distance) C4'-P energy: -119.185 bonds (distance) P-C4' energy: -115.008 flat angles C4'-P-C4' energy: -134.896 flat angles P-C4'-P energy: -78.962 tors. eta vs tors. theta energy: -172.659 Dist. restrs. and SS energy: 24.118 (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: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1993.519284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.519284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.203058 (E_RNA) where: Base-Base interactions energy: -1435.039 where: short stacking energy: -566.030 Base-Backbone interact. energy: 4.415 local terms energy: -598.578802 where: bonds (distance) C4'-P energy: -117.307 bonds (distance) P-C4' energy: -114.896 flat angles C4'-P-C4' energy: -124.882 flat angles P-C4'-P energy: -84.017 tors. eta vs tors. theta energy: -157.477 Dist. restrs. and SS energy: 35.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1950.131428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.131428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.225613 (E_RNA) where: Base-Base interactions energy: -1410.996 where: short stacking energy: -593.351 Base-Backbone interact. energy: 4.925 local terms energy: -575.154925 where: bonds (distance) C4'-P energy: -98.431 bonds (distance) P-C4' energy: -110.292 flat angles C4'-P-C4' energy: -129.060 flat angles P-C4'-P energy: -65.423 tors. eta vs tors. theta energy: -171.949 Dist. restrs. and SS energy: 31.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1647.791364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.791364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.928593 (E_RNA) where: Base-Base interactions energy: -1171.988 where: short stacking energy: -466.922 Base-Backbone interact. energy: -0.829 local terms energy: -515.111873 where: bonds (distance) C4'-P energy: -115.155 bonds (distance) P-C4' energy: -122.448 flat angles C4'-P-C4' energy: -111.730 flat angles P-C4'-P energy: -51.046 tors. eta vs tors. theta energy: -114.733 Dist. restrs. and SS energy: 40.137 (S_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: -2402.641258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.641258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.781285 (E_RNA) where: Base-Base interactions energy: -1689.190 where: short stacking energy: -704.414 Base-Backbone interact. energy: -1.696 local terms energy: -733.895394 where: bonds (distance) C4'-P energy: -128.224 bonds (distance) P-C4' energy: -156.028 flat angles C4'-P-C4' energy: -151.957 flat angles P-C4'-P energy: -109.414 tors. eta vs tors. theta energy: -188.272 Dist. restrs. and SS energy: 22.140 (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: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -2253.799820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.799820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.190069 (E_RNA) where: Base-Base interactions energy: -1611.112 where: short stacking energy: -653.332 Base-Backbone interact. energy: -1.331 local terms energy: -684.746547 where: bonds (distance) C4'-P energy: -137.719 bonds (distance) P-C4' energy: -145.894 flat angles C4'-P-C4' energy: -138.495 flat angles P-C4'-P energy: -87.409 tors. eta vs tors. theta energy: -175.230 Dist. restrs. and SS energy: 43.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -2283.680514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.680514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.357351 (E_RNA) where: Base-Base interactions energy: -1617.501 where: short stacking energy: -685.282 Base-Backbone interact. energy: -3.216 local terms energy: -701.640328 where: bonds (distance) C4'-P energy: -134.157 bonds (distance) P-C4' energy: -136.694 flat angles C4'-P-C4' energy: -149.319 flat angles P-C4'-P energy: -93.997 tors. eta vs tors. theta energy: -187.473 Dist. restrs. and SS energy: 38.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -2236.026266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.026266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.795576 (E_RNA) where: Base-Base interactions energy: -1590.208 where: short stacking energy: -658.129 Base-Backbone interact. energy: -1.311 local terms energy: -672.276462 where: bonds (distance) C4'-P energy: -129.775 bonds (distance) P-C4' energy: -126.370 flat angles C4'-P-C4' energy: -153.681 flat angles P-C4'-P energy: -81.908 tors. eta vs tors. theta energy: -180.541 Dist. restrs. and SS energy: 27.769 (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: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -2131.525698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.525698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.531510 (E_RNA) where: Base-Base interactions energy: -1513.632 where: short stacking energy: -626.378 Base-Backbone interact. energy: -0.867 local terms energy: -653.032420 where: bonds (distance) C4'-P energy: -123.099 bonds (distance) P-C4' energy: -116.399 flat angles C4'-P-C4' energy: -155.167 flat angles P-C4'-P energy: -86.952 tors. eta vs tors. theta energy: -171.415 Dist. restrs. and SS energy: 36.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -2260.688479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.688479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.095824 (E_RNA) where: Base-Base interactions energy: -1612.071 where: short stacking energy: -694.255 Base-Backbone interact. energy: -0.614 local terms energy: -661.410859 where: bonds (distance) C4'-P energy: -129.068 bonds (distance) P-C4' energy: -122.023 flat angles C4'-P-C4' energy: -146.423 flat angles P-C4'-P energy: -85.762 tors. eta vs tors. theta energy: -178.135 Dist. restrs. and SS energy: 13.407 (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: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1889.213276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.213276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.750475 (E_RNA) where: Base-Base interactions energy: -1356.249 where: short stacking energy: -578.191 Base-Backbone interact. energy: -1.175 local terms energy: -564.326837 where: bonds (distance) C4'-P energy: -103.049 bonds (distance) P-C4' energy: -114.634 flat angles C4'-P-C4' energy: -125.288 flat angles P-C4'-P energy: -77.418 tors. eta vs tors. theta energy: -143.939 Dist. restrs. and SS energy: 32.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1989.704901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.704901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.594713 (E_RNA) where: Base-Base interactions energy: -1428.396 where: short stacking energy: -598.410 Base-Backbone interact. energy: 0.104 local terms energy: -594.303044 where: bonds (distance) C4'-P energy: -113.031 bonds (distance) P-C4' energy: -106.372 flat angles C4'-P-C4' energy: -130.692 flat angles P-C4'-P energy: -90.524 tors. eta vs tors. theta energy: -153.684 Dist. restrs. and SS energy: 32.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1916.133588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.133588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.360699 (E_RNA) where: Base-Base interactions energy: -1368.362 where: short stacking energy: -589.660 Base-Backbone interact. energy: -1.943 local terms energy: -569.055457 where: bonds (distance) C4'-P energy: -109.647 bonds (distance) P-C4' energy: -99.436 flat angles C4'-P-C4' energy: -125.857 flat angles P-C4'-P energy: -72.751 tors. eta vs tors. theta energy: -161.364 Dist. restrs. and SS energy: 23.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1675.752380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.752380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.602137 (E_RNA) where: Base-Base interactions energy: -1198.974 where: short stacking energy: -482.442 Base-Backbone interact. energy: 2.620 local terms energy: -521.248788 where: bonds (distance) C4'-P energy: -97.506 bonds (distance) P-C4' energy: -111.409 flat angles C4'-P-C4' energy: -108.949 flat angles P-C4'-P energy: -81.460 tors. eta vs tors. theta energy: -121.925 Dist. restrs. and SS energy: 41.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -2423.257693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.257693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.963817 (E_RNA) where: Base-Base interactions energy: -1697.543 where: short stacking energy: -710.005 Base-Backbone interact. energy: -1.364 local terms energy: -753.057544 where: bonds (distance) C4'-P energy: -156.065 bonds (distance) P-C4' energy: -131.392 flat angles C4'-P-C4' energy: -165.298 flat angles P-C4'-P energy: -109.988 tors. eta vs tors. theta energy: -190.316 Dist. restrs. and SS energy: 28.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -2284.157043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.157043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.296002 (E_RNA) where: Base-Base interactions energy: -1641.577 where: short stacking energy: -676.782 Base-Backbone interact. energy: -1.878 local terms energy: -687.840589 where: bonds (distance) C4'-P energy: -141.598 bonds (distance) P-C4' energy: -134.518 flat angles C4'-P-C4' energy: -143.102 flat angles P-C4'-P energy: -91.680 tors. eta vs tors. theta energy: -176.943 Dist. restrs. and SS energy: 47.139 (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: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -2335.539342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.539342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.699086 (E_RNA) where: Base-Base interactions energy: -1656.782 where: short stacking energy: -717.906 Base-Backbone interact. energy: 0.292 local terms energy: -709.208740 where: bonds (distance) C4'-P energy: -128.592 bonds (distance) P-C4' energy: -135.389 flat angles C4'-P-C4' energy: -147.917 flat angles P-C4'-P energy: -101.803 tors. eta vs tors. theta energy: -195.509 Dist. restrs. and SS energy: 30.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -2316.349669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.349669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.981846 (E_RNA) where: Base-Base interactions energy: -1651.716 where: short stacking energy: -734.157 Base-Backbone interact. energy: -3.189 local terms energy: -686.076054 where: bonds (distance) C4'-P energy: -128.461 bonds (distance) P-C4' energy: -133.793 flat angles C4'-P-C4' energy: -153.536 flat angles P-C4'-P energy: -84.395 tors. eta vs tors. theta energy: -185.891 Dist. restrs. and SS energy: 24.632 (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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -2290.365797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.365797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.137795 (E_RNA) where: Base-Base interactions energy: -1618.867 where: short stacking energy: -655.093 Base-Backbone interact. energy: -2.511 local terms energy: -684.759499 where: bonds (distance) C4'-P energy: -136.754 bonds (distance) P-C4' energy: -137.870 flat angles C4'-P-C4' energy: -142.978 flat angles P-C4'-P energy: -95.019 tors. eta vs tors. theta energy: -172.138 Dist. restrs. and SS energy: 15.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -2106.946921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.946921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.827528 (E_RNA) where: Base-Base interactions energy: -1520.760 where: short stacking energy: -643.864 Base-Backbone interact. energy: -1.109 local terms energy: -627.958492 where: bonds (distance) C4'-P energy: -124.735 bonds (distance) P-C4' energy: -104.921 flat angles C4'-P-C4' energy: -140.992 flat angles P-C4'-P energy: -79.655 tors. eta vs tors. theta energy: -177.654 Dist. restrs. and SS energy: 42.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -2120.430764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.430764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.234500 (E_RNA) where: Base-Base interactions energy: -1528.878 where: short stacking energy: -644.733 Base-Backbone interact. energy: -0.287 local terms energy: -619.069187 where: bonds (distance) C4'-P energy: -106.010 bonds (distance) P-C4' energy: -125.209 flat angles C4'-P-C4' energy: -136.429 flat angles P-C4'-P energy: -87.020 tors. eta vs tors. theta energy: -164.401 Dist. restrs. and SS energy: 27.804 (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: 12 Temperature: 1.250000 Total energy: -1984.990510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.990510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.372692 (E_RNA) where: Base-Base interactions energy: -1441.740 where: short stacking energy: -594.882 Base-Backbone interact. energy: 1.920 local terms energy: -571.552380 where: bonds (distance) C4'-P energy: -103.026 bonds (distance) P-C4' energy: -103.142 flat angles C4'-P-C4' energy: -141.168 flat angles P-C4'-P energy: -75.398 tors. eta vs tors. theta energy: -148.817 Dist. restrs. and SS energy: 26.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1998.904669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.904669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.719007 (E_RNA) where: Base-Base interactions energy: -1433.836 where: short stacking energy: -570.087 Base-Backbone interact. energy: -4.556 local terms energy: -586.326698 where: bonds (distance) C4'-P energy: -110.765 bonds (distance) P-C4' energy: -117.008 flat angles C4'-P-C4' energy: -136.727 flat angles P-C4'-P energy: -63.414 tors. eta vs tors. theta energy: -158.413 Dist. restrs. and SS energy: 25.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1888.180233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.180233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.700962 (E_RNA) where: Base-Base interactions energy: -1356.873 where: short stacking energy: -546.829 Base-Backbone interact. energy: -2.020 local terms energy: -553.807842 where: bonds (distance) C4'-P energy: -105.873 bonds (distance) P-C4' energy: -120.425 flat angles C4'-P-C4' energy: -128.702 flat angles P-C4'-P energy: -50.627 tors. eta vs tors. theta energy: -148.180 Dist. restrs. and SS energy: 24.521 (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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2435.411346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.411346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.904936 (E_RNA) where: Base-Base interactions energy: -1733.439 where: short stacking energy: -719.647 Base-Backbone interact. energy: 2.473 local terms energy: -728.939799 where: bonds (distance) C4'-P energy: -129.496 bonds (distance) P-C4' energy: -149.784 flat angles C4'-P-C4' energy: -151.497 flat angles P-C4'-P energy: -105.885 tors. eta vs tors. theta energy: -192.278 Dist. restrs. and SS energy: 24.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -2363.678011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.678011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.695577 (E_RNA) where: Base-Base interactions energy: -1680.080 where: short stacking energy: -716.115 Base-Backbone interact. energy: -2.319 local terms energy: -715.297009 where: bonds (distance) C4'-P energy: -131.695 bonds (distance) P-C4' energy: -150.694 flat angles C4'-P-C4' energy: -141.063 flat angles P-C4'-P energy: -102.943 tors. eta vs tors. theta energy: -188.902 Dist. restrs. and SS energy: 34.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -2258.557607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.557607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.617761 (E_RNA) where: Base-Base interactions energy: -1602.222 where: short stacking energy: -679.703 Base-Backbone interact. energy: -1.977 local terms energy: -696.418260 where: bonds (distance) C4'-P energy: -120.496 bonds (distance) P-C4' energy: -132.695 flat angles C4'-P-C4' energy: -162.500 flat angles P-C4'-P energy: -102.517 tors. eta vs tors. theta energy: -178.211 Dist. restrs. and SS energy: 42.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -2374.058652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.058652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.361350 (E_RNA) where: Base-Base interactions energy: -1693.462 where: short stacking energy: -693.453 Base-Backbone interact. energy: 0.552 local terms energy: -690.451240 where: bonds (distance) C4'-P energy: -129.224 bonds (distance) P-C4' energy: -132.281 flat angles C4'-P-C4' energy: -156.354 flat angles P-C4'-P energy: -80.280 tors. eta vs tors. theta energy: -192.312 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: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -2259.759979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.759979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.468060 (E_RNA) where: Base-Base interactions energy: -1573.247 where: short stacking energy: -664.349 Base-Backbone interact. energy: -2.962 local terms energy: -700.259324 where: bonds (distance) C4'-P energy: -128.599 bonds (distance) P-C4' energy: -137.003 flat angles C4'-P-C4' energy: -147.519 flat angles P-C4'-P energy: -98.274 tors. eta vs tors. theta energy: -188.865 Dist. restrs. and SS energy: 16.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -2220.392570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.392570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.787300 (E_RNA) where: Base-Base interactions energy: -1563.681 where: short stacking energy: -663.943 Base-Backbone interact. energy: -0.693 local terms energy: -676.413173 where: bonds (distance) C4'-P energy: -120.426 bonds (distance) P-C4' energy: -132.932 flat angles C4'-P-C4' energy: -138.462 flat angles P-C4'-P energy: -96.424 tors. eta vs tors. theta energy: -188.169 Dist. restrs. and SS energy: 20.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -2045.745095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.745095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.163444 (E_RNA) where: Base-Base interactions energy: -1464.271 where: short stacking energy: -607.623 Base-Backbone interact. energy: -0.408 local terms energy: -614.484514 where: bonds (distance) C4'-P energy: -106.405 bonds (distance) P-C4' energy: -130.793 flat angles C4'-P-C4' energy: -136.567 flat angles P-C4'-P energy: -80.769 tors. eta vs tors. theta energy: -159.951 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: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -2057.084380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.084380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.443694 (E_RNA) where: Base-Base interactions energy: -1521.874 where: short stacking energy: -639.770 Base-Backbone interact. energy: -0.012 local terms energy: -560.558266 where: bonds (distance) C4'-P energy: -90.840 bonds (distance) P-C4' energy: -100.111 flat angles C4'-P-C4' energy: -127.261 flat angles P-C4'-P energy: -70.438 tors. eta vs tors. theta energy: -171.909 Dist. restrs. and SS energy: 25.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1925.907104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.907104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.893227 (E_RNA) where: Base-Base interactions energy: -1400.353 where: short stacking energy: -583.812 Base-Backbone interact. energy: -2.942 local terms energy: -555.598651 where: bonds (distance) C4'-P energy: -97.550 bonds (distance) P-C4' energy: -123.924 flat angles C4'-P-C4' energy: -114.065 flat angles P-C4'-P energy: -57.081 tors. eta vs tors. theta energy: -162.979 Dist. restrs. and SS energy: 32.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1889.312998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.312998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.603520 (E_RNA) where: Base-Base interactions energy: -1377.729 where: short stacking energy: -561.800 Base-Backbone interact. energy: -2.466 local terms energy: -535.408801 where: bonds (distance) C4'-P energy: -95.528 bonds (distance) P-C4' energy: -105.735 flat angles C4'-P-C4' energy: -111.858 flat angles P-C4'-P energy: -79.401 tors. eta vs tors. theta energy: -142.886 Dist. restrs. and SS energy: 26.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2484.450281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.450281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.733705 (E_RNA) where: Base-Base interactions energy: -1774.775 where: short stacking energy: -772.608 Base-Backbone interact. energy: -0.547 local terms energy: -727.412456 where: bonds (distance) C4'-P energy: -142.198 bonds (distance) P-C4' energy: -129.594 flat angles C4'-P-C4' energy: -155.546 flat angles P-C4'-P energy: -93.741 tors. eta vs tors. theta energy: -206.334 Dist. restrs. and SS energy: 18.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -2438.886790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.886790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.254334 (E_RNA) where: Base-Base interactions energy: -1757.856 where: short stacking energy: -749.056 Base-Backbone interact. energy: -2.515 local terms energy: -693.883857 where: bonds (distance) C4'-P energy: -123.296 bonds (distance) P-C4' energy: -130.338 flat angles C4'-P-C4' energy: -146.857 flat angles P-C4'-P energy: -102.896 tors. eta vs tors. theta energy: -190.497 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: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -2459.544463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.544463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.077944 (E_RNA) where: Base-Base interactions energy: -1737.199 where: short stacking energy: -743.397 Base-Backbone interact. energy: -0.638 local terms energy: -738.240277 where: bonds (distance) C4'-P energy: -141.105 bonds (distance) P-C4' energy: -139.324 flat angles C4'-P-C4' energy: -155.352 flat angles P-C4'-P energy: -107.356 tors. eta vs tors. theta energy: -195.103 Dist. restrs. and SS energy: 16.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -2200.333258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.333258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.841801 (E_RNA) where: Base-Base interactions energy: -1571.451 where: short stacking energy: -692.158 Base-Backbone interact. energy: -1.171 local terms energy: -668.220110 where: bonds (distance) C4'-P energy: -128.710 bonds (distance) P-C4' energy: -130.769 flat angles C4'-P-C4' energy: -142.814 flat angles P-C4'-P energy: -80.864 tors. eta vs tors. theta energy: -185.064 Dist. restrs. and SS energy: 40.509 (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: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -2295.082227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.082227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.215171 (E_RNA) where: Base-Base interactions energy: -1635.079 where: short stacking energy: -705.545 Base-Backbone interact. energy: -2.081 local terms energy: -672.055275 where: bonds (distance) C4'-P energy: -106.340 bonds (distance) P-C4' energy: -126.234 flat angles C4'-P-C4' energy: -150.458 flat angles P-C4'-P energy: -100.137 tors. eta vs tors. theta energy: -188.885 Dist. restrs. and SS energy: 14.133 (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: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -2250.008801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.008801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.788103 (E_RNA) where: Base-Base interactions energy: -1617.262 where: short stacking energy: -678.755 Base-Backbone interact. energy: 0.912 local terms energy: -651.438735 where: bonds (distance) C4'-P energy: -110.887 bonds (distance) P-C4' energy: -121.387 flat angles C4'-P-C4' energy: -147.129 flat angles P-C4'-P energy: -95.019 tors. eta vs tors. theta energy: -177.016 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: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -2169.012505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.012505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.552986 (E_RNA) where: Base-Base interactions energy: -1520.967 where: short stacking energy: -648.363 Base-Backbone interact. energy: -1.749 local terms energy: -666.837469 where: bonds (distance) C4'-P energy: -117.850 bonds (distance) P-C4' energy: -129.458 flat angles C4'-P-C4' energy: -140.264 flat angles P-C4'-P energy: -94.232 tors. eta vs tors. theta energy: -185.034 Dist. restrs. and SS energy: 20.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -2100.275820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.275820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.656619 (E_RNA) where: Base-Base interactions energy: -1503.543 where: short stacking energy: -619.673 Base-Backbone interact. energy: -1.902 local terms energy: -612.211517 where: bonds (distance) C4'-P energy: -97.538 bonds (distance) P-C4' energy: -125.813 flat angles C4'-P-C4' energy: -143.381 flat angles P-C4'-P energy: -70.296 tors. eta vs tors. theta energy: -175.184 Dist. restrs. and SS energy: 17.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1881.280020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.280020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.401697 (E_RNA) where: Base-Base interactions energy: -1326.540 where: short stacking energy: -556.429 Base-Backbone interact. energy: 1.172 local terms energy: -584.033559 where: bonds (distance) C4'-P energy: -105.230 bonds (distance) P-C4' energy: -119.216 flat angles C4'-P-C4' energy: -128.559 flat angles P-C4'-P energy: -84.672 tors. eta vs tors. theta energy: -146.357 Dist. restrs. and SS energy: 28.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1898.994755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.994755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.588254 (E_RNA) where: Base-Base interactions energy: -1366.074 where: short stacking energy: -545.089 Base-Backbone interact. energy: 6.014 local terms energy: -563.528990 where: bonds (distance) C4'-P energy: -124.174 bonds (distance) P-C4' energy: -114.256 flat angles C4'-P-C4' energy: -124.441 flat angles P-C4'-P energy: -56.854 tors. eta vs tors. theta energy: -143.804 Dist. restrs. and SS energy: 24.593 (S_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: 15 Temperature: 0.900000 Total energy: -2478.782435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.782435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.134322 (E_RNA) where: Base-Base interactions energy: -1758.039 where: short stacking energy: -752.482 Base-Backbone interact. energy: -2.044 local terms energy: -738.051878 where: bonds (distance) C4'-P energy: -115.807 bonds (distance) P-C4' energy: -154.768 flat angles C4'-P-C4' energy: -166.982 flat angles P-C4'-P energy: -98.445 tors. eta vs tors. theta energy: -202.050 Dist. restrs. and SS energy: 19.352 (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: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -2515.799107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.799107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.340732 (E_RNA) where: Base-Base interactions energy: -1774.354 where: short stacking energy: -758.973 Base-Backbone interact. energy: 1.371 local terms energy: -753.357940 where: bonds (distance) C4'-P energy: -147.783 bonds (distance) P-C4' energy: -146.028 flat angles C4'-P-C4' energy: -151.180 flat angles P-C4'-P energy: -94.883 tors. eta vs tors. theta energy: -213.483 Dist. restrs. and SS energy: 10.542 (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: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -2394.753720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.753720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.888728 (E_RNA) where: Base-Base interactions energy: -1718.730 where: short stacking energy: -722.954 Base-Backbone interact. energy: 7.374 local terms energy: -701.532694 where: bonds (distance) C4'-P energy: -136.878 bonds (distance) P-C4' energy: -118.079 flat angles C4'-P-C4' energy: -158.745 flat angles P-C4'-P energy: -99.566 tors. eta vs tors. theta energy: -188.265 Dist. restrs. and SS energy: 18.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -2343.948512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.948512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.922441 (E_RNA) where: Base-Base interactions energy: -1657.563 where: short stacking energy: -697.148 Base-Backbone interact. energy: -3.900 local terms energy: -695.459153 where: bonds (distance) C4'-P energy: -133.104 bonds (distance) P-C4' energy: -124.216 flat angles C4'-P-C4' energy: -152.063 flat angles P-C4'-P energy: -103.197 tors. eta vs tors. theta energy: -182.879 Dist. restrs. and SS energy: 12.974 (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: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -2183.245673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.245673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.274046 (E_RNA) where: Base-Base interactions energy: -1557.351 where: short stacking energy: -640.763 Base-Backbone interact. energy: -2.068 local terms energy: -659.854496 where: bonds (distance) C4'-P energy: -107.837 bonds (distance) P-C4' energy: -147.586 flat angles C4'-P-C4' energy: -136.289 flat angles P-C4'-P energy: -86.034 tors. eta vs tors. theta energy: -182.108 Dist. restrs. and SS energy: 36.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -2250.060670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.060670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.916082 (E_RNA) where: Base-Base interactions energy: -1614.174 where: short stacking energy: -687.069 Base-Backbone interact. energy: 1.432 local terms energy: -662.173559 where: bonds (distance) C4'-P energy: -122.960 bonds (distance) P-C4' energy: -135.217 flat angles C4'-P-C4' energy: -135.995 flat angles P-C4'-P energy: -91.681 tors. eta vs tors. theta energy: -176.321 Dist. restrs. and SS energy: 24.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -2158.944917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.944917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.702346 (E_RNA) where: Base-Base interactions energy: -1525.156 where: short stacking energy: -628.331 Base-Backbone interact. energy: 0.101 local terms energy: -659.647461 where: bonds (distance) C4'-P energy: -128.256 bonds (distance) P-C4' energy: -123.389 flat angles C4'-P-C4' energy: -148.049 flat angles P-C4'-P energy: -80.547 tors. eta vs tors. theta energy: -179.406 Dist. restrs. and SS energy: 25.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -2126.850356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.850356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.568170 (E_RNA) where: Base-Base interactions energy: -1540.553 where: short stacking energy: -666.236 Base-Backbone interact. energy: -0.622 local terms energy: -604.393104 where: bonds (distance) C4'-P energy: -93.180 bonds (distance) P-C4' energy: -102.406 flat angles C4'-P-C4' energy: -149.231 flat angles P-C4'-P energy: -85.177 tors. eta vs tors. theta energy: -174.399 Dist. restrs. and SS energy: 18.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1878.911542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.911542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.720170 (E_RNA) where: Base-Base interactions energy: -1348.032 where: short stacking energy: -547.113 Base-Backbone interact. energy: 0.392 local terms energy: -562.080612 where: bonds (distance) C4'-P energy: -121.781 bonds (distance) P-C4' energy: -103.219 flat angles C4'-P-C4' energy: -114.338 flat angles P-C4'-P energy: -78.420 tors. eta vs tors. theta energy: -144.323 Dist. restrs. and SS energy: 30.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1924.246037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.246037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.506737 (E_RNA) where: Base-Base interactions energy: -1373.618 where: short stacking energy: -555.731 Base-Backbone interact. energy: 1.214 local terms energy: -574.102783 where: bonds (distance) C4'-P energy: -112.341 bonds (distance) P-C4' energy: -134.755 flat angles C4'-P-C4' energy: -99.074 flat angles P-C4'-P energy: -91.522 tors. eta vs tors. theta energy: -136.410 Dist. restrs. and SS energy: 22.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2559.770617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.770617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.244902 (E_RNA) where: Base-Base interactions energy: -1825.814 where: short stacking energy: -772.136 Base-Backbone interact. energy: -2.216 local terms energy: -742.215337 where: bonds (distance) C4'-P energy: -143.405 bonds (distance) P-C4' energy: -150.545 flat angles C4'-P-C4' energy: -149.304 flat angles P-C4'-P energy: -91.368 tors. eta vs tors. theta energy: -207.594 Dist. restrs. and SS energy: 10.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -2443.932083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.932083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.073164 (E_RNA) where: Base-Base interactions energy: -1714.082 where: short stacking energy: -718.810 Base-Backbone interact. energy: -0.744 local terms energy: -752.247334 where: bonds (distance) C4'-P energy: -134.461 bonds (distance) P-C4' energy: -142.290 flat angles C4'-P-C4' energy: -160.820 flat angles P-C4'-P energy: -109.590 tors. eta vs tors. theta energy: -205.087 Dist. restrs. and SS energy: 23.141 (S_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: 16 Temperature: 1.000000 Total energy: -2459.263840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.263840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.021907 (E_RNA) where: Base-Base interactions energy: -1739.004 where: short stacking energy: -740.514 Base-Backbone interact. energy: -0.736 local terms energy: -736.281570 where: bonds (distance) C4'-P energy: -131.620 bonds (distance) P-C4' energy: -140.318 flat angles C4'-P-C4' energy: -159.385 flat angles P-C4'-P energy: -106.570 tors. eta vs tors. theta energy: -198.388 Dist. restrs. and SS energy: 16.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -2337.066525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.066525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.032394 (E_RNA) where: Base-Base interactions energy: -1663.291 where: short stacking energy: -687.434 Base-Backbone interact. energy: -2.398 local terms energy: -689.343261 where: bonds (distance) C4'-P energy: -128.387 bonds (distance) P-C4' energy: -120.467 flat angles C4'-P-C4' energy: -154.038 flat angles P-C4'-P energy: -98.069 tors. eta vs tors. theta energy: -188.383 Dist. restrs. and SS energy: 17.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -2377.104169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.104169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.451016 (E_RNA) where: Base-Base interactions energy: -1693.519 where: short stacking energy: -729.663 Base-Backbone interact. energy: 0.982 local terms energy: -701.914628 where: bonds (distance) C4'-P energy: -124.846 bonds (distance) P-C4' energy: -137.476 flat angles C4'-P-C4' energy: -149.929 flat angles P-C4'-P energy: -94.565 tors. eta vs tors. theta energy: -195.098 Dist. restrs. and SS energy: 17.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -2144.802437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.802437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.099906 (E_RNA) where: Base-Base interactions energy: -1545.637 where: short stacking energy: -663.462 Base-Backbone interact. energy: 0.129 local terms energy: -626.592659 where: bonds (distance) C4'-P energy: -108.072 bonds (distance) P-C4' energy: -116.656 flat angles C4'-P-C4' energy: -132.390 flat angles P-C4'-P energy: -84.286 tors. eta vs tors. theta energy: -185.189 Dist. restrs. and SS energy: 27.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -2227.222801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.222801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.850785 (E_RNA) where: Base-Base interactions energy: -1610.287 where: short stacking energy: -647.714 Base-Backbone interact. energy: -2.745 local terms energy: -627.818694 where: bonds (distance) C4'-P energy: -120.705 bonds (distance) P-C4' energy: -108.887 flat angles C4'-P-C4' energy: -137.687 flat angles P-C4'-P energy: -77.916 tors. eta vs tors. theta energy: -182.624 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: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -2106.154409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.154409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.009345 (E_RNA) where: Base-Base interactions energy: -1506.031 where: short stacking energy: -621.009 Base-Backbone interact. energy: -1.963 local terms energy: -616.015442 where: bonds (distance) C4'-P energy: -118.259 bonds (distance) P-C4' energy: -106.649 flat angles C4'-P-C4' energy: -137.662 flat angles P-C4'-P energy: -69.396 tors. eta vs tors. theta energy: -184.049 Dist. restrs. and SS energy: 17.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1968.121713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.121713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.313042 (E_RNA) where: Base-Base interactions energy: -1453.468 where: short stacking energy: -583.955 Base-Backbone interact. energy: 3.616 local terms energy: -548.461673 where: bonds (distance) C4'-P energy: -101.084 bonds (distance) P-C4' energy: -91.617 flat angles C4'-P-C4' energy: -132.140 flat angles P-C4'-P energy: -58.473 tors. eta vs tors. theta energy: -165.148 Dist. restrs. and SS energy: 30.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1957.063525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.063525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.052234 (E_RNA) where: Base-Base interactions energy: -1425.545 where: short stacking energy: -573.653 Base-Backbone interact. energy: -1.540 local terms energy: -545.966748 where: bonds (distance) C4'-P energy: -91.354 bonds (distance) P-C4' energy: -114.578 flat angles C4'-P-C4' energy: -132.334 flat angles P-C4'-P energy: -58.388 tors. eta vs tors. theta energy: -149.313 Dist. restrs. and SS energy: 15.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2544.676448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.676448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.200898 (E_RNA) where: Base-Base interactions energy: -1806.973 where: short stacking energy: -765.711 Base-Backbone interact. energy: -0.098 local terms energy: -750.129660 where: bonds (distance) C4'-P energy: -139.947 bonds (distance) P-C4' energy: -141.153 flat angles C4'-P-C4' energy: -154.301 flat angles P-C4'-P energy: -99.514 tors. eta vs tors. theta energy: -215.216 Dist. restrs. and SS energy: 12.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -2460.603451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.603451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.303179 (E_RNA) where: Base-Base interactions energy: -1729.991 where: short stacking energy: -727.871 Base-Backbone interact. energy: 0.463 local terms energy: -753.774536 where: bonds (distance) C4'-P energy: -140.381 bonds (distance) P-C4' energy: -137.255 flat angles C4'-P-C4' energy: -151.759 flat angles P-C4'-P energy: -119.938 tors. eta vs tors. theta energy: -204.443 Dist. restrs. and SS energy: 22.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -2438.467316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.467316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.534967 (E_RNA) where: Base-Base interactions energy: -1730.570 where: short stacking energy: -726.354 Base-Backbone interact. energy: -2.774 local terms energy: -720.190589 where: bonds (distance) C4'-P energy: -116.527 bonds (distance) P-C4' energy: -133.837 flat angles C4'-P-C4' energy: -162.820 flat angles P-C4'-P energy: -109.754 tors. eta vs tors. theta energy: -197.252 Dist. restrs. and SS energy: 15.068 (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: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -2433.954398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.954398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.879354 (E_RNA) where: Base-Base interactions energy: -1729.676 where: short stacking energy: -730.229 Base-Backbone interact. energy: -1.986 local terms energy: -727.217554 where: bonds (distance) C4'-P energy: -122.327 bonds (distance) P-C4' energy: -123.761 flat angles C4'-P-C4' energy: -165.453 flat angles P-C4'-P energy: -119.884 tors. eta vs tors. theta energy: -195.793 Dist. restrs. and SS energy: 24.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -2271.067684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.067684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.524052 (E_RNA) where: Base-Base interactions energy: -1628.869 where: short stacking energy: -702.268 Base-Backbone interact. energy: -1.576 local terms energy: -662.078624 where: bonds (distance) C4'-P energy: -136.684 bonds (distance) P-C4' energy: -110.500 flat angles C4'-P-C4' energy: -143.612 flat angles P-C4'-P energy: -81.839 tors. eta vs tors. theta energy: -189.444 Dist. restrs. and SS energy: 21.456 (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: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -2304.694837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.694837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.096322 (E_RNA) where: Base-Base interactions energy: -1647.589 where: short stacking energy: -708.249 Base-Backbone interact. energy: -2.321 local terms energy: -669.186485 where: bonds (distance) C4'-P energy: -126.475 bonds (distance) P-C4' energy: -122.641 flat angles C4'-P-C4' energy: -140.099 flat angles P-C4'-P energy: -89.159 tors. eta vs tors. theta energy: -190.813 Dist. restrs. and SS energy: 14.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -2093.555021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.555021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.106119 (E_RNA) where: Base-Base interactions energy: -1484.906 where: short stacking energy: -654.378 Base-Backbone interact. energy: 2.469 local terms energy: -649.669871 where: bonds (distance) C4'-P energy: -116.721 bonds (distance) P-C4' energy: -128.551 flat angles C4'-P-C4' energy: -135.693 flat angles P-C4'-P energy: -81.951 tors. eta vs tors. theta energy: -186.753 Dist. restrs. and SS energy: 38.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -2099.678054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.678054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.295694 (E_RNA) where: Base-Base interactions energy: -1519.500 where: short stacking energy: -642.900 Base-Backbone interact. energy: -0.078 local terms energy: -598.717573 where: bonds (distance) C4'-P energy: -93.305 bonds (distance) P-C4' energy: -105.978 flat angles C4'-P-C4' energy: -138.028 flat angles P-C4'-P energy: -76.193 tors. eta vs tors. theta energy: -185.214 Dist. restrs. and SS energy: 18.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -2020.969537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.969537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.597688 (E_RNA) where: Base-Base interactions energy: -1434.227 where: short stacking energy: -625.767 Base-Backbone interact. energy: -0.475 local terms energy: -616.896061 where: bonds (distance) C4'-P energy: -115.791 bonds (distance) P-C4' energy: -108.765 flat angles C4'-P-C4' energy: -128.752 flat angles P-C4'-P energy: -87.857 tors. eta vs tors. theta energy: -175.731 Dist. restrs. and SS energy: 30.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1988.504290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.504290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.977858 (E_RNA) where: Base-Base interactions energy: -1427.902 where: short stacking energy: -568.705 Base-Backbone interact. energy: -2.382 local terms energy: -574.693795 where: bonds (distance) C4'-P energy: -104.455 bonds (distance) P-C4' energy: -120.771 flat angles C4'-P-C4' energy: -128.508 flat angles P-C4'-P energy: -75.457 tors. eta vs tors. theta energy: -145.504 Dist. restrs. and SS energy: 16.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2580.834813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.834813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.082693 (E_RNA) where: Base-Base interactions energy: -1843.112 where: short stacking energy: -800.483 Base-Backbone interact. energy: -1.857 local terms energy: -747.113834 where: bonds (distance) C4'-P energy: -138.930 bonds (distance) P-C4' energy: -135.275 flat angles C4'-P-C4' energy: -160.364 flat angles P-C4'-P energy: -97.781 tors. eta vs tors. theta energy: -214.764 Dist. restrs. and SS energy: 11.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -2504.825939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.825939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.384199 (E_RNA) where: Base-Base interactions energy: -1787.341 where: short stacking energy: -759.561 Base-Backbone interact. energy: -2.709 local terms energy: -732.333992 where: bonds (distance) C4'-P energy: -135.286 bonds (distance) P-C4' energy: -124.042 flat angles C4'-P-C4' energy: -156.433 flat angles P-C4'-P energy: -105.998 tors. eta vs tors. theta energy: -210.574 Dist. restrs. and SS energy: 17.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -2433.787730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.787730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.524069 (E_RNA) where: Base-Base interactions energy: -1733.523 where: short stacking energy: -723.710 Base-Backbone interact. energy: 1.781 local terms energy: -718.782355 where: bonds (distance) C4'-P energy: -143.785 bonds (distance) P-C4' energy: -132.669 flat angles C4'-P-C4' energy: -144.351 flat angles P-C4'-P energy: -91.150 tors. eta vs tors. theta energy: -206.828 Dist. restrs. and SS energy: 16.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -2453.507284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.507284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.528580 (E_RNA) where: Base-Base interactions energy: -1767.762 where: short stacking energy: -747.640 Base-Backbone interact. energy: -0.647 local terms energy: -708.119963 where: bonds (distance) C4'-P energy: -124.033 bonds (distance) P-C4' energy: -129.751 flat angles C4'-P-C4' energy: -145.695 flat angles P-C4'-P energy: -104.703 tors. eta vs tors. theta energy: -203.938 Dist. restrs. and SS energy: 23.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -2338.882303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.882303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.947295 (E_RNA) where: Base-Base interactions energy: -1672.322 where: short stacking energy: -693.245 Base-Backbone interact. energy: -1.024 local terms energy: -676.601315 where: bonds (distance) C4'-P energy: -106.179 bonds (distance) P-C4' energy: -121.908 flat angles C4'-P-C4' energy: -151.325 flat angles P-C4'-P energy: -106.757 tors. eta vs tors. theta energy: -190.432 Dist. restrs. and SS energy: 11.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -2239.578248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.578248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.409128 (E_RNA) where: Base-Base interactions energy: -1596.836 where: short stacking energy: -662.657 Base-Backbone interact. energy: -1.740 local terms energy: -656.833139 where: bonds (distance) C4'-P energy: -128.516 bonds (distance) P-C4' energy: -102.010 flat angles C4'-P-C4' energy: -149.260 flat angles P-C4'-P energy: -90.450 tors. eta vs tors. theta energy: -186.597 Dist. restrs. and SS energy: 15.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -2103.269678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.269678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.738910 (E_RNA) where: Base-Base interactions energy: -1525.453 where: short stacking energy: -660.423 Base-Backbone interact. energy: -2.800 local terms energy: -613.486101 where: bonds (distance) C4'-P energy: -107.892 bonds (distance) P-C4' energy: -102.746 flat angles C4'-P-C4' energy: -141.892 flat angles P-C4'-P energy: -91.865 tors. eta vs tors. theta energy: -169.091 Dist. restrs. and SS energy: 38.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -2093.636453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.636453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.169277 (E_RNA) where: Base-Base interactions energy: -1519.688 where: short stacking energy: -627.455 Base-Backbone interact. energy: 1.790 local terms energy: -596.271314 where: bonds (distance) C4'-P energy: -81.722 bonds (distance) P-C4' energy: -112.791 flat angles C4'-P-C4' energy: -144.035 flat angles P-C4'-P energy: -81.908 tors. eta vs tors. theta energy: -175.815 Dist. restrs. and SS energy: 20.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -2024.095909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.095909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.202646 (E_RNA) where: Base-Base interactions energy: -1412.344 where: short stacking energy: -602.422 Base-Backbone interact. energy: -4.086 local terms energy: -629.772643 where: bonds (distance) C4'-P energy: -125.062 bonds (distance) P-C4' energy: -120.044 flat angles C4'-P-C4' energy: -132.904 flat angles P-C4'-P energy: -75.692 tors. eta vs tors. theta energy: -176.071 Dist. restrs. and SS energy: 22.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1982.615619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.615619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.366227 (E_RNA) where: Base-Base interactions energy: -1449.074 where: short stacking energy: -584.116 Base-Backbone interact. energy: 3.186 local terms energy: -547.478279 where: bonds (distance) C4'-P energy: -95.222 bonds (distance) P-C4' energy: -101.348 flat angles C4'-P-C4' energy: -120.636 flat angles P-C4'-P energy: -86.063 tors. eta vs tors. theta energy: -144.209 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: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2623.474217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.474217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.749442 (E_RNA) where: Base-Base interactions energy: -1848.948 where: short stacking energy: -798.779 Base-Backbone interact. energy: -0.687 local terms energy: -784.114024 where: bonds (distance) C4'-P energy: -151.382 bonds (distance) P-C4' energy: -134.030 flat angles C4'-P-C4' energy: -169.545 flat angles P-C4'-P energy: -108.625 tors. eta vs tors. theta energy: -220.531 Dist. restrs. and SS energy: 10.275 (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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2489.584870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.584870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.984061 (E_RNA) where: Base-Base interactions energy: -1738.923 where: short stacking energy: -736.095 Base-Backbone interact. energy: -2.730 local terms energy: -765.330988 where: bonds (distance) C4'-P energy: -144.630 bonds (distance) P-C4' energy: -141.516 flat angles C4'-P-C4' energy: -166.336 flat angles P-C4'-P energy: -104.155 tors. eta vs tors. theta energy: -208.695 Dist. restrs. and SS energy: 17.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -2470.356889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.356889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.604841 (E_RNA) where: Base-Base interactions energy: -1757.336 where: short stacking energy: -726.585 Base-Backbone interact. energy: -4.330 local terms energy: -725.938611 where: bonds (distance) C4'-P energy: -124.613 bonds (distance) P-C4' energy: -130.021 flat angles C4'-P-C4' energy: -160.913 flat angles P-C4'-P energy: -94.033 tors. eta vs tors. theta energy: -216.358 Dist. restrs. and SS energy: 17.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -2374.689535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.689535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.339123 (E_RNA) where: Base-Base interactions energy: -1688.218 where: short stacking energy: -701.177 Base-Backbone interact. energy: -3.660 local terms energy: -701.460832 where: bonds (distance) C4'-P energy: -140.451 bonds (distance) P-C4' energy: -120.009 flat angles C4'-P-C4' energy: -148.607 flat angles P-C4'-P energy: -102.185 tors. eta vs tors. theta energy: -190.208 Dist. restrs. and SS energy: 18.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -2329.580210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.580210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.221174 (E_RNA) where: Base-Base interactions energy: -1646.640 where: short stacking energy: -677.939 Base-Backbone interact. energy: -3.121 local terms energy: -694.460525 where: bonds (distance) C4'-P energy: -125.542 bonds (distance) P-C4' energy: -132.371 flat angles C4'-P-C4' energy: -144.595 flat angles P-C4'-P energy: -92.380 tors. eta vs tors. theta energy: -199.573 Dist. restrs. and SS energy: 14.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -2287.986317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.986317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.573534 (E_RNA) where: Base-Base interactions energy: -1616.939 where: short stacking energy: -672.900 Base-Backbone interact. energy: -1.988 local terms energy: -688.646837 where: bonds (distance) C4'-P energy: -113.121 bonds (distance) P-C4' energy: -121.420 flat angles C4'-P-C4' energy: -146.754 flat angles P-C4'-P energy: -104.576 tors. eta vs tors. theta energy: -202.777 Dist. restrs. and SS energy: 19.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -2158.669371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.669371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.556778 (E_RNA) where: Base-Base interactions energy: -1509.251 where: short stacking energy: -644.530 Base-Backbone interact. energy: -1.133 local terms energy: -683.172883 where: bonds (distance) C4'-P energy: -133.529 bonds (distance) P-C4' energy: -111.873 flat angles C4'-P-C4' energy: -147.498 flat angles P-C4'-P energy: -109.872 tors. eta vs tors. theta energy: -180.400 Dist. restrs. and SS energy: 34.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -2146.666210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.666210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.090389 (E_RNA) where: Base-Base interactions energy: -1535.801 where: short stacking energy: -643.557 Base-Backbone interact. energy: 4.653 local terms energy: -639.942338 where: bonds (distance) C4'-P energy: -94.506 bonds (distance) P-C4' energy: -121.744 flat angles C4'-P-C4' energy: -152.167 flat angles P-C4'-P energy: -84.026 tors. eta vs tors. theta energy: -187.499 Dist. restrs. and SS energy: 24.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -2005.661963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.661963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.232650 (E_RNA) where: Base-Base interactions energy: -1446.138 where: short stacking energy: -598.436 Base-Backbone interact. energy: -2.520 local terms energy: -581.574707 where: bonds (distance) C4'-P energy: -112.225 bonds (distance) P-C4' energy: -94.964 flat angles C4'-P-C4' energy: -119.567 flat angles P-C4'-P energy: -87.162 tors. eta vs tors. theta energy: -167.659 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: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1919.680054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.680054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.709584 (E_RNA) where: Base-Base interactions energy: -1372.448 where: short stacking energy: -555.674 Base-Backbone interact. energy: -2.206 local terms energy: -569.055577 where: bonds (distance) C4'-P energy: -107.378 bonds (distance) P-C4' energy: -109.031 flat angles C4'-P-C4' energy: -120.552 flat angles P-C4'-P energy: -82.602 tors. eta vs tors. theta energy: -149.493 Dist. restrs. and SS energy: 24.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2595.351797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.351797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.993698 (E_RNA) where: Base-Base interactions energy: -1828.313 where: short stacking energy: -791.406 Base-Backbone interact. energy: -1.106 local terms energy: -775.574866 where: bonds (distance) C4'-P energy: -143.651 bonds (distance) P-C4' energy: -140.420 flat angles C4'-P-C4' energy: -167.237 flat angles P-C4'-P energy: -100.939 tors. eta vs tors. theta energy: -223.328 Dist. restrs. and SS energy: 9.642 (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: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2512.892347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.892347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.393710 (E_RNA) where: Base-Base interactions energy: -1770.859 where: short stacking energy: -742.591 Base-Backbone interact. energy: -3.417 local terms energy: -757.117325 where: bonds (distance) C4'-P energy: -141.166 bonds (distance) P-C4' energy: -136.319 flat angles C4'-P-C4' energy: -163.946 flat angles P-C4'-P energy: -103.171 tors. eta vs tors. theta energy: -212.515 Dist. restrs. and SS energy: 18.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -2456.155623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.155623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.750022 (E_RNA) where: Base-Base interactions energy: -1733.037 where: short stacking energy: -733.465 Base-Backbone interact. energy: -4.672 local terms energy: -735.041531 where: bonds (distance) C4'-P energy: -138.577 bonds (distance) P-C4' energy: -129.757 flat angles C4'-P-C4' energy: -153.786 flat angles P-C4'-P energy: -105.929 tors. eta vs tors. theta energy: -206.993 Dist. restrs. and SS energy: 16.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -2396.919010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.919010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.698567 (E_RNA) where: Base-Base interactions energy: -1735.573 where: short stacking energy: -731.265 Base-Backbone interact. energy: -2.337 local terms energy: -677.788792 where: bonds (distance) C4'-P energy: -114.491 bonds (distance) P-C4' energy: -121.717 flat angles C4'-P-C4' energy: -152.956 flat angles P-C4'-P energy: -87.540 tors. eta vs tors. theta energy: -201.085 Dist. restrs. and SS energy: 18.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -2349.697092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.697092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.957284 (E_RNA) where: Base-Base interactions energy: -1704.862 where: short stacking energy: -694.728 Base-Backbone interact. energy: -2.190 local terms energy: -655.904948 where: bonds (distance) C4'-P energy: -101.446 bonds (distance) P-C4' energy: -125.798 flat angles C4'-P-C4' energy: -147.002 flat angles P-C4'-P energy: -90.742 tors. eta vs tors. theta energy: -190.917 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: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -2272.071119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.071119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.235215 (E_RNA) where: Base-Base interactions energy: -1580.915 where: short stacking energy: -661.664 Base-Backbone interact. energy: -2.163 local terms energy: -708.156998 where: bonds (distance) C4'-P energy: -114.673 bonds (distance) P-C4' energy: -137.483 flat angles C4'-P-C4' energy: -156.179 flat angles P-C4'-P energy: -115.624 tors. eta vs tors. theta energy: -184.198 Dist. restrs. and SS energy: 19.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -2179.170189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.170189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.115646 (E_RNA) where: Base-Base interactions energy: -1582.515 where: short stacking energy: -636.574 Base-Backbone interact. energy: -0.470 local terms energy: -613.130396 where: bonds (distance) C4'-P energy: -84.074 bonds (distance) P-C4' energy: -122.052 flat angles C4'-P-C4' energy: -142.075 flat angles P-C4'-P energy: -95.249 tors. eta vs tors. theta energy: -169.681 Dist. restrs. and SS energy: 16.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -2067.894625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.894625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.256747 (E_RNA) where: Base-Base interactions energy: -1506.491 where: short stacking energy: -630.181 Base-Backbone interact. energy: -0.283 local terms energy: -590.482404 where: bonds (distance) C4'-P energy: -101.707 bonds (distance) P-C4' energy: -102.910 flat angles C4'-P-C4' energy: -139.254 flat angles P-C4'-P energy: -78.679 tors. eta vs tors. theta energy: -167.932 Dist. restrs. and SS energy: 29.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -2101.928135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.928135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.004711 (E_RNA) where: Base-Base interactions energy: -1498.359 where: short stacking energy: -636.652 Base-Backbone interact. energy: -2.054 local terms energy: -623.591393 where: bonds (distance) C4'-P energy: -114.151 bonds (distance) P-C4' energy: -118.782 flat angles C4'-P-C4' energy: -141.078 flat angles P-C4'-P energy: -79.648 tors. eta vs tors. theta energy: -169.932 Dist. restrs. and SS energy: 22.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -2045.918459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.918459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.139167 (E_RNA) where: Base-Base interactions energy: -1428.345 where: short stacking energy: -588.746 Base-Backbone interact. energy: -2.671 local terms energy: -636.123118 where: bonds (distance) C4'-P energy: -111.151 bonds (distance) P-C4' energy: -123.653 flat angles C4'-P-C4' energy: -133.510 flat angles P-C4'-P energy: -96.768 tors. eta vs tors. theta energy: -171.042 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: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2602.583870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.583870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.831363 (E_RNA) where: Base-Base interactions energy: -1834.961 where: short stacking energy: -793.240 Base-Backbone interact. energy: -1.367 local terms energy: -776.504136 where: bonds (distance) C4'-P energy: -141.462 bonds (distance) P-C4' energy: -140.416 flat angles C4'-P-C4' energy: -165.164 flat angles P-C4'-P energy: -114.098 tors. eta vs tors. theta energy: -215.365 Dist. restrs. and SS energy: 10.247 (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: 21 Temperature: 0.950000 Total energy: -2521.140740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.140740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.556028 (E_RNA) where: Base-Base interactions energy: -1784.128 where: short stacking energy: -777.872 Base-Backbone interact. energy: -1.795 local terms energy: -748.632598 where: bonds (distance) C4'-P energy: -128.674 bonds (distance) P-C4' energy: -141.869 flat angles C4'-P-C4' energy: -153.306 flat angles P-C4'-P energy: -106.706 tors. eta vs tors. theta energy: -218.079 Dist. restrs. and SS energy: 13.415 (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: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -2444.675061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.675061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.175940 (E_RNA) where: Base-Base interactions energy: -1721.361 where: short stacking energy: -716.500 Base-Backbone interact. energy: 1.657 local terms energy: -740.472148 where: bonds (distance) C4'-P energy: -129.038 bonds (distance) P-C4' energy: -145.440 flat angles C4'-P-C4' energy: -161.461 flat angles P-C4'-P energy: -95.552 tors. eta vs tors. theta energy: -208.981 Dist. restrs. and SS energy: 15.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -2422.962773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.962773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.201216 (E_RNA) where: Base-Base interactions energy: -1736.704 where: short stacking energy: -702.363 Base-Backbone interact. energy: 1.623 local terms energy: -705.120136 where: bonds (distance) C4'-P energy: -135.765 bonds (distance) P-C4' energy: -129.110 flat angles C4'-P-C4' energy: -141.564 flat angles P-C4'-P energy: -104.799 tors. eta vs tors. theta energy: -193.882 Dist. restrs. and SS energy: 17.238 (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: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -2357.209433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.209433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.048757 (E_RNA) where: Base-Base interactions energy: -1677.373 where: short stacking energy: -717.802 Base-Backbone interact. energy: -0.526 local terms energy: -694.149693 where: bonds (distance) C4'-P energy: -127.104 bonds (distance) P-C4' energy: -132.085 flat angles C4'-P-C4' energy: -147.786 flat angles P-C4'-P energy: -88.371 tors. eta vs tors. theta energy: -198.802 Dist. restrs. and SS energy: 14.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -2271.586719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.586719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.985523 (E_RNA) where: Base-Base interactions energy: -1623.458 where: short stacking energy: -672.028 Base-Backbone interact. energy: -0.644 local terms energy: -662.884223 where: bonds (distance) C4'-P energy: -115.853 bonds (distance) P-C4' energy: -122.081 flat angles C4'-P-C4' energy: -144.596 flat angles P-C4'-P energy: -89.427 tors. eta vs tors. theta energy: -190.927 Dist. restrs. and SS energy: 15.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -2254.318118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.318118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.336071 (E_RNA) where: Base-Base interactions energy: -1595.472 where: short stacking energy: -664.148 Base-Backbone interact. energy: -1.313 local terms energy: -675.550707 where: bonds (distance) C4'-P energy: -126.555 bonds (distance) P-C4' energy: -115.113 flat angles C4'-P-C4' energy: -145.480 flat angles P-C4'-P energy: -88.879 tors. eta vs tors. theta energy: -199.523 Dist. restrs. and SS energy: 18.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -2114.922989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.922989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.841088 (E_RNA) where: Base-Base interactions energy: -1525.453 where: short stacking energy: -642.152 Base-Backbone interact. energy: 0.230 local terms energy: -622.618015 where: bonds (distance) C4'-P energy: -113.971 bonds (distance) P-C4' energy: -100.584 flat angles C4'-P-C4' energy: -131.019 flat angles P-C4'-P energy: -95.571 tors. eta vs tors. theta energy: -181.472 Dist. restrs. and SS energy: 32.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -2003.605682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.605682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.490310 (E_RNA) where: Base-Base interactions energy: -1442.713 where: short stacking energy: -593.518 Base-Backbone interact. energy: -2.690 local terms energy: -576.086672 where: bonds (distance) C4'-P energy: -109.912 bonds (distance) P-C4' energy: -92.805 flat angles C4'-P-C4' energy: -134.303 flat angles P-C4'-P energy: -74.963 tors. eta vs tors. theta energy: -164.104 Dist. restrs. and SS energy: 17.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1990.348327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.348327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.861886 (E_RNA) where: Base-Base interactions energy: -1446.830 where: short stacking energy: -632.731 Base-Backbone interact. energy: -1.574 local terms energy: -565.457671 where: bonds (distance) C4'-P energy: -82.659 bonds (distance) P-C4' energy: -108.470 flat angles C4'-P-C4' energy: -119.733 flat angles P-C4'-P energy: -81.329 tors. eta vs tors. theta energy: -173.266 Dist. restrs. and SS energy: 23.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2625.750882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.750882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.600789 (E_RNA) where: Base-Base interactions energy: -1863.465 where: short stacking energy: -795.621 Base-Backbone interact. energy: 1.719 local terms energy: -773.854901 where: bonds (distance) C4'-P energy: -142.118 bonds (distance) P-C4' energy: -141.297 flat angles C4'-P-C4' energy: -165.533 flat angles P-C4'-P energy: -102.599 tors. eta vs tors. theta energy: -222.308 Dist. restrs. and SS energy: 9.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2527.784967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.784967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.142890 (E_RNA) where: Base-Base interactions energy: -1776.472 where: short stacking energy: -736.329 Base-Backbone interact. energy: -1.227 local terms energy: -764.443882 where: bonds (distance) C4'-P energy: -136.193 bonds (distance) P-C4' energy: -138.952 flat angles C4'-P-C4' energy: -154.603 flat angles P-C4'-P energy: -118.676 tors. eta vs tors. theta energy: -216.020 Dist. restrs. and SS energy: 14.358 (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: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -2449.124520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.124520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.057898 (E_RNA) where: Base-Base interactions energy: -1720.117 where: short stacking energy: -729.067 Base-Backbone interact. energy: -3.556 local terms energy: -744.384667 where: bonds (distance) C4'-P energy: -128.388 bonds (distance) P-C4' energy: -141.321 flat angles C4'-P-C4' energy: -161.630 flat angles P-C4'-P energy: -97.770 tors. eta vs tors. theta energy: -215.276 Dist. restrs. and SS energy: 18.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -2450.178250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.178250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.225327 (E_RNA) where: Base-Base interactions energy: -1749.217 where: short stacking energy: -732.507 Base-Backbone interact. energy: 0.262 local terms energy: -713.270407 where: bonds (distance) C4'-P energy: -139.954 bonds (distance) P-C4' energy: -136.018 flat angles C4'-P-C4' energy: -146.083 flat angles P-C4'-P energy: -93.295 tors. eta vs tors. theta energy: -197.921 Dist. restrs. and SS energy: 12.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -2351.246932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.246932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.434472 (E_RNA) where: Base-Base interactions energy: -1670.387 where: short stacking energy: -704.229 Base-Backbone interact. energy: 0.082 local terms energy: -695.128962 where: bonds (distance) C4'-P energy: -117.229 bonds (distance) P-C4' energy: -134.420 flat angles C4'-P-C4' energy: -146.810 flat angles P-C4'-P energy: -105.910 tors. eta vs tors. theta energy: -190.759 Dist. restrs. and SS energy: 14.188 (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: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -2266.895199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.895199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.652264 (E_RNA) where: Base-Base interactions energy: -1615.335 where: short stacking energy: -676.453 Base-Backbone interact. energy: -4.137 local terms energy: -670.179852 where: bonds (distance) C4'-P energy: -126.195 bonds (distance) P-C4' energy: -105.430 flat angles C4'-P-C4' energy: -152.696 flat angles P-C4'-P energy: -102.442 tors. eta vs tors. theta energy: -183.417 Dist. restrs. and SS energy: 22.757 (S_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: 22 Temperature: 1.200000 Total energy: -2254.238930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.238930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.754628 (E_RNA) where: Base-Base interactions energy: -1613.100 where: short stacking energy: -695.243 Base-Backbone interact. energy: -1.013 local terms energy: -661.641364 where: bonds (distance) C4'-P energy: -123.964 bonds (distance) P-C4' energy: -125.584 flat angles C4'-P-C4' energy: -136.140 flat angles P-C4'-P energy: -91.201 tors. eta vs tors. theta energy: -184.752 Dist. restrs. and SS energy: 21.516 (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: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -2066.038185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.038185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.735796 (E_RNA) where: Base-Base interactions energy: -1500.183 where: short stacking energy: -649.193 Base-Backbone interact. energy: -1.644 local terms energy: -598.908223 where: bonds (distance) C4'-P energy: -90.463 bonds (distance) P-C4' energy: -116.523 flat angles C4'-P-C4' energy: -142.522 flat angles P-C4'-P energy: -83.986 tors. eta vs tors. theta energy: -165.415 Dist. restrs. and SS energy: 34.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -2079.335107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.335107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.060251 (E_RNA) where: Base-Base interactions energy: -1490.131 where: short stacking energy: -603.084 Base-Backbone interact. energy: -0.974 local terms energy: -611.955743 where: bonds (distance) C4'-P energy: -124.558 bonds (distance) P-C4' energy: -114.572 flat angles C4'-P-C4' energy: -131.045 flat angles P-C4'-P energy: -73.032 tors. eta vs tors. theta energy: -168.749 Dist. restrs. and SS energy: 23.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1985.699385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.699385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.253859 (E_RNA) where: Base-Base interactions energy: -1448.616 where: short stacking energy: -607.977 Base-Backbone interact. energy: -3.375 local terms energy: -553.262516 where: bonds (distance) C4'-P energy: -95.709 bonds (distance) P-C4' energy: -105.554 flat angles C4'-P-C4' energy: -125.411 flat angles P-C4'-P energy: -68.286 tors. eta vs tors. theta energy: -158.303 Dist. restrs. and SS energy: 19.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2627.412964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.412964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.387739 (E_RNA) where: Base-Base interactions energy: -1837.653 where: short stacking energy: -782.474 Base-Backbone interact. energy: -2.463 local terms energy: -799.271431 where: bonds (distance) C4'-P energy: -150.890 bonds (distance) P-C4' energy: -146.749 flat angles C4'-P-C4' energy: -168.906 flat angles P-C4'-P energy: -116.353 tors. eta vs tors. theta energy: -216.374 Dist. restrs. and SS energy: 11.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2546.703914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.703914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.583550 (E_RNA) where: Base-Base interactions energy: -1808.434 where: short stacking energy: -767.533 Base-Backbone interact. energy: -1.662 local terms energy: -750.487633 where: bonds (distance) C4'-P energy: -130.572 bonds (distance) P-C4' energy: -149.440 flat angles C4'-P-C4' energy: -153.617 flat angles P-C4'-P energy: -105.294 tors. eta vs tors. theta energy: -211.565 Dist. restrs. and SS energy: 13.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2445.788247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.788247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.171206 (E_RNA) where: Base-Base interactions energy: -1723.010 where: short stacking energy: -726.517 Base-Backbone interact. energy: -1.876 local terms energy: -738.284952 where: bonds (distance) C4'-P energy: -142.422 bonds (distance) P-C4' energy: -136.049 flat angles C4'-P-C4' energy: -146.800 flat angles P-C4'-P energy: -108.648 tors. eta vs tors. theta energy: -204.366 Dist. restrs. and SS energy: 17.383 (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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -2398.619196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.619196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.823821 (E_RNA) where: Base-Base interactions energy: -1738.556 where: short stacking energy: -707.038 Base-Backbone interact. energy: -1.869 local terms energy: -675.398455 where: bonds (distance) C4'-P energy: -126.619 bonds (distance) P-C4' energy: -115.957 flat angles C4'-P-C4' energy: -137.819 flat angles P-C4'-P energy: -92.534 tors. eta vs tors. theta energy: -202.470 Dist. restrs. and SS energy: 17.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -2407.796633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.796633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.087986 (E_RNA) where: Base-Base interactions energy: -1750.308 where: short stacking energy: -734.091 Base-Backbone interact. energy: -2.622 local terms energy: -671.158233 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -126.323 flat angles C4'-P-C4' energy: -138.080 flat angles P-C4'-P energy: -102.086 tors. eta vs tors. theta energy: -200.710 Dist. restrs. and SS energy: 16.291 (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: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -2265.166905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.166905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.235659 (E_RNA) where: Base-Base interactions energy: -1633.151 where: short stacking energy: -674.686 Base-Backbone interact. energy: -1.649 local terms energy: -652.436236 where: bonds (distance) C4'-P energy: -122.830 bonds (distance) P-C4' energy: -124.748 flat angles C4'-P-C4' energy: -145.975 flat angles P-C4'-P energy: -79.188 tors. eta vs tors. theta energy: -179.695 Dist. restrs. and SS energy: 22.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -2225.400947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.400947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.716779 (E_RNA) where: Base-Base interactions energy: -1601.317 where: short stacking energy: -662.789 Base-Backbone interact. energy: -0.674 local terms energy: -636.725789 where: bonds (distance) C4'-P energy: -122.911 bonds (distance) P-C4' energy: -116.196 flat angles C4'-P-C4' energy: -137.180 flat angles P-C4'-P energy: -75.544 tors. eta vs tors. theta energy: -184.896 Dist. restrs. and SS energy: 13.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -2127.852875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.852875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.143568 (E_RNA) where: Base-Base interactions energy: -1518.700 where: short stacking energy: -617.074 Base-Backbone interact. energy: -0.955 local terms energy: -629.488883 where: bonds (distance) C4'-P energy: -98.506 bonds (distance) P-C4' energy: -113.502 flat angles C4'-P-C4' energy: -141.043 flat angles P-C4'-P energy: -102.670 tors. eta vs tors. theta energy: -173.768 Dist. restrs. and SS energy: 21.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -2022.054739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.054739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.179993 (E_RNA) where: Base-Base interactions energy: -1443.398 where: short stacking energy: -618.992 Base-Backbone interact. energy: -1.340 local terms energy: -615.441687 where: bonds (distance) C4'-P energy: -129.852 bonds (distance) P-C4' energy: -113.955 flat angles C4'-P-C4' energy: -124.279 flat angles P-C4'-P energy: -76.520 tors. eta vs tors. theta energy: -170.836 Dist. restrs. and SS energy: 38.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1995.306585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.306585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.550011 (E_RNA) where: Base-Base interactions energy: -1462.955 where: short stacking energy: -602.361 Base-Backbone interact. energy: -3.178 local terms energy: -554.417081 where: bonds (distance) C4'-P energy: -88.329 bonds (distance) P-C4' energy: -105.800 flat angles C4'-P-C4' energy: -125.012 flat angles P-C4'-P energy: -70.670 tors. eta vs tors. theta energy: -164.606 Dist. restrs. and SS energy: 25.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2621.253374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.253374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.823950 (E_RNA) where: Base-Base interactions energy: -1844.639 where: short stacking energy: -788.041 Base-Backbone interact. energy: -2.486 local terms energy: -786.699415 where: bonds (distance) C4'-P energy: -143.338 bonds (distance) P-C4' energy: -144.879 flat angles C4'-P-C4' energy: -162.895 flat angles P-C4'-P energy: -107.679 tors. eta vs tors. theta energy: -227.909 Dist. restrs. and SS energy: 12.571 (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: 24 Temperature: 0.950000 Total energy: -2564.711773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.711773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.080057 (E_RNA) where: Base-Base interactions energy: -1828.812 where: short stacking energy: -785.533 Base-Backbone interact. energy: -2.709 local terms energy: -748.558582 where: bonds (distance) C4'-P energy: -138.319 bonds (distance) P-C4' energy: -134.138 flat angles C4'-P-C4' energy: -153.702 flat angles P-C4'-P energy: -98.623 tors. eta vs tors. theta energy: -223.777 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: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -2487.051979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.051979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.538832 (E_RNA) where: Base-Base interactions energy: -1775.273 where: short stacking energy: -739.051 Base-Backbone interact. energy: -1.264 local terms energy: -726.001705 where: bonds (distance) C4'-P energy: -127.124 bonds (distance) P-C4' energy: -143.195 flat angles C4'-P-C4' energy: -152.169 flat angles P-C4'-P energy: -94.834 tors. eta vs tors. theta energy: -208.679 Dist. restrs. and SS energy: 15.487 (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: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -2404.904818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.904818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.725893 (E_RNA) where: Base-Base interactions energy: -1736.194 where: short stacking energy: -725.500 Base-Backbone interact. energy: -3.684 local terms energy: -679.848204 where: bonds (distance) C4'-P energy: -113.202 bonds (distance) P-C4' energy: -116.735 flat angles C4'-P-C4' energy: -159.816 flat angles P-C4'-P energy: -92.215 tors. eta vs tors. theta energy: -197.881 Dist. restrs. and SS energy: 14.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -2388.526391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.526391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.188337 (E_RNA) where: Base-Base interactions energy: -1699.291 where: short stacking energy: -723.892 Base-Backbone interact. energy: -0.258 local terms energy: -702.639007 where: bonds (distance) C4'-P energy: -106.023 bonds (distance) P-C4' energy: -129.085 flat angles C4'-P-C4' energy: -151.639 flat angles P-C4'-P energy: -101.902 tors. eta vs tors. theta energy: -213.990 Dist. restrs. and SS energy: 13.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -2267.301287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.301287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.564834 (E_RNA) where: Base-Base interactions energy: -1619.727 where: short stacking energy: -699.740 Base-Backbone interact. energy: 0.551 local terms energy: -662.389277 where: bonds (distance) C4'-P energy: -115.174 bonds (distance) P-C4' energy: -102.454 flat angles C4'-P-C4' energy: -151.375 flat angles P-C4'-P energy: -95.716 tors. eta vs tors. theta energy: -197.671 Dist. restrs. and SS energy: 14.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -2301.270156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.270156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.793057 (E_RNA) where: Base-Base interactions energy: -1676.488 where: short stacking energy: -689.014 Base-Backbone interact. energy: -3.414 local terms energy: -639.891609 where: bonds (distance) C4'-P energy: -121.588 bonds (distance) P-C4' energy: -100.712 flat angles C4'-P-C4' energy: -139.747 flat angles P-C4'-P energy: -80.643 tors. eta vs tors. theta energy: -197.202 Dist. restrs. and SS energy: 18.523 (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: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -2164.569718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.569718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.058285 (E_RNA) where: Base-Base interactions energy: -1544.513 where: short stacking energy: -626.415 Base-Backbone interact. energy: 5.090 local terms energy: -643.635246 where: bonds (distance) C4'-P energy: -125.953 bonds (distance) P-C4' energy: -114.417 flat angles C4'-P-C4' energy: -124.044 flat angles P-C4'-P energy: -90.432 tors. eta vs tors. theta energy: -188.789 Dist. restrs. and SS energy: 18.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1954.859977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.859977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.328524 (E_RNA) where: Base-Base interactions energy: -1387.250 where: short stacking energy: -588.580 Base-Backbone interact. energy: -2.183 local terms energy: -604.896306 where: bonds (distance) C4'-P energy: -118.426 bonds (distance) P-C4' energy: -113.630 flat angles C4'-P-C4' energy: -126.598 flat angles P-C4'-P energy: -85.823 tors. eta vs tors. theta energy: -160.419 Dist. restrs. and SS energy: 39.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1978.486252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.486252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.292096 (E_RNA) where: Base-Base interactions energy: -1428.974 where: short stacking energy: -559.904 Base-Backbone interact. energy: 5.064 local terms energy: -578.382195 where: bonds (distance) C4'-P energy: -113.691 bonds (distance) P-C4' energy: -93.800 flat angles C4'-P-C4' energy: -123.922 flat angles P-C4'-P energy: -81.297 tors. eta vs tors. theta energy: -165.673 Dist. restrs. and SS energy: 23.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2663.120940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.120940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.195174 (E_RNA) where: Base-Base interactions energy: -1900.283 where: short stacking energy: -821.953 Base-Backbone interact. energy: -5.243 local terms energy: -765.669619 where: bonds (distance) C4'-P energy: -138.757 bonds (distance) P-C4' energy: -144.228 flat angles C4'-P-C4' energy: -162.167 flat angles P-C4'-P energy: -98.010 tors. eta vs tors. theta energy: -222.508 Dist. restrs. and SS energy: 8.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2577.119051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.119051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.535020 (E_RNA) where: Base-Base interactions energy: -1825.343 where: short stacking energy: -781.913 Base-Backbone interact. energy: -2.227 local terms energy: -762.965113 where: bonds (distance) C4'-P energy: -130.406 bonds (distance) P-C4' energy: -135.509 flat angles C4'-P-C4' energy: -160.965 flat angles P-C4'-P energy: -116.477 tors. eta vs tors. theta energy: -219.608 Dist. restrs. and SS energy: 13.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2510.371190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.371190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.188890 (E_RNA) where: Base-Base interactions energy: -1786.817 where: short stacking energy: -741.642 Base-Backbone interact. energy: -1.441 local terms energy: -737.930919 where: bonds (distance) C4'-P energy: -128.441 bonds (distance) P-C4' energy: -142.554 flat angles C4'-P-C4' energy: -154.390 flat angles P-C4'-P energy: -107.626 tors. eta vs tors. theta energy: -204.920 Dist. restrs. and SS energy: 15.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -2398.037788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.037788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.225355 (E_RNA) where: Base-Base interactions energy: -1707.626 where: short stacking energy: -719.506 Base-Backbone interact. energy: 1.362 local terms energy: -707.961340 where: bonds (distance) C4'-P energy: -131.247 bonds (distance) P-C4' energy: -123.183 flat angles C4'-P-C4' energy: -146.582 flat angles P-C4'-P energy: -105.605 tors. eta vs tors. theta energy: -201.345 Dist. restrs. and SS energy: 16.188 (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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -2389.502135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.502135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.453128 (E_RNA) where: Base-Base interactions energy: -1708.143 where: short stacking energy: -710.491 Base-Backbone interact. energy: -2.855 local terms energy: -691.454650 where: bonds (distance) C4'-P energy: -128.869 bonds (distance) P-C4' energy: -127.583 flat angles C4'-P-C4' energy: -138.863 flat angles P-C4'-P energy: -102.343 tors. eta vs tors. theta energy: -193.797 Dist. restrs. and SS energy: 12.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -2257.898300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.898300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.558929 (E_RNA) where: Base-Base interactions energy: -1601.439 where: short stacking energy: -674.975 Base-Backbone interact. energy: -0.546 local terms energy: -674.574503 where: bonds (distance) C4'-P energy: -110.343 bonds (distance) P-C4' energy: -130.317 flat angles C4'-P-C4' energy: -142.810 flat angles P-C4'-P energy: -97.523 tors. eta vs tors. theta energy: -193.581 Dist. restrs. and SS energy: 18.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -2251.260002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.260002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.072623 (E_RNA) where: Base-Base interactions energy: -1595.756 where: short stacking energy: -674.365 Base-Backbone interact. energy: -2.839 local terms energy: -671.477727 where: bonds (distance) C4'-P energy: -111.682 bonds (distance) P-C4' energy: -135.525 flat angles C4'-P-C4' energy: -135.469 flat angles P-C4'-P energy: -95.094 tors. eta vs tors. theta energy: -193.708 Dist. restrs. and SS energy: 18.813 (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: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -2160.795635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.795635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.507220 (E_RNA) where: Base-Base interactions energy: -1536.989 where: short stacking energy: -642.717 Base-Backbone interact. energy: -4.261 local terms energy: -640.256693 where: bonds (distance) C4'-P energy: -106.306 bonds (distance) P-C4' energy: -119.926 flat angles C4'-P-C4' energy: -138.092 flat angles P-C4'-P energy: -89.863 tors. eta vs tors. theta energy: -186.070 Dist. restrs. and SS energy: 20.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1987.860844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.860844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.873127 (E_RNA) where: Base-Base interactions energy: -1437.867 where: short stacking energy: -625.972 Base-Backbone interact. energy: -2.573 local terms energy: -582.433082 where: bonds (distance) C4'-P energy: -103.346 bonds (distance) P-C4' energy: -118.202 flat angles C4'-P-C4' energy: -137.242 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -170.846 Dist. restrs. and SS energy: 35.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -2017.029663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.029663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.751335 (E_RNA) where: Base-Base interactions energy: -1465.858 where: short stacking energy: -621.863 Base-Backbone interact. energy: 0.557 local terms energy: -572.450571 where: bonds (distance) C4'-P energy: -129.130 bonds (distance) P-C4' energy: -76.636 flat angles C4'-P-C4' energy: -134.729 flat angles P-C4'-P energy: -62.536 tors. eta vs tors. theta energy: -169.419 Dist. restrs. and SS energy: 20.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2630.613158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.613158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.008562 (E_RNA) where: Base-Base interactions energy: -1864.577 where: short stacking energy: -787.333 Base-Backbone interact. energy: -2.303 local terms energy: -773.128363 where: bonds (distance) C4'-P energy: -129.265 bonds (distance) P-C4' energy: -144.994 flat angles C4'-P-C4' energy: -167.361 flat angles P-C4'-P energy: -110.427 tors. eta vs tors. theta energy: -221.082 Dist. restrs. and SS energy: 9.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2584.228250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.228250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.363992 (E_RNA) where: Base-Base interactions energy: -1831.445 where: short stacking energy: -770.552 Base-Backbone interact. energy: -0.452 local terms energy: -768.466744 where: bonds (distance) C4'-P energy: -136.280 bonds (distance) P-C4' energy: -143.553 flat angles C4'-P-C4' energy: -155.094 flat angles P-C4'-P energy: -114.006 tors. eta vs tors. theta energy: -219.534 Dist. restrs. and SS energy: 16.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -2523.608805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.608805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.207011 (E_RNA) where: Base-Base interactions energy: -1834.148 where: short stacking energy: -761.627 Base-Backbone interact. energy: 1.013 local terms energy: -711.072258 where: bonds (distance) C4'-P energy: -135.976 bonds (distance) P-C4' energy: -132.583 flat angles C4'-P-C4' energy: -154.138 flat angles P-C4'-P energy: -85.861 tors. eta vs tors. theta energy: -202.514 Dist. restrs. and SS energy: 20.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -2374.442423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.442423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.044724 (E_RNA) where: Base-Base interactions energy: -1695.768 where: short stacking energy: -734.259 Base-Backbone interact. energy: 4.922 local terms energy: -703.198705 where: bonds (distance) C4'-P energy: -122.097 bonds (distance) P-C4' energy: -135.046 flat angles C4'-P-C4' energy: -142.391 flat angles P-C4'-P energy: -97.204 tors. eta vs tors. theta energy: -206.460 Dist. restrs. and SS energy: 19.602 (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: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -2418.135308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.135308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.936481 (E_RNA) where: Base-Base interactions energy: -1721.260 where: short stacking energy: -701.573 Base-Backbone interact. energy: -0.058 local terms energy: -712.618652 where: bonds (distance) C4'-P energy: -135.721 bonds (distance) P-C4' energy: -126.092 flat angles C4'-P-C4' energy: -146.238 flat angles P-C4'-P energy: -103.991 tors. eta vs tors. theta energy: -200.576 Dist. restrs. and SS energy: 15.801 (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: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -2307.983978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.983978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.316515 (E_RNA) where: Base-Base interactions energy: -1633.869 where: short stacking energy: -684.648 Base-Backbone interact. energy: -0.123 local terms energy: -692.324429 where: bonds (distance) C4'-P energy: -115.727 bonds (distance) P-C4' energy: -141.311 flat angles C4'-P-C4' energy: -147.076 flat angles P-C4'-P energy: -84.873 tors. eta vs tors. theta energy: -203.337 Dist. restrs. and SS energy: 18.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -2214.012388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.012388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.445564 (E_RNA) where: Base-Base interactions energy: -1604.909 where: short stacking energy: -682.458 Base-Backbone interact. energy: 0.231 local terms energy: -627.767486 where: bonds (distance) C4'-P energy: -103.586 bonds (distance) P-C4' energy: -118.450 flat angles C4'-P-C4' energy: -132.442 flat angles P-C4'-P energy: -89.939 tors. eta vs tors. theta energy: -183.350 Dist. restrs. and SS energy: 18.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -2184.248343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.248343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.157691 (E_RNA) where: Base-Base interactions energy: -1564.430 where: short stacking energy: -639.986 Base-Backbone interact. energy: 0.628 local terms energy: -642.355884 where: bonds (distance) C4'-P energy: -119.731 bonds (distance) P-C4' energy: -124.899 flat angles C4'-P-C4' energy: -136.290 flat angles P-C4'-P energy: -85.763 tors. eta vs tors. theta energy: -175.673 Dist. restrs. and SS energy: 21.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -2076.341929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.341929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.457475 (E_RNA) where: Base-Base interactions energy: -1463.602 where: short stacking energy: -611.718 Base-Backbone interact. energy: -0.427 local terms energy: -629.428292 where: bonds (distance) C4'-P energy: -97.798 bonds (distance) P-C4' energy: -117.529 flat angles C4'-P-C4' energy: -139.491 flat angles P-C4'-P energy: -88.919 tors. eta vs tors. theta energy: -185.691 Dist. restrs. and SS energy: 17.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1993.799417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.799417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.283510 (E_RNA) where: Base-Base interactions energy: -1427.195 where: short stacking energy: -593.125 Base-Backbone interact. energy: -1.472 local terms energy: -601.616424 where: bonds (distance) C4'-P energy: -111.111 bonds (distance) P-C4' energy: -117.106 flat angles C4'-P-C4' energy: -126.369 flat angles P-C4'-P energy: -70.370 tors. eta vs tors. theta energy: -176.661 Dist. restrs. and SS energy: 36.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2653.869213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.869213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.242065 (E_RNA) where: Base-Base interactions energy: -1884.164 where: short stacking energy: -789.791 Base-Backbone interact. energy: -1.994 local terms energy: -777.083177 where: bonds (distance) C4'-P energy: -128.544 bonds (distance) P-C4' energy: -147.816 flat angles C4'-P-C4' energy: -159.171 flat angles P-C4'-P energy: -107.935 tors. eta vs tors. theta energy: -233.617 Dist. restrs. and SS energy: 9.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2567.206740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.206740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.706965 (E_RNA) where: Base-Base interactions energy: -1824.484 where: short stacking energy: -780.497 Base-Backbone interact. energy: -0.677 local terms energy: -756.545894 where: bonds (distance) C4'-P energy: -135.941 bonds (distance) P-C4' energy: -127.617 flat angles C4'-P-C4' energy: -166.833 flat angles P-C4'-P energy: -102.438 tors. eta vs tors. theta energy: -223.718 Dist. restrs. and SS energy: 14.500 (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: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2540.145307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.145307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.512036 (E_RNA) where: Base-Base interactions energy: -1826.598 where: short stacking energy: -751.438 Base-Backbone interact. energy: -1.734 local terms energy: -730.179728 where: bonds (distance) C4'-P energy: -136.557 bonds (distance) P-C4' energy: -143.695 flat angles C4'-P-C4' energy: -146.372 flat angles P-C4'-P energy: -104.210 tors. eta vs tors. theta energy: -199.346 Dist. restrs. and SS energy: 18.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -2390.046886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.046886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.060727 (E_RNA) where: Base-Base interactions energy: -1697.157 where: short stacking energy: -720.083 Base-Backbone interact. energy: -0.959 local terms energy: -708.944107 where: bonds (distance) C4'-P energy: -110.267 bonds (distance) P-C4' energy: -129.977 flat angles C4'-P-C4' energy: -150.583 flat angles P-C4'-P energy: -107.050 tors. eta vs tors. theta energy: -211.067 Dist. restrs. and SS energy: 17.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -2363.051260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.051260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.663947 (E_RNA) where: Base-Base interactions energy: -1703.641 where: short stacking energy: -699.753 Base-Backbone interact. energy: 0.718 local terms energy: -676.740753 where: bonds (distance) C4'-P energy: -123.413 bonds (distance) P-C4' energy: -117.965 flat angles C4'-P-C4' energy: -138.898 flat angles P-C4'-P energy: -106.786 tors. eta vs tors. theta energy: -189.679 Dist. restrs. and SS energy: 16.613 (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: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -2307.371983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.371983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.906342 (E_RNA) where: Base-Base interactions energy: -1651.851 where: short stacking energy: -682.162 Base-Backbone interact. energy: -2.649 local terms energy: -677.406153 where: bonds (distance) C4'-P energy: -94.107 bonds (distance) P-C4' energy: -140.636 flat angles C4'-P-C4' energy: -159.797 flat angles P-C4'-P energy: -90.213 tors. eta vs tors. theta energy: -192.653 Dist. restrs. and SS energy: 24.534 (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: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -2202.705936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.705936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.931820 (E_RNA) where: Base-Base interactions energy: -1547.140 where: short stacking energy: -644.224 Base-Backbone interact. energy: -2.076 local terms energy: -679.716183 where: bonds (distance) C4'-P energy: -129.676 bonds (distance) P-C4' energy: -113.597 flat angles C4'-P-C4' energy: -145.389 flat angles P-C4'-P energy: -106.404 tors. eta vs tors. theta energy: -184.650 Dist. restrs. and SS energy: 26.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -2173.749836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.749836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.342287 (E_RNA) where: Base-Base interactions energy: -1574.592 where: short stacking energy: -643.739 Base-Backbone interact. energy: -0.403 local terms energy: -613.347578 where: bonds (distance) C4'-P energy: -98.519 bonds (distance) P-C4' energy: -115.725 flat angles C4'-P-C4' energy: -139.610 flat angles P-C4'-P energy: -79.912 tors. eta vs tors. theta energy: -179.582 Dist. restrs. and SS energy: 14.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -2063.335586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.335586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.269252 (E_RNA) where: Base-Base interactions energy: -1465.936 where: short stacking energy: -618.204 Base-Backbone interact. energy: -2.365 local terms energy: -615.968199 where: bonds (distance) C4'-P energy: -105.316 bonds (distance) P-C4' energy: -106.951 flat angles C4'-P-C4' energy: -140.030 flat angles P-C4'-P energy: -81.609 tors. eta vs tors. theta energy: -182.063 Dist. restrs. and SS energy: 20.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1942.963677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.963677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.734966 (E_RNA) where: Base-Base interactions energy: -1371.981 where: short stacking energy: -568.097 Base-Backbone interact. energy: 1.337 local terms energy: -618.090618 where: bonds (distance) C4'-P energy: -109.559 bonds (distance) P-C4' energy: -120.065 flat angles C4'-P-C4' energy: -136.979 flat angles P-C4'-P energy: -83.086 tors. eta vs tors. theta energy: -168.402 Dist. restrs. and SS energy: 45.771 (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: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2625.129028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.129028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.334632 (E_RNA) where: Base-Base interactions energy: -1848.854 where: short stacking energy: -782.839 Base-Backbone interact. energy: -2.085 local terms energy: -784.395405 where: bonds (distance) C4'-P energy: -144.970 bonds (distance) P-C4' energy: -147.243 flat angles C4'-P-C4' energy: -156.583 flat angles P-C4'-P energy: -116.623 tors. eta vs tors. theta energy: -218.977 Dist. restrs. and SS energy: 10.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2604.372106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.372106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.064124 (E_RNA) where: Base-Base interactions energy: -1850.562 where: short stacking energy: -777.595 Base-Backbone interact. energy: -0.704 local terms energy: -770.798351 where: bonds (distance) C4'-P energy: -145.717 bonds (distance) P-C4' energy: -137.873 flat angles C4'-P-C4' energy: -155.001 flat angles P-C4'-P energy: -103.370 tors. eta vs tors. theta energy: -228.837 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: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2513.092278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.092278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.940355 (E_RNA) where: Base-Base interactions energy: -1789.194 where: short stacking energy: -760.899 Base-Backbone interact. energy: -2.280 local terms energy: -741.466779 where: bonds (distance) C4'-P energy: -139.817 bonds (distance) P-C4' energy: -138.377 flat angles C4'-P-C4' energy: -153.152 flat angles P-C4'-P energy: -104.550 tors. eta vs tors. theta energy: -205.571 Dist. restrs. and SS energy: 19.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -2345.680677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.680677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.369382 (E_RNA) where: Base-Base interactions energy: -1648.221 where: short stacking energy: -684.824 Base-Backbone interact. energy: -0.316 local terms energy: -716.832903 where: bonds (distance) C4'-P energy: -119.143 bonds (distance) P-C4' energy: -149.755 flat angles C4'-P-C4' energy: -158.719 flat angles P-C4'-P energy: -94.333 tors. eta vs tors. theta energy: -194.882 Dist. restrs. and SS energy: 19.689 (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: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -2391.064730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.064730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.741156 (E_RNA) where: Base-Base interactions energy: -1720.489 where: short stacking energy: -762.447 Base-Backbone interact. energy: 0.677 local terms energy: -683.929006 where: bonds (distance) C4'-P energy: -131.190 bonds (distance) P-C4' energy: -103.413 flat angles C4'-P-C4' energy: -145.892 flat angles P-C4'-P energy: -103.417 tors. eta vs tors. theta energy: -200.016 Dist. restrs. and SS energy: 12.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -2341.367543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.367543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.279816 (E_RNA) where: Base-Base interactions energy: -1659.712 where: short stacking energy: -712.034 Base-Backbone interact. energy: -1.552 local terms energy: -697.015983 where: bonds (distance) C4'-P energy: -120.979 bonds (distance) P-C4' energy: -120.619 flat angles C4'-P-C4' energy: -140.179 flat angles P-C4'-P energy: -105.427 tors. eta vs tors. theta energy: -209.812 Dist. restrs. and SS energy: 16.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -2177.246090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.246090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.125890 (E_RNA) where: Base-Base interactions energy: -1543.943 where: short stacking energy: -647.097 Base-Backbone interact. energy: -1.356 local terms energy: -655.826396 where: bonds (distance) C4'-P energy: -112.547 bonds (distance) P-C4' energy: -112.401 flat angles C4'-P-C4' energy: -148.207 flat angles P-C4'-P energy: -101.730 tors. eta vs tors. theta energy: -180.942 Dist. restrs. and SS energy: 23.880 (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: 28 Temperature: 1.250000 Total energy: -2229.399532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.399532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.031375 (E_RNA) where: Base-Base interactions energy: -1570.290 where: short stacking energy: -680.293 Base-Backbone interact. energy: 0.863 local terms energy: -677.604288 where: bonds (distance) C4'-P energy: -117.927 bonds (distance) P-C4' energy: -140.555 flat angles C4'-P-C4' energy: -138.447 flat angles P-C4'-P energy: -79.587 tors. eta vs tors. theta energy: -201.088 Dist. restrs. and SS energy: 17.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -2107.190919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.190919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.164921 (E_RNA) where: Base-Base interactions energy: -1525.586 where: short stacking energy: -640.022 Base-Backbone interact. energy: -2.583 local terms energy: -595.996253 where: bonds (distance) C4'-P energy: -112.733 bonds (distance) P-C4' energy: -100.058 flat angles C4'-P-C4' energy: -125.403 flat angles P-C4'-P energy: -76.708 tors. eta vs tors. theta energy: -181.094 Dist. restrs. and SS energy: 16.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1984.425914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.425914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.580334 (E_RNA) where: Base-Base interactions energy: -1420.373 where: short stacking energy: -580.710 Base-Backbone interact. energy: -2.031 local terms energy: -590.176301 where: bonds (distance) C4'-P energy: -123.486 bonds (distance) P-C4' energy: -97.180 flat angles C4'-P-C4' energy: -112.398 flat angles P-C4'-P energy: -81.253 tors. eta vs tors. theta energy: -175.859 Dist. restrs. and SS energy: 28.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2647.451707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.451707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.982646 (E_RNA) where: Base-Base interactions energy: -1862.313 where: short stacking energy: -797.608 Base-Backbone interact. energy: -3.781 local terms energy: -796.888402 where: bonds (distance) C4'-P energy: -135.090 bonds (distance) P-C4' energy: -155.759 flat angles C4'-P-C4' energy: -163.296 flat angles P-C4'-P energy: -116.470 tors. eta vs tors. theta energy: -226.274 Dist. restrs. and SS energy: 15.531 (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: 29 Temperature: 0.950000 Total energy: -2572.872313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.872313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.501985 (E_RNA) where: Base-Base interactions energy: -1847.420 where: short stacking energy: -789.880 Base-Backbone interact. energy: -2.092 local terms energy: -742.990763 where: bonds (distance) C4'-P energy: -122.880 bonds (distance) P-C4' energy: -130.121 flat angles C4'-P-C4' energy: -157.991 flat angles P-C4'-P energy: -110.639 tors. eta vs tors. theta energy: -221.360 Dist. restrs. and SS energy: 19.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -2526.326188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.326188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.855887 (E_RNA) where: Base-Base interactions energy: -1822.118 where: short stacking energy: -750.823 Base-Backbone interact. energy: -3.040 local terms energy: -719.697982 where: bonds (distance) C4'-P energy: -122.691 bonds (distance) P-C4' energy: -114.575 flat angles C4'-P-C4' energy: -159.970 flat angles P-C4'-P energy: -112.324 tors. eta vs tors. theta energy: -210.139 Dist. restrs. and SS energy: 18.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -2452.567882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.567882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.908145 (E_RNA) where: Base-Base interactions energy: -1756.464 where: short stacking energy: -727.218 Base-Backbone interact. energy: -1.949 local terms energy: -708.495454 where: bonds (distance) C4'-P energy: -122.379 bonds (distance) P-C4' energy: -149.764 flat angles C4'-P-C4' energy: -147.156 flat angles P-C4'-P energy: -89.951 tors. eta vs tors. theta energy: -199.245 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: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -2299.273662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.273662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.713967 (E_RNA) where: Base-Base interactions energy: -1650.993 where: short stacking energy: -703.598 Base-Backbone interact. energy: -0.541 local terms energy: -668.179306 where: bonds (distance) C4'-P energy: -109.912 bonds (distance) P-C4' energy: -126.950 flat angles C4'-P-C4' energy: -137.676 flat angles P-C4'-P energy: -94.774 tors. eta vs tors. theta energy: -198.867 Dist. restrs. and SS energy: 20.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -2323.900565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.900565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.524441 (E_RNA) where: Base-Base interactions energy: -1649.880 where: short stacking energy: -686.558 Base-Backbone interact. energy: -1.036 local terms energy: -695.608403 where: bonds (distance) C4'-P energy: -118.192 bonds (distance) P-C4' energy: -124.083 flat angles C4'-P-C4' energy: -135.637 flat angles P-C4'-P energy: -110.255 tors. eta vs tors. theta energy: -207.442 Dist. restrs. and SS energy: 22.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -2212.176495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.176495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.286799 (E_RNA) where: Base-Base interactions energy: -1593.735 where: short stacking energy: -658.100 Base-Backbone interact. energy: -1.351 local terms energy: -636.200995 where: bonds (distance) C4'-P energy: -121.507 bonds (distance) P-C4' energy: -115.752 flat angles C4'-P-C4' energy: -140.105 flat angles P-C4'-P energy: -86.117 tors. eta vs tors. theta energy: -172.720 Dist. restrs. and SS energy: 19.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -2273.648220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.648220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.746992 (E_RNA) where: Base-Base interactions energy: -1637.142 where: short stacking energy: -672.565 Base-Backbone interact. energy: -2.686 local terms energy: -644.918410 where: bonds (distance) C4'-P energy: -116.526 bonds (distance) P-C4' energy: -120.880 flat angles C4'-P-C4' energy: -131.462 flat angles P-C4'-P energy: -90.813 tors. eta vs tors. theta energy: -185.238 Dist. restrs. and SS energy: 11.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -2102.051331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.051331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.682088 (E_RNA) where: Base-Base interactions energy: -1503.802 where: short stacking energy: -617.927 Base-Backbone interact. energy: 3.584 local terms energy: -619.463926 where: bonds (distance) C4'-P energy: -124.094 bonds (distance) P-C4' energy: -102.450 flat angles C4'-P-C4' energy: -129.729 flat angles P-C4'-P energy: -80.372 tors. eta vs tors. theta energy: -182.819 Dist. restrs. and SS energy: 17.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -2023.281032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.281032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.908733 (E_RNA) where: Base-Base interactions energy: -1459.831 where: short stacking energy: -591.105 Base-Backbone interact. energy: -0.610 local terms energy: -599.467675 where: bonds (distance) C4'-P energy: -113.012 bonds (distance) P-C4' energy: -111.684 flat angles C4'-P-C4' energy: -116.377 flat angles P-C4'-P energy: -90.818 tors. eta vs tors. theta energy: -167.576 Dist. restrs. and SS energy: 36.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2653.566814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.566814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.308155 (E_RNA) where: Base-Base interactions energy: -1863.439 where: short stacking energy: -794.510 Base-Backbone interact. energy: -5.036 local terms energy: -796.833364 where: bonds (distance) C4'-P energy: -151.518 bonds (distance) P-C4' energy: -144.273 flat angles C4'-P-C4' energy: -159.954 flat angles P-C4'-P energy: -114.483 tors. eta vs tors. theta energy: -226.605 Dist. restrs. and SS energy: 11.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2572.773666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.773666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.606477 (E_RNA) where: Base-Base interactions energy: -1820.283 where: short stacking energy: -772.651 Base-Backbone interact. energy: -1.587 local terms energy: -765.735722 where: bonds (distance) C4'-P energy: -127.705 bonds (distance) P-C4' energy: -146.103 flat angles C4'-P-C4' energy: -157.264 flat angles P-C4'-P energy: -112.636 tors. eta vs tors. theta energy: -222.028 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: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -2541.050443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.050443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.779051 (E_RNA) where: Base-Base interactions energy: -1793.466 where: short stacking energy: -763.886 Base-Backbone interact. energy: 0.146 local terms energy: -759.459366 where: bonds (distance) C4'-P energy: -127.513 bonds (distance) P-C4' energy: -145.682 flat angles C4'-P-C4' energy: -163.296 flat angles P-C4'-P energy: -101.968 tors. eta vs tors. theta energy: -221.000 Dist. restrs. and SS energy: 11.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -2453.177374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.177374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.261395 (E_RNA) where: Base-Base interactions energy: -1716.554 where: short stacking energy: -708.433 Base-Backbone interact. energy: -1.903 local terms energy: -748.804557 where: bonds (distance) C4'-P energy: -140.927 bonds (distance) P-C4' energy: -141.450 flat angles C4'-P-C4' energy: -160.569 flat angles P-C4'-P energy: -109.092 tors. eta vs tors. theta energy: -196.767 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: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -2404.282798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.282798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.396449 (E_RNA) where: Base-Base interactions energy: -1731.263 where: short stacking energy: -756.048 Base-Backbone interact. energy: -1.922 local terms energy: -692.211195 where: bonds (distance) C4'-P energy: -116.664 bonds (distance) P-C4' energy: -113.423 flat angles C4'-P-C4' energy: -153.192 flat angles P-C4'-P energy: -94.978 tors. eta vs tors. theta energy: -213.953 Dist. restrs. and SS energy: 21.114 (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: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -2263.897970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.897970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.185081 (E_RNA) where: Base-Base interactions energy: -1623.343 where: short stacking energy: -679.081 Base-Backbone interact. energy: -2.379 local terms energy: -656.462561 where: bonds (distance) C4'-P energy: -115.124 bonds (distance) P-C4' energy: -126.360 flat angles C4'-P-C4' energy: -131.595 flat angles P-C4'-P energy: -92.457 tors. eta vs tors. theta energy: -190.926 Dist. restrs. and SS energy: 18.287 (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: 30 Temperature: 1.200000 Total energy: -2323.484580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.484580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.427242 (E_RNA) where: Base-Base interactions energy: -1672.985 where: short stacking energy: -713.360 Base-Backbone interact. energy: 0.089 local terms energy: -660.532128 where: bonds (distance) C4'-P energy: -120.478 bonds (distance) P-C4' energy: -112.045 flat angles C4'-P-C4' energy: -145.964 flat angles P-C4'-P energy: -82.402 tors. eta vs tors. theta energy: -199.642 Dist. restrs. and SS energy: 9.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -2176.687446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.687446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.288724 (E_RNA) where: Base-Base interactions energy: -1537.753 where: short stacking energy: -653.037 Base-Backbone interact. energy: -1.216 local terms energy: -660.320243 where: bonds (distance) C4'-P energy: -126.024 bonds (distance) P-C4' energy: -115.920 flat angles C4'-P-C4' energy: -136.014 flat angles P-C4'-P energy: -101.496 tors. eta vs tors. theta energy: -180.865 Dist. restrs. and SS energy: 22.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -2095.262341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.262341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.531930 (E_RNA) where: Base-Base interactions energy: -1473.636 where: short stacking energy: -624.642 Base-Backbone interact. energy: 0.233 local terms energy: -647.128430 where: bonds (distance) C4'-P energy: -107.380 bonds (distance) P-C4' energy: -130.485 flat angles C4'-P-C4' energy: -148.145 flat angles P-C4'-P energy: -85.590 tors. eta vs tors. theta energy: -175.529 Dist. restrs. and SS energy: 25.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -2025.856796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.856796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.740492 (E_RNA) where: Base-Base interactions energy: -1466.152 where: short stacking energy: -604.701 Base-Backbone interact. energy: -1.386 local terms energy: -587.202803 where: bonds (distance) C4'-P energy: -108.472 bonds (distance) P-C4' energy: -104.633 flat angles C4'-P-C4' energy: -140.318 flat angles P-C4'-P energy: -61.715 tors. eta vs tors. theta energy: -172.065 Dist. restrs. and SS energy: 28.884 (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: 31 Temperature: 0.900000 Total energy: -2654.761239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.761239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.245652 (E_RNA) where: Base-Base interactions energy: -1869.412 where: short stacking energy: -789.781 Base-Backbone interact. energy: -2.601 local terms energy: -795.232388 where: bonds (distance) C4'-P energy: -143.149 bonds (distance) P-C4' energy: -143.371 flat angles C4'-P-C4' energy: -163.285 flat angles P-C4'-P energy: -112.789 tors. eta vs tors. theta energy: -232.639 Dist. restrs. and SS energy: 12.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2625.234168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.234168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.800383 (E_RNA) where: Base-Base interactions energy: -1868.215 where: short stacking energy: -793.893 Base-Backbone interact. energy: -2.347 local terms energy: -767.238032 where: bonds (distance) C4'-P energy: -136.214 bonds (distance) P-C4' energy: -125.916 flat angles C4'-P-C4' energy: -161.247 flat angles P-C4'-P energy: -113.431 tors. eta vs tors. theta energy: -230.431 Dist. restrs. and SS energy: 12.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2574.178187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.178187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.928256 (E_RNA) where: Base-Base interactions energy: -1823.505 where: short stacking energy: -761.904 Base-Backbone interact. energy: -0.711 local terms energy: -763.712166 where: bonds (distance) C4'-P energy: -137.372 bonds (distance) P-C4' energy: -150.537 flat angles C4'-P-C4' energy: -162.026 flat angles P-C4'-P energy: -96.464 tors. eta vs tors. theta energy: -217.312 Dist. restrs. and SS energy: 13.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -2486.702446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.702446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.542336 (E_RNA) where: Base-Base interactions energy: -1781.125 where: short stacking energy: -769.216 Base-Backbone interact. energy: -3.885 local terms energy: -723.532801 where: bonds (distance) C4'-P energy: -134.397 bonds (distance) P-C4' energy: -109.889 flat angles C4'-P-C4' energy: -148.666 flat angles P-C4'-P energy: -103.753 tors. eta vs tors. theta energy: -226.827 Dist. restrs. and SS energy: 21.840 (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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -2415.310443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.310443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.419350 (E_RNA) where: Base-Base interactions energy: -1702.369 where: short stacking energy: -703.577 Base-Backbone interact. energy: -3.915 local terms energy: -723.135712 where: bonds (distance) C4'-P energy: -127.625 bonds (distance) P-C4' energy: -135.070 flat angles C4'-P-C4' energy: -150.278 flat angles P-C4'-P energy: -103.159 tors. eta vs tors. theta energy: -207.003 Dist. restrs. and SS energy: 14.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -2388.730403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.730403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.996674 (E_RNA) where: Base-Base interactions energy: -1704.740 where: short stacking energy: -725.905 Base-Backbone interact. energy: -4.484 local terms energy: -689.772361 where: bonds (distance) C4'-P energy: -115.662 bonds (distance) P-C4' energy: -115.850 flat angles C4'-P-C4' energy: -158.761 flat angles P-C4'-P energy: -97.833 tors. eta vs tors. theta energy: -201.668 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: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -2231.654068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.654068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.820814 (E_RNA) where: Base-Base interactions energy: -1583.179 where: short stacking energy: -671.934 Base-Backbone interact. energy: -0.075 local terms energy: -671.566949 where: bonds (distance) C4'-P energy: -117.197 bonds (distance) P-C4' energy: -115.936 flat angles C4'-P-C4' energy: -151.792 flat angles P-C4'-P energy: -94.114 tors. eta vs tors. theta energy: -192.528 Dist. restrs. and SS energy: 23.167 (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: 31 Temperature: 1.250000 Total energy: -2160.888038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.888038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.123149 (E_RNA) where: Base-Base interactions energy: -1550.957 where: short stacking energy: -647.516 Base-Backbone interact. energy: 7.122 local terms energy: -633.288241 where: bonds (distance) C4'-P energy: -114.285 bonds (distance) P-C4' energy: -117.808 flat angles C4'-P-C4' energy: -143.265 flat angles P-C4'-P energy: -79.624 tors. eta vs tors. theta energy: -178.306 Dist. restrs. and SS energy: 16.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -2095.645461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.645461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.774065 (E_RNA) where: Base-Base interactions energy: -1520.186 where: short stacking energy: -623.559 Base-Backbone interact. energy: -0.420 local terms energy: -596.168558 where: bonds (distance) C4'-P energy: -115.252 bonds (distance) P-C4' energy: -89.366 flat angles C4'-P-C4' energy: -136.963 flat angles P-C4'-P energy: -72.003 tors. eta vs tors. theta energy: -182.585 Dist. restrs. and SS energy: 21.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -2027.136618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.136618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.195830 (E_RNA) where: Base-Base interactions energy: -1491.779 where: short stacking energy: -618.257 Base-Backbone interact. energy: 4.309 local terms energy: -570.725806 where: bonds (distance) C4'-P energy: -97.213 bonds (distance) P-C4' energy: -101.952 flat angles C4'-P-C4' energy: -116.067 flat angles P-C4'-P energy: -75.033 tors. eta vs tors. theta energy: -180.460 Dist. restrs. and SS energy: 31.059 (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: 32 Temperature: 0.900000 Total energy: -2683.082015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.082015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.782124 (E_RNA) where: Base-Base interactions energy: -1912.079 where: short stacking energy: -823.020 Base-Backbone interact. energy: -0.423 local terms energy: -780.280199 where: bonds (distance) C4'-P energy: -131.662 bonds (distance) P-C4' energy: -146.266 flat angles C4'-P-C4' energy: -157.608 flat angles P-C4'-P energy: -108.394 tors. eta vs tors. theta energy: -236.350 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2577.957794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.957794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.140056 (E_RNA) where: Base-Base interactions energy: -1822.586 where: short stacking energy: -769.144 Base-Backbone interact. energy: -2.120 local terms energy: -767.434593 where: bonds (distance) C4'-P energy: -135.816 bonds (distance) P-C4' energy: -147.491 flat angles C4'-P-C4' energy: -162.631 flat angles P-C4'-P energy: -95.431 tors. eta vs tors. theta energy: -226.066 Dist. restrs. and SS energy: 14.182 (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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2546.286657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.286657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.027507 (E_RNA) where: Base-Base interactions energy: -1786.113 where: short stacking energy: -782.199 Base-Backbone interact. energy: -3.156 local terms energy: -774.758000 where: bonds (distance) C4'-P energy: -141.294 bonds (distance) P-C4' energy: -132.882 flat angles C4'-P-C4' energy: -150.373 flat angles P-C4'-P energy: -121.327 tors. eta vs tors. theta energy: -228.881 Dist. restrs. and SS energy: 17.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -2497.610253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.610253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.266711 (E_RNA) where: Base-Base interactions energy: -1803.353 where: short stacking energy: -750.904 Base-Backbone interact. energy: -2.870 local terms energy: -703.043544 where: bonds (distance) C4'-P energy: -119.872 bonds (distance) P-C4' energy: -116.445 flat angles C4'-P-C4' energy: -158.232 flat angles P-C4'-P energy: -95.244 tors. eta vs tors. theta energy: -213.251 Dist. restrs. and SS energy: 11.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -2389.637896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.637896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.460017 (E_RNA) where: Base-Base interactions energy: -1704.467 where: short stacking energy: -712.546 Base-Backbone interact. energy: -1.845 local terms energy: -702.148947 where: bonds (distance) C4'-P energy: -115.386 bonds (distance) P-C4' energy: -121.635 flat angles C4'-P-C4' energy: -156.147 flat angles P-C4'-P energy: -102.350 tors. eta vs tors. theta energy: -206.631 Dist. restrs. and SS energy: 18.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -2413.636204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.636204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.209385 (E_RNA) where: Base-Base interactions energy: -1757.891 where: short stacking energy: -715.376 Base-Backbone interact. energy: -0.948 local terms energy: -666.370783 where: bonds (distance) C4'-P energy: -110.900 bonds (distance) P-C4' energy: -114.506 flat angles C4'-P-C4' energy: -146.251 flat angles P-C4'-P energy: -93.838 tors. eta vs tors. theta energy: -200.876 Dist. restrs. and SS energy: 11.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -2289.135078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.135078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.733130 (E_RNA) where: Base-Base interactions energy: -1637.668 where: short stacking energy: -663.771 Base-Backbone interact. energy: -0.061 local terms energy: -667.003845 where: bonds (distance) C4'-P energy: -112.653 bonds (distance) P-C4' energy: -118.598 flat angles C4'-P-C4' energy: -144.147 flat angles P-C4'-P energy: -107.496 tors. eta vs tors. theta energy: -184.110 Dist. restrs. and SS energy: 15.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -2169.937650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.937650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.032590 (E_RNA) where: Base-Base interactions energy: -1543.329 where: short stacking energy: -652.910 Base-Backbone interact. energy: -2.662 local terms energy: -645.041205 where: bonds (distance) C4'-P energy: -108.014 bonds (distance) P-C4' energy: -131.388 flat angles C4'-P-C4' energy: -137.966 flat angles P-C4'-P energy: -79.773 tors. eta vs tors. theta energy: -187.899 Dist. restrs. and SS energy: 21.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -2131.766721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.766721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.537574 (E_RNA) where: Base-Base interactions energy: -1538.975 where: short stacking energy: -630.922 Base-Backbone interact. energy: -2.511 local terms energy: -607.051748 where: bonds (distance) C4'-P energy: -109.400 bonds (distance) P-C4' energy: -116.387 flat angles C4'-P-C4' energy: -134.139 flat angles P-C4'-P energy: -77.510 tors. eta vs tors. theta energy: -169.616 Dist. restrs. and SS energy: 16.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -2012.554007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.554007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.101226 (E_RNA) where: Base-Base interactions energy: -1457.386 where: short stacking energy: -630.692 Base-Backbone interact. energy: -1.028 local terms energy: -583.686745 where: bonds (distance) C4'-P energy: -94.502 bonds (distance) P-C4' energy: -113.831 flat angles C4'-P-C4' energy: -115.993 flat angles P-C4'-P energy: -86.924 tors. eta vs tors. theta energy: -172.437 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: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2653.555955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.555955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.487407 (E_RNA) where: Base-Base interactions energy: -1879.043 where: short stacking energy: -818.286 Base-Backbone interact. energy: -3.094 local terms energy: -783.349883 where: bonds (distance) C4'-P energy: -150.745 bonds (distance) P-C4' energy: -131.585 flat angles C4'-P-C4' energy: -150.299 flat angles P-C4'-P energy: -117.665 tors. eta vs tors. theta energy: -233.056 Dist. restrs. and SS energy: 11.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2585.975317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.975317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.422090 (E_RNA) where: Base-Base interactions energy: -1831.995 where: short stacking energy: -771.118 Base-Backbone interact. energy: -0.915 local terms energy: -767.512214 where: bonds (distance) C4'-P energy: -127.978 bonds (distance) P-C4' energy: -137.185 flat angles C4'-P-C4' energy: -153.798 flat angles P-C4'-P energy: -123.188 tors. eta vs tors. theta energy: -225.363 Dist. restrs. and SS energy: 14.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2548.383336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.383336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.985516 (E_RNA) where: Base-Base interactions energy: -1807.625 where: short stacking energy: -764.380 Base-Backbone interact. energy: 0.344 local terms energy: -762.704313 where: bonds (distance) C4'-P energy: -127.250 bonds (distance) P-C4' energy: -137.817 flat angles C4'-P-C4' energy: -163.979 flat angles P-C4'-P energy: -104.988 tors. eta vs tors. theta energy: -228.670 Dist. restrs. and SS energy: 21.602 (S_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: 33 Temperature: 1.050000 Total energy: -2493.735826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.735826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.415367 (E_RNA) where: Base-Base interactions energy: -1795.801 where: short stacking energy: -731.770 Base-Backbone interact. energy: -1.504 local terms energy: -709.110360 where: bonds (distance) C4'-P energy: -120.036 bonds (distance) P-C4' energy: -127.290 flat angles C4'-P-C4' energy: -145.297 flat angles P-C4'-P energy: -103.471 tors. eta vs tors. theta energy: -213.016 Dist. restrs. and SS energy: 12.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -2418.340739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.340739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.303264 (E_RNA) where: Base-Base interactions energy: -1733.251 where: short stacking energy: -720.875 Base-Backbone interact. energy: -1.100 local terms energy: -701.952249 where: bonds (distance) C4'-P energy: -106.386 bonds (distance) P-C4' energy: -134.022 flat angles C4'-P-C4' energy: -150.853 flat angles P-C4'-P energy: -105.668 tors. eta vs tors. theta energy: -205.024 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: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -2439.990960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.990960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.125511 (E_RNA) where: Base-Base interactions energy: -1727.457 where: short stacking energy: -722.212 Base-Backbone interact. energy: -3.004 local terms energy: -718.664299 where: bonds (distance) C4'-P energy: -130.014 bonds (distance) P-C4' energy: -129.275 flat angles C4'-P-C4' energy: -152.757 flat angles P-C4'-P energy: -95.261 tors. eta vs tors. theta energy: -211.358 Dist. restrs. and SS energy: 9.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -2278.502636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.502636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.222097 (E_RNA) where: Base-Base interactions energy: -1667.453 where: short stacking energy: -698.206 Base-Backbone interact. energy: -3.122 local terms energy: -621.646610 where: bonds (distance) C4'-P energy: -88.511 bonds (distance) P-C4' energy: -117.086 flat angles C4'-P-C4' energy: -135.449 flat angles P-C4'-P energy: -84.495 tors. eta vs tors. theta energy: -196.105 Dist. restrs. and SS energy: 13.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -2176.515165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.515165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.787373 (E_RNA) where: Base-Base interactions energy: -1552.479 where: short stacking energy: -659.969 Base-Backbone interact. energy: -2.479 local terms energy: -638.829155 where: bonds (distance) C4'-P energy: -102.396 bonds (distance) P-C4' energy: -125.710 flat angles C4'-P-C4' energy: -146.937 flat angles P-C4'-P energy: -85.904 tors. eta vs tors. theta energy: -177.882 Dist. restrs. and SS energy: 17.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -2093.843778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.843778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.251227 (E_RNA) where: Base-Base interactions energy: -1504.364 where: short stacking energy: -617.496 Base-Backbone interact. energy: -2.552 local terms energy: -601.335145 where: bonds (distance) C4'-P energy: -109.523 bonds (distance) P-C4' energy: -109.601 flat angles C4'-P-C4' energy: -140.978 flat angles P-C4'-P energy: -85.612 tors. eta vs tors. theta energy: -155.621 Dist. restrs. and SS energy: 14.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -2047.256837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.256837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.496105 (E_RNA) where: Base-Base interactions energy: -1479.713 where: short stacking energy: -594.830 Base-Backbone interact. energy: -3.246 local terms energy: -584.537218 where: bonds (distance) C4'-P energy: -99.175 bonds (distance) P-C4' energy: -98.688 flat angles C4'-P-C4' energy: -130.120 flat angles P-C4'-P energy: -86.826 tors. eta vs tors. theta energy: -169.729 Dist. restrs. and SS energy: 20.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2711.300347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.300347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.835154 (E_RNA) where: Base-Base interactions energy: -1889.551 where: short stacking energy: -809.978 Base-Backbone interact. energy: -3.682 local terms energy: -829.601877 where: bonds (distance) C4'-P energy: -153.161 bonds (distance) P-C4' energy: -152.468 flat angles C4'-P-C4' energy: -169.255 flat angles P-C4'-P energy: -122.958 tors. eta vs tors. theta energy: -231.760 Dist. restrs. and SS energy: 11.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2614.886166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.886166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.951200 (E_RNA) where: Base-Base interactions energy: -1821.323 where: short stacking energy: -790.410 Base-Backbone interact. energy: -0.225 local terms energy: -805.403348 where: bonds (distance) C4'-P energy: -138.751 bonds (distance) P-C4' energy: -149.012 flat angles C4'-P-C4' energy: -170.129 flat angles P-C4'-P energy: -109.105 tors. eta vs tors. theta energy: -238.406 Dist. restrs. and SS energy: 12.065 (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: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2565.568598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.568598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.475508 (E_RNA) where: Base-Base interactions energy: -1825.915 where: short stacking energy: -800.714 Base-Backbone interact. energy: -3.291 local terms energy: -756.269552 where: bonds (distance) C4'-P energy: -127.286 bonds (distance) P-C4' energy: -130.962 flat angles C4'-P-C4' energy: -157.298 flat angles P-C4'-P energy: -112.583 tors. eta vs tors. theta energy: -228.140 Dist. restrs. and SS energy: 19.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -2552.637960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.637960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.317828 (E_RNA) where: Base-Base interactions energy: -1800.029 where: short stacking energy: -752.643 Base-Backbone interact. energy: -2.351 local terms energy: -761.938538 where: bonds (distance) C4'-P energy: -133.834 bonds (distance) P-C4' energy: -141.403 flat angles C4'-P-C4' energy: -159.004 flat angles P-C4'-P energy: -105.585 tors. eta vs tors. theta energy: -222.113 Dist. restrs. and SS energy: 11.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -2414.884078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.884078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.417766 (E_RNA) where: Base-Base interactions energy: -1727.994 where: short stacking energy: -724.782 Base-Backbone interact. energy: -1.530 local terms energy: -702.893904 where: bonds (distance) C4'-P energy: -117.495 bonds (distance) P-C4' energy: -127.439 flat angles C4'-P-C4' energy: -161.428 flat angles P-C4'-P energy: -92.665 tors. eta vs tors. theta energy: -203.867 Dist. restrs. and SS energy: 17.534 (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: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -2428.204471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.204471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.800656 (E_RNA) where: Base-Base interactions energy: -1749.495 where: short stacking energy: -732.107 Base-Backbone interact. energy: -4.975 local terms energy: -684.330732 where: bonds (distance) C4'-P energy: -124.583 bonds (distance) P-C4' energy: -108.608 flat angles C4'-P-C4' energy: -155.511 flat angles P-C4'-P energy: -87.987 tors. eta vs tors. theta energy: -207.640 Dist. restrs. and SS energy: 10.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -2245.113933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.113933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.617869 (E_RNA) where: Base-Base interactions energy: -1646.932 where: short stacking energy: -666.840 Base-Backbone interact. energy: 1.114 local terms energy: -618.799655 where: bonds (distance) C4'-P energy: -106.235 bonds (distance) P-C4' energy: -107.292 flat angles C4'-P-C4' energy: -126.790 flat angles P-C4'-P energy: -85.835 tors. eta vs tors. theta energy: -192.648 Dist. restrs. and SS energy: 19.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -2208.420541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.420541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.141233 (E_RNA) where: Base-Base interactions energy: -1595.550 where: short stacking energy: -656.825 Base-Backbone interact. energy: -3.527 local terms energy: -625.064604 where: bonds (distance) C4'-P energy: -82.913 bonds (distance) P-C4' energy: -132.943 flat angles C4'-P-C4' energy: -143.798 flat angles P-C4'-P energy: -80.153 tors. eta vs tors. theta energy: -185.257 Dist. restrs. and SS energy: 15.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -2149.032228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.032228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.022789 (E_RNA) where: Base-Base interactions energy: -1553.235 where: short stacking energy: -646.533 Base-Backbone interact. energy: 0.506 local terms energy: -613.292985 where: bonds (distance) C4'-P energy: -91.832 bonds (distance) P-C4' energy: -115.764 flat angles C4'-P-C4' energy: -134.171 flat angles P-C4'-P energy: -94.063 tors. eta vs tors. theta energy: -177.463 Dist. restrs. and SS energy: 16.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -2106.441373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.441373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.420337 (E_RNA) where: Base-Base interactions energy: -1532.293 where: short stacking energy: -625.061 Base-Backbone interact. energy: -1.455 local terms energy: -601.672021 where: bonds (distance) C4'-P energy: -129.149 bonds (distance) P-C4' energy: -102.334 flat angles C4'-P-C4' energy: -121.122 flat angles P-C4'-P energy: -70.620 tors. eta vs tors. theta energy: -178.446 Dist. restrs. and SS energy: 28.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2667.185169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.185169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.864002 (E_RNA) where: Base-Base interactions energy: -1910.724 where: short stacking energy: -802.235 Base-Backbone interact. energy: -4.316 local terms energy: -760.824270 where: bonds (distance) C4'-P energy: -122.694 bonds (distance) P-C4' energy: -149.574 flat angles C4'-P-C4' energy: -167.503 flat angles P-C4'-P energy: -93.900 tors. eta vs tors. theta energy: -227.154 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2631.057030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.057030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.532895 (E_RNA) where: Base-Base interactions energy: -1874.586 where: short stacking energy: -764.478 Base-Backbone interact. energy: -2.587 local terms energy: -773.360149 where: bonds (distance) C4'-P energy: -141.865 bonds (distance) P-C4' energy: -147.414 flat angles C4'-P-C4' energy: -163.911 flat angles P-C4'-P energy: -97.612 tors. eta vs tors. theta energy: -222.559 Dist. restrs. and SS energy: 19.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2558.488950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.488950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.722639 (E_RNA) where: Base-Base interactions energy: -1833.069 where: short stacking energy: -764.311 Base-Backbone interact. energy: -1.804 local terms energy: -738.850103 where: bonds (distance) C4'-P energy: -126.575 bonds (distance) P-C4' energy: -134.785 flat angles C4'-P-C4' energy: -149.099 flat angles P-C4'-P energy: -102.432 tors. eta vs tors. theta energy: -225.959 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: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -2516.776849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.776849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.199313 (E_RNA) where: Base-Base interactions energy: -1781.262 where: short stacking energy: -741.351 Base-Backbone interact. energy: -1.467 local terms energy: -744.470263 where: bonds (distance) C4'-P energy: -130.174 bonds (distance) P-C4' energy: -117.001 flat angles C4'-P-C4' energy: -164.737 flat angles P-C4'-P energy: -115.745 tors. eta vs tors. theta energy: -216.814 Dist. restrs. and SS energy: 10.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -2384.297457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.297457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.980025 (E_RNA) where: Base-Base interactions energy: -1703.335 where: short stacking energy: -720.078 Base-Backbone interact. energy: 6.267 local terms energy: -703.911398 where: bonds (distance) C4'-P energy: -118.131 bonds (distance) P-C4' energy: -128.473 flat angles C4'-P-C4' energy: -149.910 flat angles P-C4'-P energy: -100.577 tors. eta vs tors. theta energy: -206.821 Dist. restrs. and SS energy: 16.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -2443.973844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.973844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.004467 (E_RNA) where: Base-Base interactions energy: -1743.355 where: short stacking energy: -743.266 Base-Backbone interact. energy: -2.889 local terms energy: -709.760541 where: bonds (distance) C4'-P energy: -114.983 bonds (distance) P-C4' energy: -123.416 flat angles C4'-P-C4' energy: -140.237 flat angles P-C4'-P energy: -111.667 tors. eta vs tors. theta energy: -219.457 Dist. restrs. and SS energy: 12.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -2238.435788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.435788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.294800 (E_RNA) where: Base-Base interactions energy: -1618.153 where: short stacking energy: -681.190 Base-Backbone interact. energy: -1.288 local terms energy: -648.853686 where: bonds (distance) C4'-P energy: -113.431 bonds (distance) P-C4' energy: -115.412 flat angles C4'-P-C4' energy: -147.750 flat angles P-C4'-P energy: -85.234 tors. eta vs tors. theta energy: -187.027 Dist. restrs. and SS energy: 29.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -2213.907295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.907295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.752059 (E_RNA) where: Base-Base interactions energy: -1615.967 where: short stacking energy: -669.494 Base-Backbone interact. energy: -2.472 local terms energy: -612.313359 where: bonds (distance) C4'-P energy: -100.320 bonds (distance) P-C4' energy: -115.067 flat angles C4'-P-C4' energy: -136.151 flat angles P-C4'-P energy: -70.584 tors. eta vs tors. theta energy: -190.192 Dist. restrs. and SS energy: 16.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -2147.900090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.900090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.200855 (E_RNA) where: Base-Base interactions energy: -1547.695 where: short stacking energy: -648.178 Base-Backbone interact. energy: -0.781 local terms energy: -610.724969 where: bonds (distance) C4'-P energy: -105.510 bonds (distance) P-C4' energy: -101.532 flat angles C4'-P-C4' energy: -134.680 flat angles P-C4'-P energy: -92.028 tors. eta vs tors. theta energy: -176.974 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: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -2091.840870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.840870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.664950 (E_RNA) where: Base-Base interactions energy: -1536.962 where: short stacking energy: -630.551 Base-Backbone interact. energy: 5.747 local terms energy: -588.450057 where: bonds (distance) C4'-P energy: -95.416 bonds (distance) P-C4' energy: -110.518 flat angles C4'-P-C4' energy: -131.726 flat angles P-C4'-P energy: -77.085 tors. eta vs tors. theta energy: -173.705 Dist. restrs. and SS energy: 27.824 (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: 36 Temperature: 0.900000 Total energy: -2694.948876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.948876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.703212 (E_RNA) where: Base-Base interactions energy: -1911.023 where: short stacking energy: -827.001 Base-Backbone interact. energy: -0.900 local terms energy: -800.780338 where: bonds (distance) C4'-P energy: -144.975 bonds (distance) P-C4' energy: -143.874 flat angles C4'-P-C4' energy: -164.328 flat angles P-C4'-P energy: -109.242 tors. eta vs tors. theta energy: -238.361 Dist. restrs. and SS energy: 17.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2612.937760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.937760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.234364 (E_RNA) where: Base-Base interactions energy: -1863.007 where: short stacking energy: -794.931 Base-Backbone interact. energy: -1.522 local terms energy: -757.704939 where: bonds (distance) C4'-P energy: -140.113 bonds (distance) P-C4' energy: -122.052 flat angles C4'-P-C4' energy: -160.358 flat angles P-C4'-P energy: -102.601 tors. eta vs tors. theta energy: -232.581 Dist. restrs. and SS energy: 9.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2603.297228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.297228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.298520 (E_RNA) where: Base-Base interactions energy: -1845.083 where: short stacking energy: -773.962 Base-Backbone interact. energy: -1.696 local terms energy: -770.518845 where: bonds (distance) C4'-P energy: -132.329 bonds (distance) P-C4' energy: -149.458 flat angles C4'-P-C4' energy: -161.012 flat angles P-C4'-P energy: -100.102 tors. eta vs tors. theta energy: -227.618 Dist. restrs. and SS energy: 14.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2517.465152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.465152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.049716 (E_RNA) where: Base-Base interactions energy: -1806.463 where: short stacking energy: -763.768 Base-Backbone interact. energy: -1.076 local terms energy: -720.510775 where: bonds (distance) C4'-P energy: -124.278 bonds (distance) P-C4' energy: -131.940 flat angles C4'-P-C4' energy: -148.024 flat angles P-C4'-P energy: -95.392 tors. eta vs tors. theta energy: -220.877 Dist. restrs. and SS energy: 10.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -2481.178095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.178095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.354745 (E_RNA) where: Base-Base interactions energy: -1781.370 where: short stacking energy: -745.705 Base-Backbone interact. energy: -2.301 local terms energy: -706.683044 where: bonds (distance) C4'-P energy: -124.759 bonds (distance) P-C4' energy: -126.028 flat angles C4'-P-C4' energy: -151.145 flat angles P-C4'-P energy: -85.730 tors. eta vs tors. theta energy: -219.020 Dist. restrs. and SS energy: 9.177 (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: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -2350.056616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.056616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.475677 (E_RNA) where: Base-Base interactions energy: -1702.030 where: short stacking energy: -685.952 Base-Backbone interact. energy: -0.010 local terms energy: -664.434999 where: bonds (distance) C4'-P energy: -118.646 bonds (distance) P-C4' energy: -116.532 flat angles C4'-P-C4' energy: -129.961 flat angles P-C4'-P energy: -103.989 tors. eta vs tors. theta energy: -195.307 Dist. restrs. and SS energy: 16.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -2271.831821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.831821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.117322 (E_RNA) where: Base-Base interactions energy: -1651.289 where: short stacking energy: -688.289 Base-Backbone interact. energy: -3.294 local terms energy: -640.534040 where: bonds (distance) C4'-P energy: -100.788 bonds (distance) P-C4' energy: -105.268 flat angles C4'-P-C4' energy: -149.823 flat angles P-C4'-P energy: -89.203 tors. eta vs tors. theta energy: -195.453 Dist. restrs. and SS energy: 23.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -2228.036013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.036013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.947998 (E_RNA) where: Base-Base interactions energy: -1623.312 where: short stacking energy: -672.170 Base-Backbone interact. energy: 0.220 local terms energy: -621.855423 where: bonds (distance) C4'-P energy: -90.028 bonds (distance) P-C4' energy: -129.644 flat angles C4'-P-C4' energy: -131.225 flat angles P-C4'-P energy: -88.228 tors. eta vs tors. theta energy: -182.730 Dist. restrs. and SS energy: 16.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -2178.569691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.569691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.727237 (E_RNA) where: Base-Base interactions energy: -1582.424 where: short stacking energy: -657.624 Base-Backbone interact. energy: 0.359 local terms energy: -622.662214 where: bonds (distance) C4'-P energy: -94.871 bonds (distance) P-C4' energy: -99.606 flat angles C4'-P-C4' energy: -140.327 flat angles P-C4'-P energy: -93.398 tors. eta vs tors. theta energy: -194.460 Dist. restrs. and SS energy: 26.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -2113.677522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.677522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.072975 (E_RNA) where: Base-Base interactions energy: -1529.660 where: short stacking energy: -617.983 Base-Backbone interact. energy: -1.375 local terms energy: -593.037849 where: bonds (distance) C4'-P energy: -113.630 bonds (distance) P-C4' energy: -90.309 flat angles C4'-P-C4' energy: -127.020 flat angles P-C4'-P energy: -84.678 tors. eta vs tors. theta energy: -177.402 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: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2698.134224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.134224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.026895 (E_RNA) where: Base-Base interactions energy: -1927.637 where: short stacking energy: -811.899 Base-Backbone interact. energy: -2.106 local terms energy: -785.283481 where: bonds (distance) C4'-P energy: -141.028 bonds (distance) P-C4' energy: -142.726 flat angles C4'-P-C4' energy: -164.771 flat angles P-C4'-P energy: -104.854 tors. eta vs tors. theta energy: -231.905 Dist. restrs. and SS energy: 16.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2597.938959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.938959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.882150 (E_RNA) where: Base-Base interactions energy: -1838.897 where: short stacking energy: -774.735 Base-Backbone interact. energy: -3.445 local terms energy: -766.539716 where: bonds (distance) C4'-P energy: -144.303 bonds (distance) P-C4' energy: -136.444 flat angles C4'-P-C4' energy: -153.986 flat angles P-C4'-P energy: -103.587 tors. eta vs tors. theta energy: -228.220 Dist. restrs. and SS energy: 10.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2591.276232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.276232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.217758 (E_RNA) where: Base-Base interactions energy: -1839.623 where: short stacking energy: -793.815 Base-Backbone interact. energy: -1.532 local terms energy: -763.062401 where: bonds (distance) C4'-P energy: -132.092 bonds (distance) P-C4' energy: -139.870 flat angles C4'-P-C4' energy: -159.654 flat angles P-C4'-P energy: -107.186 tors. eta vs tors. theta energy: -224.261 Dist. restrs. and SS energy: 12.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2538.100221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.100221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.215109 (E_RNA) where: Base-Base interactions energy: -1809.152 where: short stacking energy: -749.748 Base-Backbone interact. energy: -2.603 local terms energy: -736.460653 where: bonds (distance) C4'-P energy: -120.903 bonds (distance) P-C4' energy: -144.469 flat angles C4'-P-C4' energy: -161.665 flat angles P-C4'-P energy: -92.282 tors. eta vs tors. theta energy: -217.142 Dist. restrs. and SS energy: 10.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -2547.094536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.094536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.781453 (E_RNA) where: Base-Base interactions energy: -1820.723 where: short stacking energy: -747.180 Base-Backbone interact. energy: -3.060 local terms energy: -731.999013 where: bonds (distance) C4'-P energy: -117.511 bonds (distance) P-C4' energy: -132.596 flat angles C4'-P-C4' energy: -162.304 flat angles P-C4'-P energy: -106.081 tors. eta vs tors. theta energy: -213.508 Dist. restrs. and SS energy: 8.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -2354.821327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.821327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.420551 (E_RNA) where: Base-Base interactions energy: -1694.968 where: short stacking energy: -681.533 Base-Backbone interact. energy: -0.801 local terms energy: -672.651812 where: bonds (distance) C4'-P energy: -113.718 bonds (distance) P-C4' energy: -125.139 flat angles C4'-P-C4' energy: -142.802 flat angles P-C4'-P energy: -91.270 tors. eta vs tors. theta energy: -199.724 Dist. restrs. and SS energy: 13.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -2263.866705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.866705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.883506 (E_RNA) where: Base-Base interactions energy: -1607.036 where: short stacking energy: -661.639 Base-Backbone interact. energy: -3.791 local terms energy: -675.056415 where: bonds (distance) C4'-P energy: -109.269 bonds (distance) P-C4' energy: -127.029 flat angles C4'-P-C4' energy: -147.023 flat angles P-C4'-P energy: -99.520 tors. eta vs tors. theta energy: -192.216 Dist. restrs. and SS energy: 22.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -2266.123356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.123356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.692925 (E_RNA) where: Base-Base interactions energy: -1646.581 where: short stacking energy: -691.145 Base-Backbone interact. energy: -0.912 local terms energy: -634.199803 where: bonds (distance) C4'-P energy: -103.236 bonds (distance) P-C4' energy: -122.801 flat angles C4'-P-C4' energy: -128.359 flat angles P-C4'-P energy: -79.269 tors. eta vs tors. theta energy: -200.535 Dist. restrs. and SS energy: 15.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -2176.824915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.824915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.216207 (E_RNA) where: Base-Base interactions energy: -1568.988 where: short stacking energy: -626.183 Base-Backbone interact. energy: -2.230 local terms energy: -629.998222 where: bonds (distance) C4'-P energy: -123.716 bonds (distance) P-C4' energy: -116.008 flat angles C4'-P-C4' energy: -139.004 flat angles P-C4'-P energy: -73.186 tors. eta vs tors. theta energy: -178.084 Dist. restrs. and SS energy: 24.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -2069.624291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.624291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.054205 (E_RNA) where: Base-Base interactions energy: -1458.545 where: short stacking energy: -619.730 Base-Backbone interact. energy: -0.831 local terms energy: -622.678289 where: bonds (distance) C4'-P energy: -121.912 bonds (distance) P-C4' energy: -115.283 flat angles C4'-P-C4' energy: -118.187 flat angles P-C4'-P energy: -91.740 tors. eta vs tors. theta energy: -175.556 Dist. restrs. and SS energy: 12.430 (S_DIST_RNA) chem. 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: -2714.704802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.704802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.597356 (E_RNA) where: Base-Base interactions energy: -1950.086 where: short stacking energy: -836.916 Base-Backbone interact. energy: -2.647 local terms energy: -781.863918 where: bonds (distance) C4'-P energy: -136.850 bonds (distance) P-C4' energy: -129.135 flat angles C4'-P-C4' energy: -165.752 flat angles P-C4'-P energy: -107.450 tors. eta vs tors. theta energy: -242.678 Dist. restrs. and SS energy: 19.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2603.169868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.169868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.303765 (E_RNA) where: Base-Base interactions energy: -1838.519 where: short stacking energy: -766.378 Base-Backbone interact. energy: -3.957 local terms energy: -771.827619 where: bonds (distance) C4'-P energy: -150.640 bonds (distance) P-C4' energy: -149.807 flat angles C4'-P-C4' energy: -152.389 flat angles P-C4'-P energy: -93.605 tors. eta vs tors. theta energy: -225.387 Dist. restrs. and SS energy: 11.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2590.010030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.010030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.180968 (E_RNA) where: Base-Base interactions energy: -1848.334 where: short stacking energy: -770.381 Base-Backbone interact. energy: 0.405 local terms energy: -756.251583 where: bonds (distance) C4'-P energy: -133.390 bonds (distance) P-C4' energy: -121.532 flat angles C4'-P-C4' energy: -159.879 flat angles P-C4'-P energy: -123.494 tors. eta vs tors. theta energy: -217.956 Dist. restrs. and SS energy: 14.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2516.216706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.216706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.011012 (E_RNA) where: Base-Base interactions energy: -1783.694 where: short stacking energy: -740.757 Base-Backbone interact. energy: 3.228 local terms energy: -748.545483 where: bonds (distance) C4'-P energy: -139.115 bonds (distance) P-C4' energy: -125.752 flat angles C4'-P-C4' energy: -155.616 flat angles P-C4'-P energy: -115.766 tors. eta vs tors. theta energy: -212.297 Dist. restrs. and SS energy: 12.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -2534.409093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.409093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.227815 (E_RNA) where: Base-Base interactions energy: -1824.063 where: short stacking energy: -754.737 Base-Backbone interact. energy: -1.753 local terms energy: -718.411873 where: bonds (distance) C4'-P energy: -130.571 bonds (distance) P-C4' energy: -120.047 flat angles C4'-P-C4' energy: -152.615 flat angles P-C4'-P energy: -90.778 tors. eta vs tors. theta energy: -224.402 Dist. restrs. and SS energy: 9.819 (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: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -2378.179527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.179527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.952054 (E_RNA) where: Base-Base interactions energy: -1703.475 where: short stacking energy: -743.366 Base-Backbone interact. energy: -1.704 local terms energy: -686.773130 where: bonds (distance) C4'-P energy: -118.854 bonds (distance) P-C4' energy: -126.621 flat angles C4'-P-C4' energy: -133.681 flat angles P-C4'-P energy: -92.175 tors. eta vs tors. theta energy: -215.442 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: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -2280.704556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.704556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.741027 (E_RNA) where: Base-Base interactions energy: -1646.011 where: short stacking energy: -684.360 Base-Backbone interact. energy: -0.164 local terms energy: -653.566405 where: bonds (distance) C4'-P energy: -114.113 bonds (distance) P-C4' energy: -111.445 flat angles C4'-P-C4' energy: -138.801 flat angles P-C4'-P energy: -90.168 tors. eta vs tors. theta energy: -199.039 Dist. restrs. and SS energy: 19.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -2270.009539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.009539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.700230 (E_RNA) where: Base-Base interactions energy: -1612.186 where: short stacking energy: -666.864 Base-Backbone interact. energy: -3.829 local terms energy: -671.685328 where: bonds (distance) C4'-P energy: -114.373 bonds (distance) P-C4' energy: -123.574 flat angles C4'-P-C4' energy: -139.579 flat angles P-C4'-P energy: -94.527 tors. eta vs tors. theta energy: -199.632 Dist. restrs. and SS energy: 17.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -2176.767433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.767433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.406632 (E_RNA) where: Base-Base interactions energy: -1592.840 where: short stacking energy: -667.917 Base-Backbone interact. energy: -0.756 local terms energy: -609.811274 where: bonds (distance) C4'-P energy: -114.734 bonds (distance) P-C4' energy: -76.926 flat angles C4'-P-C4' energy: -130.289 flat angles P-C4'-P energy: -90.131 tors. eta vs tors. theta energy: -197.731 Dist. restrs. and SS energy: 26.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -2101.551886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.551886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.298540 (E_RNA) where: Base-Base interactions energy: -1528.279 where: short stacking energy: -626.075 Base-Backbone interact. energy: 0.490 local terms energy: -591.508950 where: bonds (distance) C4'-P energy: -103.360 bonds (distance) P-C4' energy: -108.015 flat angles C4'-P-C4' energy: -136.153 flat angles P-C4'-P energy: -74.607 tors. eta vs tors. theta energy: -169.374 Dist. restrs. and SS energy: 17.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2707.127981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.127981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.100806 (E_RNA) where: Base-Base interactions energy: -1944.539 where: short stacking energy: -834.307 Base-Backbone interact. energy: -1.624 local terms energy: -775.937469 where: bonds (distance) C4'-P energy: -136.987 bonds (distance) P-C4' energy: -129.162 flat angles C4'-P-C4' energy: -158.082 flat angles P-C4'-P energy: -106.022 tors. eta vs tors. theta energy: -245.685 Dist. restrs. and SS energy: 14.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2628.781164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.781164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.172150 (E_RNA) where: Base-Base interactions energy: -1888.754 where: short stacking energy: -800.924 Base-Backbone interact. energy: -2.272 local terms energy: -748.145702 where: bonds (distance) C4'-P energy: -130.151 bonds (distance) P-C4' energy: -129.889 flat angles C4'-P-C4' energy: -157.776 flat angles P-C4'-P energy: -113.243 tors. eta vs tors. theta energy: -217.086 Dist. restrs. and SS energy: 10.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2585.873474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.873474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.278912 (E_RNA) where: Base-Base interactions energy: -1839.589 where: short stacking energy: -766.781 Base-Backbone interact. energy: -0.999 local terms energy: -759.691395 where: bonds (distance) C4'-P energy: -121.202 bonds (distance) P-C4' energy: -142.160 flat angles C4'-P-C4' energy: -151.679 flat angles P-C4'-P energy: -114.729 tors. eta vs tors. theta energy: -229.922 Dist. restrs. and SS energy: 14.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -2518.023198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.023198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.026084 (E_RNA) where: Base-Base interactions energy: -1799.693 where: short stacking energy: -774.596 Base-Backbone interact. energy: -2.517 local terms energy: -726.816169 where: bonds (distance) C4'-P energy: -128.912 bonds (distance) P-C4' energy: -133.952 flat angles C4'-P-C4' energy: -165.964 flat angles P-C4'-P energy: -95.229 tors. eta vs tors. theta energy: -202.759 Dist. restrs. and SS energy: 11.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -2518.429765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.429765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.418127 (E_RNA) where: Base-Base interactions energy: -1780.199 where: short stacking energy: -765.546 Base-Backbone interact. energy: 0.131 local terms energy: -747.350423 where: bonds (distance) C4'-P energy: -121.161 bonds (distance) P-C4' energy: -149.310 flat angles C4'-P-C4' energy: -169.249 flat angles P-C4'-P energy: -92.232 tors. eta vs tors. theta energy: -215.398 Dist. restrs. and SS energy: 8.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -2368.370201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.370201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.104055 (E_RNA) where: Base-Base interactions energy: -1704.058 where: short stacking energy: -718.008 Base-Backbone interact. energy: -3.488 local terms energy: -675.558387 where: bonds (distance) C4'-P energy: -137.885 bonds (distance) P-C4' energy: -114.201 flat angles C4'-P-C4' energy: -149.091 flat angles P-C4'-P energy: -81.358 tors. eta vs tors. theta energy: -193.023 Dist. restrs. and SS energy: 14.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -2255.367662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.367662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.768102 (E_RNA) where: Base-Base interactions energy: -1619.905 where: short stacking energy: -694.758 Base-Backbone interact. energy: -2.655 local terms energy: -646.207500 where: bonds (distance) C4'-P energy: -94.046 bonds (distance) P-C4' energy: -125.379 flat angles C4'-P-C4' energy: -125.696 flat angles P-C4'-P energy: -107.897 tors. eta vs tors. theta energy: -193.190 Dist. restrs. and SS energy: 13.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -2261.545520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.545520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.283336 (E_RNA) where: Base-Base interactions energy: -1642.534 where: short stacking energy: -696.702 Base-Backbone interact. energy: -2.053 local terms energy: -625.696370 where: bonds (distance) C4'-P energy: -111.804 bonds (distance) P-C4' energy: -111.532 flat angles C4'-P-C4' energy: -132.979 flat angles P-C4'-P energy: -85.895 tors. eta vs tors. theta energy: -183.487 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -2136.408790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.408790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.185421 (E_RNA) where: Base-Base interactions energy: -1570.297 where: short stacking energy: -651.141 Base-Backbone interact. energy: -1.260 local terms energy: -591.628586 where: bonds (distance) C4'-P energy: -111.233 bonds (distance) P-C4' energy: -99.848 flat angles C4'-P-C4' energy: -131.627 flat angles P-C4'-P energy: -79.059 tors. eta vs tors. theta energy: -169.861 Dist. restrs. and SS energy: 26.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -2097.035774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.035774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.277297 (E_RNA) where: Base-Base interactions energy: -1523.088 where: short stacking energy: -598.872 Base-Backbone interact. energy: -1.508 local terms energy: -584.680831 where: bonds (distance) C4'-P energy: -96.531 bonds (distance) P-C4' energy: -121.687 flat angles C4'-P-C4' energy: -120.193 flat angles P-C4'-P energy: -83.329 tors. eta vs tors. theta energy: -162.940 Dist. restrs. and SS energy: 12.242 (S_DIST_RNA) chem. 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: -2699.604375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.604375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.897823 (E_RNA) where: Base-Base interactions energy: -1919.565 where: short stacking energy: -829.011 Base-Backbone interact. energy: -1.198 local terms energy: -794.134496 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -145.747 flat angles C4'-P-C4' energy: -167.818 flat angles P-C4'-P energy: -111.486 tors. eta vs tors. theta energy: -235.979 Dist. restrs. and SS energy: 15.293 (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: 40 Temperature: 0.950000 Total energy: -2621.535283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.535283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.242210 (E_RNA) where: Base-Base interactions energy: -1841.868 where: short stacking energy: -798.142 Base-Backbone interact. energy: -2.643 local terms energy: -787.731310 where: bonds (distance) C4'-P energy: -124.689 bonds (distance) P-C4' energy: -143.654 flat angles C4'-P-C4' energy: -170.830 flat angles P-C4'-P energy: -113.841 tors. eta vs tors. theta energy: -234.718 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: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2611.987323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.987323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.966844 (E_RNA) where: Base-Base interactions energy: -1871.229 where: short stacking energy: -773.217 Base-Backbone interact. energy: -2.159 local terms energy: -753.578323 where: bonds (distance) C4'-P energy: -136.874 bonds (distance) P-C4' energy: -137.704 flat angles C4'-P-C4' energy: -158.993 flat angles P-C4'-P energy: -98.035 tors. eta vs tors. theta energy: -221.972 Dist. restrs. and SS energy: 14.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2570.426001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.426001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.024191 (E_RNA) where: Base-Base interactions energy: -1819.083 where: short stacking energy: -761.121 Base-Backbone interact. energy: -0.622 local terms energy: -758.319086 where: bonds (distance) C4'-P energy: -124.761 bonds (distance) P-C4' energy: -144.051 flat angles C4'-P-C4' energy: -156.904 flat angles P-C4'-P energy: -113.439 tors. eta vs tors. theta energy: -219.164 Dist. restrs. and SS energy: 7.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -2519.609576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.609576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.747360 (E_RNA) where: Base-Base interactions energy: -1809.100 where: short stacking energy: -772.658 Base-Backbone interact. energy: -2.005 local terms energy: -716.642688 where: bonds (distance) C4'-P energy: -125.041 bonds (distance) P-C4' energy: -117.959 flat angles C4'-P-C4' energy: -157.569 flat angles P-C4'-P energy: -104.272 tors. eta vs tors. theta energy: -211.802 Dist. restrs. and SS energy: 8.138 (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: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -2415.024372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.024372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.059650 (E_RNA) where: Base-Base interactions energy: -1723.101 where: short stacking energy: -730.270 Base-Backbone interact. energy: -3.876 local terms energy: -703.082967 where: bonds (distance) C4'-P energy: -116.348 bonds (distance) P-C4' energy: -123.642 flat angles C4'-P-C4' energy: -143.435 flat angles P-C4'-P energy: -101.385 tors. eta vs tors. theta energy: -218.273 Dist. restrs. and SS energy: 15.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -2345.891843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.891843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.086403 (E_RNA) where: Base-Base interactions energy: -1692.830 where: short stacking energy: -689.797 Base-Backbone interact. energy: -0.720 local terms energy: -663.535856 where: bonds (distance) C4'-P energy: -117.737 bonds (distance) P-C4' energy: -118.072 flat angles C4'-P-C4' energy: -136.745 flat angles P-C4'-P energy: -98.463 tors. eta vs tors. theta energy: -192.519 Dist. restrs. and SS energy: 11.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -2169.553393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.553393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.835512 (E_RNA) where: Base-Base interactions energy: -1532.001 where: short stacking energy: -648.761 Base-Backbone interact. energy: -2.048 local terms energy: -648.785687 where: bonds (distance) C4'-P energy: -105.736 bonds (distance) P-C4' energy: -121.027 flat angles C4'-P-C4' energy: -137.967 flat angles P-C4'-P energy: -87.907 tors. eta vs tors. theta energy: -196.149 Dist. restrs. and SS energy: 13.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -2228.291362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.291362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.405862 (E_RNA) where: Base-Base interactions energy: -1641.955 where: short stacking energy: -688.572 Base-Backbone interact. energy: -2.332 local terms energy: -608.119015 where: bonds (distance) C4'-P energy: -94.475 bonds (distance) P-C4' energy: -95.843 flat angles C4'-P-C4' energy: -133.964 flat angles P-C4'-P energy: -83.142 tors. eta vs tors. theta energy: -200.695 Dist. restrs. and SS energy: 24.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -2067.533796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.533796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.568232 (E_RNA) where: Base-Base interactions energy: -1514.699 where: short stacking energy: -600.999 Base-Backbone interact. energy: -0.529 local terms energy: -570.339584 where: bonds (distance) C4'-P energy: -92.762 bonds (distance) P-C4' energy: -115.948 flat angles C4'-P-C4' energy: -119.296 flat angles P-C4'-P energy: -75.408 tors. eta vs tors. theta energy: -166.925 Dist. restrs. and SS energy: 18.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2748.154358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.154358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.542684 (E_RNA) where: Base-Base interactions energy: -1945.757 where: short stacking energy: -834.404 Base-Backbone interact. energy: -0.455 local terms energy: -817.331009 where: bonds (distance) C4'-P energy: -135.231 bonds (distance) P-C4' energy: -156.730 flat angles C4'-P-C4' energy: -169.431 flat angles P-C4'-P energy: -116.679 tors. eta vs tors. theta energy: -239.259 Dist. restrs. and SS energy: 15.388 (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: 41 Temperature: 0.950000 Total energy: -2654.051171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.051171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.738388 (E_RNA) where: Base-Base interactions energy: -1884.350 where: short stacking energy: -800.664 Base-Backbone interact. energy: -4.031 local terms energy: -778.357625 where: bonds (distance) C4'-P energy: -142.726 bonds (distance) P-C4' energy: -130.535 flat angles C4'-P-C4' energy: -168.975 flat angles P-C4'-P energy: -109.244 tors. eta vs tors. theta energy: -226.878 Dist. restrs. and SS energy: 12.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2585.703606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.703606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.075838 (E_RNA) where: Base-Base interactions energy: -1826.203 where: short stacking energy: -764.654 Base-Backbone interact. energy: -2.196 local terms energy: -765.677086 where: bonds (distance) C4'-P energy: -135.398 bonds (distance) P-C4' energy: -134.954 flat angles C4'-P-C4' energy: -156.263 flat angles P-C4'-P energy: -109.373 tors. eta vs tors. theta energy: -229.689 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -2580.750531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.750531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.871433 (E_RNA) where: Base-Base interactions energy: -1857.989 where: short stacking energy: -803.018 Base-Backbone interact. energy: 0.675 local terms energy: -731.557016 where: bonds (distance) C4'-P energy: -131.248 bonds (distance) P-C4' energy: -109.311 flat angles C4'-P-C4' energy: -168.428 flat angles P-C4'-P energy: -100.652 tors. eta vs tors. theta energy: -221.917 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -2474.458038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.458038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.930966 (E_RNA) where: Base-Base interactions energy: -1773.638 where: short stacking energy: -745.117 Base-Backbone interact. energy: -1.675 local terms energy: -707.617744 where: bonds (distance) C4'-P energy: -116.176 bonds (distance) P-C4' energy: -125.042 flat angles C4'-P-C4' energy: -149.512 flat angles P-C4'-P energy: -103.494 tors. eta vs tors. theta energy: -213.395 Dist. restrs. and SS energy: 8.473 (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: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -2386.798951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.798951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.059478 (E_RNA) where: Base-Base interactions energy: -1687.563 where: short stacking energy: -681.172 Base-Backbone interact. energy: 1.118 local terms energy: -709.614349 where: bonds (distance) C4'-P energy: -126.790 bonds (distance) P-C4' energy: -144.442 flat angles C4'-P-C4' energy: -154.096 flat angles P-C4'-P energy: -90.184 tors. eta vs tors. theta energy: -194.101 Dist. restrs. and SS energy: 9.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -2374.487211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.487211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.993860 (E_RNA) where: Base-Base interactions energy: -1706.532 where: short stacking energy: -710.382 Base-Backbone interact. energy: -1.449 local terms energy: -680.012281 where: bonds (distance) C4'-P energy: -131.765 bonds (distance) P-C4' energy: -99.076 flat angles C4'-P-C4' energy: -152.775 flat angles P-C4'-P energy: -81.570 tors. eta vs tors. theta energy: -214.826 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -2252.899287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.899287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.380171 (E_RNA) where: Base-Base interactions energy: -1610.898 where: short stacking energy: -670.177 Base-Backbone interact. energy: -4.109 local terms energy: -659.372520 where: bonds (distance) C4'-P energy: -108.984 bonds (distance) P-C4' energy: -115.551 flat angles C4'-P-C4' energy: -142.660 flat angles P-C4'-P energy: -92.935 tors. eta vs tors. theta energy: -199.243 Dist. restrs. and SS energy: 21.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -2116.921850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.921850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.759473 (E_RNA) where: Base-Base interactions energy: -1512.420 where: short stacking energy: -629.074 Base-Backbone interact. energy: -3.551 local terms energy: -625.788523 where: bonds (distance) C4'-P energy: -122.813 bonds (distance) P-C4' energy: -136.432 flat angles C4'-P-C4' energy: -130.268 flat angles P-C4'-P energy: -69.288 tors. eta vs tors. theta energy: -166.988 Dist. restrs. and SS energy: 24.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -2108.161243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.161243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.616705 (E_RNA) where: Base-Base interactions energy: -1541.407 where: short stacking energy: -654.626 Base-Backbone interact. energy: 0.087 local terms energy: -580.296424 where: bonds (distance) C4'-P energy: -96.892 bonds (distance) P-C4' energy: -90.873 flat angles C4'-P-C4' energy: -133.330 flat angles P-C4'-P energy: -78.898 tors. eta vs tors. theta energy: -180.304 Dist. restrs. and SS energy: 13.455 (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: 42 Temperature: 0.900000 Total energy: -2701.538564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.538564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.892236 (E_RNA) where: Base-Base interactions energy: -1923.001 where: short stacking energy: -820.832 Base-Backbone interact. energy: -4.679 local terms energy: -786.211783 where: bonds (distance) C4'-P energy: -148.529 bonds (distance) P-C4' energy: -129.094 flat angles C4'-P-C4' energy: -168.522 flat angles P-C4'-P energy: -103.634 tors. eta vs tors. theta energy: -236.433 Dist. restrs. and SS energy: 12.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2604.835122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.835122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.868536 (E_RNA) where: Base-Base interactions energy: -1849.435 where: short stacking energy: -784.701 Base-Backbone interact. energy: -2.150 local terms energy: -770.283345 where: bonds (distance) C4'-P energy: -118.100 bonds (distance) P-C4' energy: -138.942 flat angles C4'-P-C4' energy: -169.785 flat angles P-C4'-P energy: -117.425 tors. eta vs tors. theta energy: -226.032 Dist. restrs. and SS energy: 17.033 (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: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2581.181137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.181137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.135237 (E_RNA) where: Base-Base interactions energy: -1826.511 where: short stacking energy: -790.853 Base-Backbone interact. energy: -2.481 local terms energy: -763.143544 where: bonds (distance) C4'-P energy: -129.871 bonds (distance) P-C4' energy: -138.479 flat angles C4'-P-C4' energy: -154.874 flat angles P-C4'-P energy: -115.139 tors. eta vs tors. theta energy: -224.781 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: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -2596.202521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.202521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.474879 (E_RNA) where: Base-Base interactions energy: -1845.593 where: short stacking energy: -796.611 Base-Backbone interact. energy: -2.745 local terms energy: -755.137087 where: bonds (distance) C4'-P energy: -132.539 bonds (distance) P-C4' energy: -116.246 flat angles C4'-P-C4' energy: -161.940 flat angles P-C4'-P energy: -128.280 tors. eta vs tors. theta energy: -216.131 Dist. restrs. and SS energy: 7.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -2495.099578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.099578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.847610 (E_RNA) where: Base-Base interactions energy: -1779.860 where: short stacking energy: -744.088 Base-Backbone interact. energy: -3.274 local terms energy: -720.713761 where: bonds (distance) C4'-P energy: -125.039 bonds (distance) P-C4' energy: -141.271 flat angles C4'-P-C4' energy: -155.890 flat angles P-C4'-P energy: -90.408 tors. eta vs tors. theta energy: -208.106 Dist. restrs. and SS energy: 8.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -2384.912385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.912385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.887300 (E_RNA) where: Base-Base interactions energy: -1725.261 where: short stacking energy: -732.051 Base-Backbone interact. energy: -2.426 local terms energy: -670.200772 where: bonds (distance) C4'-P energy: -89.227 bonds (distance) P-C4' energy: -133.688 flat angles C4'-P-C4' energy: -149.020 flat angles P-C4'-P energy: -94.450 tors. eta vs tors. theta energy: -203.816 Dist. restrs. and SS energy: 12.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -2343.386467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.386467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.274377 (E_RNA) where: Base-Base interactions energy: -1692.175 where: short stacking energy: -690.114 Base-Backbone interact. energy: -2.259 local terms energy: -672.840328 where: bonds (distance) C4'-P energy: -107.602 bonds (distance) P-C4' energy: -111.678 flat angles C4'-P-C4' energy: -166.210 flat angles P-C4'-P energy: -82.347 tors. eta vs tors. theta energy: -205.004 Dist. restrs. and SS energy: 23.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -2294.455515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.455515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.002046 (E_RNA) where: Base-Base interactions energy: -1629.248 where: short stacking energy: -676.992 Base-Backbone interact. energy: -0.373 local terms energy: -681.380828 where: bonds (distance) C4'-P energy: -123.762 bonds (distance) P-C4' energy: -124.292 flat angles C4'-P-C4' energy: -150.582 flat angles P-C4'-P energy: -86.564 tors. eta vs tors. theta energy: -196.181 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: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -2193.464082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.464082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.813834 (E_RNA) where: Base-Base interactions energy: -1564.542 where: short stacking energy: -654.406 Base-Backbone interact. energy: -2.208 local terms energy: -639.063834 where: bonds (distance) C4'-P energy: -123.692 bonds (distance) P-C4' energy: -113.411 flat angles C4'-P-C4' energy: -138.756 flat angles P-C4'-P energy: -79.815 tors. eta vs tors. theta energy: -183.391 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: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -2103.451319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.451319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.753086 (E_RNA) where: Base-Base interactions energy: -1526.747 where: short stacking energy: -639.115 Base-Backbone interact. energy: 1.522 local terms energy: -595.528655 where: bonds (distance) C4'-P energy: -95.523 bonds (distance) P-C4' energy: -90.757 flat angles C4'-P-C4' energy: -129.710 flat angles P-C4'-P energy: -88.695 tors. eta vs tors. theta energy: -190.844 Dist. restrs. and SS energy: 17.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2703.098997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.098997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.833993 (E_RNA) where: Base-Base interactions energy: -1954.208 where: short stacking energy: -817.779 Base-Backbone interact. energy: -3.567 local terms energy: -759.059154 where: bonds (distance) C4'-P energy: -131.964 bonds (distance) P-C4' energy: -131.348 flat angles C4'-P-C4' energy: -160.530 flat angles P-C4'-P energy: -92.015 tors. eta vs tors. theta energy: -243.202 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: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2651.306442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.306442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.291301 (E_RNA) where: Base-Base interactions energy: -1861.119 where: short stacking energy: -793.302 Base-Backbone interact. energy: -0.871 local terms energy: -799.301804 where: bonds (distance) C4'-P energy: -162.595 bonds (distance) P-C4' energy: -144.470 flat angles C4'-P-C4' energy: -152.930 flat angles P-C4'-P energy: -100.941 tors. eta vs tors. theta energy: -238.366 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: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2554.227689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.227689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.860411 (E_RNA) where: Base-Base interactions energy: -1824.806 where: short stacking energy: -770.613 Base-Backbone interact. energy: -1.567 local terms energy: -744.487063 where: bonds (distance) C4'-P energy: -132.941 bonds (distance) P-C4' energy: -127.418 flat angles C4'-P-C4' energy: -152.322 flat angles P-C4'-P energy: -114.728 tors. eta vs tors. theta energy: -217.079 Dist. restrs. and SS energy: 16.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -2567.276574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.276574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.641087 (E_RNA) where: Base-Base interactions energy: -1818.420 where: short stacking energy: -779.293 Base-Backbone interact. energy: -1.381 local terms energy: -757.839237 where: bonds (distance) C4'-P energy: -128.236 bonds (distance) P-C4' energy: -129.205 flat angles C4'-P-C4' energy: -162.362 flat angles P-C4'-P energy: -110.601 tors. eta vs tors. theta energy: -227.434 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: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -2502.707854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.707854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.822362 (E_RNA) where: Base-Base interactions energy: -1800.620 where: short stacking energy: -740.471 Base-Backbone interact. energy: -1.282 local terms energy: -708.920626 where: bonds (distance) C4'-P energy: -127.863 bonds (distance) P-C4' energy: -119.277 flat angles C4'-P-C4' energy: -148.897 flat angles P-C4'-P energy: -97.564 tors. eta vs tors. theta energy: -215.320 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: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -2423.803495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.803495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.232344 (E_RNA) where: Base-Base interactions energy: -1735.706 where: short stacking energy: -713.976 Base-Backbone interact. energy: -0.299 local terms energy: -698.227808 where: bonds (distance) C4'-P energy: -126.480 bonds (distance) P-C4' energy: -126.004 flat angles C4'-P-C4' energy: -146.061 flat angles P-C4'-P energy: -104.357 tors. eta vs tors. theta energy: -195.326 Dist. restrs. and SS energy: 10.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -2341.464852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.464852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.540475 (E_RNA) where: Base-Base interactions energy: -1668.315 where: short stacking energy: -697.464 Base-Backbone interact. energy: -2.828 local terms energy: -693.397929 where: bonds (distance) C4'-P energy: -105.301 bonds (distance) P-C4' energy: -138.299 flat angles C4'-P-C4' energy: -152.714 flat angles P-C4'-P energy: -90.582 tors. eta vs tors. theta energy: -206.501 Dist. restrs. and SS energy: 23.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -2289.848481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.848481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.880578 (E_RNA) where: Base-Base interactions energy: -1649.245 where: short stacking energy: -677.930 Base-Backbone interact. energy: -2.260 local terms energy: -653.374906 where: bonds (distance) C4'-P energy: -122.492 bonds (distance) P-C4' energy: -105.860 flat angles C4'-P-C4' energy: -148.661 flat angles P-C4'-P energy: -70.366 tors. eta vs tors. theta energy: -205.996 Dist. restrs. and SS energy: 15.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -2127.064414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.064414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.921693 (E_RNA) where: Base-Base interactions energy: -1508.626 where: short stacking energy: -619.494 Base-Backbone interact. energy: -0.603 local terms energy: -628.692875 where: bonds (distance) C4'-P energy: -133.258 bonds (distance) P-C4' energy: -108.243 flat angles C4'-P-C4' energy: -116.633 flat angles P-C4'-P energy: -94.788 tors. eta vs tors. theta energy: -175.770 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: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -2083.118624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.118624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.303857 (E_RNA) where: Base-Base interactions energy: -1523.953 where: short stacking energy: -614.163 Base-Backbone interact. energy: -1.202 local terms energy: -578.148500 where: bonds (distance) C4'-P energy: -69.486 bonds (distance) P-C4' energy: -127.030 flat angles C4'-P-C4' energy: -141.745 flat angles P-C4'-P energy: -69.077 tors. eta vs tors. theta energy: -170.810 Dist. restrs. and SS energy: 20.185 (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: 44 Temperature: 0.900000 Total energy: -2717.652236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.652236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.906975 (E_RNA) where: Base-Base interactions energy: -1941.583 where: short stacking energy: -821.413 Base-Backbone interact. energy: -4.066 local terms energy: -785.258013 where: bonds (distance) C4'-P energy: -130.516 bonds (distance) P-C4' energy: -139.795 flat angles C4'-P-C4' energy: -168.591 flat angles P-C4'-P energy: -99.555 tors. eta vs tors. theta energy: -246.801 Dist. restrs. and SS energy: 13.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2676.714219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.714219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.045691 (E_RNA) where: Base-Base interactions energy: -1902.123 where: short stacking energy: -825.288 Base-Backbone interact. energy: -0.113 local terms energy: -783.809954 where: bonds (distance) C4'-P energy: -130.574 bonds (distance) P-C4' energy: -143.144 flat angles C4'-P-C4' energy: -154.182 flat angles P-C4'-P energy: -119.483 tors. eta vs tors. theta energy: -236.427 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2601.212343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.212343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.658688 (E_RNA) where: Base-Base interactions energy: -1817.742 where: short stacking energy: -774.407 Base-Backbone interact. energy: -1.722 local terms energy: -789.195327 where: bonds (distance) C4'-P energy: -131.085 bonds (distance) P-C4' energy: -142.615 flat angles C4'-P-C4' energy: -164.309 flat angles P-C4'-P energy: -122.050 tors. eta vs tors. theta energy: -229.137 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2541.947886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.947886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.699778 (E_RNA) where: Base-Base interactions energy: -1793.293 where: short stacking energy: -760.255 Base-Backbone interact. energy: -2.765 local terms energy: -769.641672 where: bonds (distance) C4'-P energy: -144.069 bonds (distance) P-C4' energy: -125.339 flat angles C4'-P-C4' energy: -151.927 flat angles P-C4'-P energy: -117.065 tors. eta vs tors. theta energy: -231.241 Dist. restrs. and SS energy: 23.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -2483.786877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.786877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.415805 (E_RNA) where: Base-Base interactions energy: -1785.079 where: short stacking energy: -739.718 Base-Backbone interact. energy: -5.288 local terms energy: -701.048772 where: bonds (distance) C4'-P energy: -128.196 bonds (distance) P-C4' energy: -122.037 flat angles C4'-P-C4' energy: -149.894 flat angles P-C4'-P energy: -95.613 tors. eta vs tors. theta energy: -205.309 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -2429.653933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.653933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.586417 (E_RNA) where: Base-Base interactions energy: -1753.118 where: short stacking energy: -716.628 Base-Backbone interact. energy: -0.686 local terms energy: -684.782648 where: bonds (distance) C4'-P energy: -124.673 bonds (distance) P-C4' energy: -116.231 flat angles C4'-P-C4' energy: -135.179 flat angles P-C4'-P energy: -98.482 tors. eta vs tors. theta energy: -210.218 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: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -2357.263254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.263254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.650801 (E_RNA) where: Base-Base interactions energy: -1709.847 where: short stacking energy: -713.506 Base-Backbone interact. energy: -1.547 local terms energy: -671.256030 where: bonds (distance) C4'-P energy: -105.428 bonds (distance) P-C4' energy: -117.903 flat angles C4'-P-C4' energy: -147.312 flat angles P-C4'-P energy: -86.971 tors. eta vs tors. theta energy: -213.642 Dist. restrs. and SS energy: 25.388 (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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -2229.121789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.121789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.687235 (E_RNA) where: Base-Base interactions energy: -1602.380 where: short stacking energy: -657.025 Base-Backbone interact. energy: -3.624 local terms energy: -643.682401 where: bonds (distance) C4'-P energy: -105.281 bonds (distance) P-C4' energy: -128.233 flat angles C4'-P-C4' energy: -134.334 flat angles P-C4'-P energy: -87.055 tors. eta vs tors. theta energy: -188.779 Dist. restrs. and SS energy: 20.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -2196.021130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.021130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.986440 (E_RNA) where: Base-Base interactions energy: -1565.116 where: short stacking energy: -642.798 Base-Backbone interact. energy: 0.680 local terms energy: -646.550558 where: bonds (distance) C4'-P energy: -123.718 bonds (distance) P-C4' energy: -110.228 flat angles C4'-P-C4' energy: -134.937 flat angles P-C4'-P energy: -98.452 tors. eta vs tors. theta energy: -179.216 Dist. restrs. and SS energy: 14.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -2085.457173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.457173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.608249 (E_RNA) where: Base-Base interactions energy: -1521.289 where: short stacking energy: -617.350 Base-Backbone interact. energy: -2.535 local terms energy: -574.784693 where: bonds (distance) C4'-P energy: -79.337 bonds (distance) P-C4' energy: -113.828 flat angles C4'-P-C4' energy: -128.749 flat angles P-C4'-P energy: -83.995 tors. eta vs tors. theta energy: -168.876 Dist. restrs. and SS energy: 13.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2710.685034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.685034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.598001 (E_RNA) where: Base-Base interactions energy: -1923.357 where: short stacking energy: -823.938 Base-Backbone interact. energy: -2.698 local terms energy: -799.542725 where: bonds (distance) C4'-P energy: -132.908 bonds (distance) P-C4' energy: -141.040 flat angles C4'-P-C4' energy: -169.980 flat angles P-C4'-P energy: -120.830 tors. eta vs tors. theta energy: -234.785 Dist. restrs. and SS energy: 14.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2652.508542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.508542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.174808 (E_RNA) where: Base-Base interactions energy: -1893.657 where: short stacking energy: -813.430 Base-Backbone interact. energy: -2.714 local terms energy: -764.804011 where: bonds (distance) C4'-P energy: -142.438 bonds (distance) P-C4' energy: -130.776 flat angles C4'-P-C4' energy: -150.169 flat angles P-C4'-P energy: -107.642 tors. eta vs tors. theta energy: -233.780 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2603.726847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.726847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.011680 (E_RNA) where: Base-Base interactions energy: -1862.076 where: short stacking energy: -791.269 Base-Backbone interact. energy: -2.595 local terms energy: -748.340571 where: bonds (distance) C4'-P energy: -123.243 bonds (distance) P-C4' energy: -123.460 flat angles C4'-P-C4' energy: -167.911 flat angles P-C4'-P energy: -106.297 tors. eta vs tors. theta energy: -227.429 Dist. restrs. and SS energy: 9.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2503.074489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.074489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.077521 (E_RNA) where: Base-Base interactions energy: -1780.083 where: short stacking energy: -743.715 Base-Backbone interact. energy: -0.970 local terms energy: -746.024317 where: bonds (distance) C4'-P energy: -124.818 bonds (distance) P-C4' energy: -139.226 flat angles C4'-P-C4' energy: -154.104 flat angles P-C4'-P energy: -106.672 tors. eta vs tors. theta energy: -221.205 Dist. restrs. and SS energy: 24.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -2479.786283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.786283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.516628 (E_RNA) where: Base-Base interactions energy: -1787.094 where: short stacking energy: -745.210 Base-Backbone interact. energy: 2.922 local terms energy: -705.344697 where: bonds (distance) C4'-P energy: -128.182 bonds (distance) P-C4' energy: -121.641 flat angles C4'-P-C4' energy: -138.410 flat angles P-C4'-P energy: -101.224 tors. eta vs tors. theta energy: -215.887 Dist. restrs. and SS energy: 9.730 (S_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: 45 Temperature: 1.150000 Total energy: -2399.669036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.669036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.699624 (E_RNA) where: Base-Base interactions energy: -1736.931 where: short stacking energy: -714.504 Base-Backbone interact. energy: -2.424 local terms energy: -671.344604 where: bonds (distance) C4'-P energy: -115.961 bonds (distance) P-C4' energy: -126.540 flat angles C4'-P-C4' energy: -138.423 flat angles P-C4'-P energy: -83.283 tors. eta vs tors. theta energy: -207.137 Dist. restrs. and SS energy: 11.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -2328.505911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.505911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.190124 (E_RNA) where: Base-Base interactions energy: -1701.439 where: short stacking energy: -717.542 Base-Backbone interact. energy: 4.704 local terms energy: -656.454905 where: bonds (distance) C4'-P energy: -115.265 bonds (distance) P-C4' energy: -98.584 flat angles C4'-P-C4' energy: -136.954 flat angles P-C4'-P energy: -107.416 tors. eta vs tors. theta energy: -198.235 Dist. restrs. and SS energy: 24.684 (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: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -2253.428450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.428450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.237170 (E_RNA) where: Base-Base interactions energy: -1623.695 where: short stacking energy: -660.611 Base-Backbone interact. energy: 1.125 local terms energy: -646.667200 where: bonds (distance) C4'-P energy: -106.048 bonds (distance) P-C4' energy: -117.719 flat angles C4'-P-C4' energy: -132.665 flat angles P-C4'-P energy: -81.246 tors. eta vs tors. theta energy: -208.990 Dist. restrs. and SS energy: 15.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -2104.587592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.587592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.604696 (E_RNA) where: Base-Base interactions energy: -1525.217 where: short stacking energy: -618.434 Base-Backbone interact. energy: -0.535 local terms energy: -595.852619 where: bonds (distance) C4'-P energy: -99.419 bonds (distance) P-C4' energy: -94.013 flat angles C4'-P-C4' energy: -153.684 flat angles P-C4'-P energy: -86.976 tors. eta vs tors. theta energy: -161.761 Dist. restrs. and SS energy: 17.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -2086.900563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.900563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.503121 (E_RNA) where: Base-Base interactions energy: -1477.364 where: short stacking energy: -591.125 Base-Backbone interact. energy: 6.097 local terms energy: -632.236078 where: bonds (distance) C4'-P energy: -132.380 bonds (distance) P-C4' energy: -127.212 flat angles C4'-P-C4' energy: -128.067 flat angles P-C4'-P energy: -70.793 tors. eta vs tors. theta energy: -173.783 Dist. restrs. and SS energy: 16.603 (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: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2716.935316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.935316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.249058 (E_RNA) where: Base-Base interactions energy: -1918.083 where: short stacking energy: -808.964 Base-Backbone interact. energy: -4.182 local terms energy: -810.984027 where: bonds (distance) C4'-P energy: -136.313 bonds (distance) P-C4' energy: -145.065 flat angles C4'-P-C4' energy: -175.131 flat angles P-C4'-P energy: -117.016 tors. eta vs tors. theta energy: -237.460 Dist. restrs. and SS energy: 16.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2675.993272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.993272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.034120 (E_RNA) where: Base-Base interactions energy: -1896.452 where: short stacking energy: -805.191 Base-Backbone interact. energy: -3.044 local terms energy: -786.538244 where: bonds (distance) C4'-P energy: -144.282 bonds (distance) P-C4' energy: -133.146 flat angles C4'-P-C4' energy: -155.928 flat angles P-C4'-P energy: -113.347 tors. eta vs tors. theta energy: -239.835 Dist. restrs. and SS energy: 10.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2620.909850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.909850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.048801 (E_RNA) where: Base-Base interactions energy: -1847.187 where: short stacking energy: -791.988 Base-Backbone interact. energy: -0.688 local terms energy: -781.174234 where: bonds (distance) C4'-P energy: -122.937 bonds (distance) P-C4' energy: -135.053 flat angles C4'-P-C4' energy: -170.984 flat angles P-C4'-P energy: -117.498 tors. eta vs tors. theta energy: -234.703 Dist. restrs. and SS energy: 8.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2515.130150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.130150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.688012 (E_RNA) where: Base-Base interactions energy: -1792.958 where: short stacking energy: -768.007 Base-Backbone interact. energy: -2.415 local terms energy: -738.314975 where: bonds (distance) C4'-P energy: -134.893 bonds (distance) P-C4' energy: -142.462 flat angles C4'-P-C4' energy: -150.187 flat angles P-C4'-P energy: -87.567 tors. eta vs tors. theta energy: -223.206 Dist. restrs. and SS energy: 18.558 (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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -2495.548952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.548952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.571435 (E_RNA) where: Base-Base interactions energy: -1771.836 where: short stacking energy: -762.087 Base-Backbone interact. energy: -3.172 local terms energy: -729.563665 where: bonds (distance) C4'-P energy: -129.050 bonds (distance) P-C4' energy: -129.425 flat angles C4'-P-C4' energy: -161.147 flat angles P-C4'-P energy: -93.842 tors. eta vs tors. theta energy: -216.100 Dist. restrs. and SS energy: 9.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -2399.592303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.592303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.830587 (E_RNA) where: Base-Base interactions energy: -1709.344 where: short stacking energy: -696.548 Base-Backbone interact. energy: -1.744 local terms energy: -697.743177 where: bonds (distance) C4'-P energy: -121.291 bonds (distance) P-C4' energy: -131.339 flat angles C4'-P-C4' energy: -151.634 flat angles P-C4'-P energy: -98.166 tors. eta vs tors. theta energy: -195.314 Dist. restrs. and SS energy: 9.238 (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: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -2305.268765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.268765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.548602 (E_RNA) where: Base-Base interactions energy: -1693.250 where: short stacking energy: -711.729 Base-Backbone interact. energy: -0.957 local terms energy: -636.341462 where: bonds (distance) C4'-P energy: -96.800 bonds (distance) P-C4' energy: -100.811 flat angles C4'-P-C4' energy: -142.464 flat angles P-C4'-P energy: -96.169 tors. eta vs tors. theta energy: -200.097 Dist. restrs. and SS energy: 25.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -2280.110888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.110888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.727970 (E_RNA) where: Base-Base interactions energy: -1621.575 where: short stacking energy: -672.886 Base-Backbone interact. energy: -1.705 local terms energy: -675.448432 where: bonds (distance) C4'-P energy: -126.485 bonds (distance) P-C4' energy: -121.460 flat angles C4'-P-C4' energy: -140.603 flat angles P-C4'-P energy: -87.403 tors. eta vs tors. theta energy: -199.498 Dist. restrs. and SS energy: 18.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -2139.507558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.507558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.978370 (E_RNA) where: Base-Base interactions energy: -1556.326 where: short stacking energy: -635.758 Base-Backbone interact. energy: 4.058 local terms energy: -605.710107 where: bonds (distance) C4'-P energy: -91.173 bonds (distance) P-C4' energy: -110.588 flat angles C4'-P-C4' energy: -131.823 flat angles P-C4'-P energy: -92.305 tors. eta vs tors. theta energy: -179.821 Dist. restrs. and SS energy: 18.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -2070.824760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.824760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.799514 (E_RNA) where: Base-Base interactions energy: -1512.409 where: short stacking energy: -617.630 Base-Backbone interact. energy: -1.531 local terms energy: -576.859043 where: bonds (distance) C4'-P energy: -108.634 bonds (distance) P-C4' energy: -108.070 flat angles C4'-P-C4' energy: -125.717 flat angles P-C4'-P energy: -61.788 tors. eta vs tors. theta energy: -172.650 Dist. restrs. and SS energy: 19.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2727.561807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.561807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.094853 (E_RNA) where: Base-Base interactions energy: -1920.765 where: short stacking energy: -820.622 Base-Backbone interact. energy: -1.333 local terms energy: -818.996603 where: bonds (distance) C4'-P energy: -152.838 bonds (distance) P-C4' energy: -148.697 flat angles C4'-P-C4' energy: -160.044 flat angles P-C4'-P energy: -114.353 tors. eta vs tors. theta energy: -243.065 Dist. restrs. and SS energy: 13.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2676.759957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.759957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.863124 (E_RNA) where: Base-Base interactions energy: -1905.640 where: short stacking energy: -789.803 Base-Backbone interact. energy: 5.895 local terms energy: -786.118463 where: bonds (distance) C4'-P energy: -133.944 bonds (distance) P-C4' energy: -138.691 flat angles C4'-P-C4' energy: -163.637 flat angles P-C4'-P energy: -117.009 tors. eta vs tors. theta energy: -232.836 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: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2629.599110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.599110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.505314 (E_RNA) where: Base-Base interactions energy: -1881.292 where: short stacking energy: -793.103 Base-Backbone interact. energy: -3.264 local terms energy: -753.949422 where: bonds (distance) C4'-P energy: -144.404 bonds (distance) P-C4' energy: -115.073 flat angles C4'-P-C4' energy: -159.345 flat angles P-C4'-P energy: -100.276 tors. eta vs tors. theta energy: -234.851 Dist. restrs. and SS energy: 8.906 (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: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2513.703094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.703094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.582577 (E_RNA) where: Base-Base interactions energy: -1763.565 where: short stacking energy: -743.232 Base-Backbone interact. energy: -3.972 local terms energy: -757.045778 where: bonds (distance) C4'-P energy: -126.555 bonds (distance) P-C4' energy: -144.815 flat angles C4'-P-C4' energy: -148.969 flat angles P-C4'-P energy: -121.450 tors. eta vs tors. theta energy: -215.256 Dist. restrs. and SS energy: 10.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -2447.128273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.128273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.608324 (E_RNA) where: Base-Base interactions energy: -1744.260 where: short stacking energy: -755.038 Base-Backbone interact. energy: 1.577 local terms energy: -722.925732 where: bonds (distance) C4'-P energy: -115.133 bonds (distance) P-C4' energy: -125.842 flat angles C4'-P-C4' energy: -154.818 flat angles P-C4'-P energy: -96.143 tors. eta vs tors. theta energy: -230.990 Dist. restrs. and SS energy: 18.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -2368.646181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.646181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.930850 (E_RNA) where: Base-Base interactions energy: -1727.525 where: short stacking energy: -731.576 Base-Backbone interact. energy: 1.510 local terms energy: -667.916047 where: bonds (distance) C4'-P energy: -111.996 bonds (distance) P-C4' energy: -108.380 flat angles C4'-P-C4' energy: -137.264 flat angles P-C4'-P energy: -93.186 tors. eta vs tors. theta energy: -217.089 Dist. restrs. and SS energy: 25.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -2375.020997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.020997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.020046 (E_RNA) where: Base-Base interactions energy: -1730.749 where: short stacking energy: -715.812 Base-Backbone interact. energy: -2.254 local terms energy: -652.017098 where: bonds (distance) C4'-P energy: -120.510 bonds (distance) P-C4' energy: -81.694 flat angles C4'-P-C4' energy: -144.088 flat angles P-C4'-P energy: -91.723 tors. eta vs tors. theta energy: -214.002 Dist. restrs. and SS energy: 9.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -2238.265586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.265586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.538866 (E_RNA) where: Base-Base interactions energy: -1621.776 where: short stacking energy: -668.016 Base-Backbone interact. energy: -0.975 local terms energy: -628.787614 where: bonds (distance) C4'-P energy: -119.842 bonds (distance) P-C4' energy: -119.577 flat angles C4'-P-C4' energy: -118.512 flat angles P-C4'-P energy: -83.070 tors. eta vs tors. theta energy: -187.786 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: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -2241.329022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.329022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.603254 (E_RNA) where: Base-Base interactions energy: -1617.217 where: short stacking energy: -667.303 Base-Backbone interact. energy: -1.831 local terms energy: -633.555117 where: bonds (distance) C4'-P energy: -108.794 bonds (distance) P-C4' energy: -116.235 flat angles C4'-P-C4' energy: -138.084 flat angles P-C4'-P energy: -89.282 tors. eta vs tors. theta energy: -181.160 Dist. restrs. and SS energy: 11.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -2034.815795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.815795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.533469 (E_RNA) where: Base-Base interactions energy: -1482.745 where: short stacking energy: -594.635 Base-Backbone interact. energy: -3.454 local terms energy: -562.334510 where: bonds (distance) C4'-P energy: -102.481 bonds (distance) P-C4' energy: -117.549 flat angles C4'-P-C4' energy: -129.492 flat angles P-C4'-P energy: -59.175 tors. eta vs tors. theta energy: -153.638 Dist. restrs. and SS energy: 13.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2720.480893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.480893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.062473 (E_RNA) where: Base-Base interactions energy: -1919.849 where: short stacking energy: -825.913 Base-Backbone interact. energy: -0.682 local terms energy: -813.530590 where: bonds (distance) C4'-P energy: -147.736 bonds (distance) P-C4' energy: -135.710 flat angles C4'-P-C4' energy: -171.725 flat angles P-C4'-P energy: -119.098 tors. eta vs tors. theta energy: -239.262 Dist. restrs. and SS energy: 13.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2668.121051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.121051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.997078 (E_RNA) where: Base-Base interactions energy: -1927.019 where: short stacking energy: -803.230 Base-Backbone interact. energy: -2.384 local terms energy: -748.593641 where: bonds (distance) C4'-P energy: -108.401 bonds (distance) P-C4' energy: -133.741 flat angles C4'-P-C4' energy: -163.830 flat angles P-C4'-P energy: -108.158 tors. eta vs tors. theta energy: -234.462 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: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2622.911903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.911903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.890324 (E_RNA) where: Base-Base interactions energy: -1869.635 where: short stacking energy: -802.002 Base-Backbone interact. energy: -2.169 local terms energy: -759.086126 where: bonds (distance) C4'-P energy: -154.899 bonds (distance) P-C4' energy: -120.957 flat angles C4'-P-C4' energy: -167.668 flat angles P-C4'-P energy: -90.687 tors. eta vs tors. theta energy: -224.874 Dist. restrs. and SS energy: 7.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -2521.500300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.500300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.938347 (E_RNA) where: Base-Base interactions energy: -1819.217 where: short stacking energy: -772.367 Base-Backbone interact. energy: -1.278 local terms energy: -710.443219 where: bonds (distance) C4'-P energy: -116.722 bonds (distance) P-C4' energy: -126.345 flat angles C4'-P-C4' energy: -151.776 flat angles P-C4'-P energy: -106.378 tors. eta vs tors. theta energy: -209.223 Dist. restrs. and SS energy: 9.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -2441.482609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.482609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.629414 (E_RNA) where: Base-Base interactions energy: -1749.434 where: short stacking energy: -753.716 Base-Backbone interact. energy: -0.718 local terms energy: -714.477315 where: bonds (distance) C4'-P energy: -118.231 bonds (distance) P-C4' energy: -137.492 flat angles C4'-P-C4' energy: -139.773 flat angles P-C4'-P energy: -102.365 tors. eta vs tors. theta energy: -216.616 Dist. restrs. and SS energy: 23.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -2368.905899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.905899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.728926 (E_RNA) where: Base-Base interactions energy: -1695.967 where: short stacking energy: -711.159 Base-Backbone interact. energy: -0.364 local terms energy: -693.398384 where: bonds (distance) C4'-P energy: -136.488 bonds (distance) P-C4' energy: -115.332 flat angles C4'-P-C4' energy: -130.055 flat angles P-C4'-P energy: -111.852 tors. eta vs tors. theta energy: -199.671 Dist. restrs. and SS energy: 20.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -2388.715391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.715391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.549601 (E_RNA) where: Base-Base interactions energy: -1713.232 where: short stacking energy: -736.280 Base-Backbone interact. energy: -0.315 local terms energy: -688.001922 where: bonds (distance) C4'-P energy: -111.972 bonds (distance) P-C4' energy: -117.612 flat angles C4'-P-C4' energy: -160.912 flat angles P-C4'-P energy: -81.739 tors. eta vs tors. theta energy: -215.767 Dist. restrs. and SS energy: 12.834 (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: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -2295.152201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.152201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.392348 (E_RNA) where: Base-Base interactions energy: -1657.513 where: short stacking energy: -681.489 Base-Backbone interact. energy: -0.651 local terms energy: -645.227598 where: bonds (distance) C4'-P energy: -109.816 bonds (distance) P-C4' energy: -106.759 flat angles C4'-P-C4' energy: -144.327 flat angles P-C4'-P energy: -83.685 tors. eta vs tors. theta energy: -200.641 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -2186.930960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.930960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.679882 (E_RNA) where: Base-Base interactions energy: -1576.378 where: short stacking energy: -664.937 Base-Backbone interact. energy: -1.493 local terms energy: -624.808445 where: bonds (distance) C4'-P energy: -117.377 bonds (distance) P-C4' energy: -101.132 flat angles C4'-P-C4' energy: -122.483 flat angles P-C4'-P energy: -92.338 tors. eta vs tors. theta energy: -191.478 Dist. restrs. and SS energy: 15.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -2045.363835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.363835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.990290 (E_RNA) where: Base-Base interactions energy: -1491.787 where: short stacking energy: -581.207 Base-Backbone interact. energy: -1.699 local terms energy: -576.504893 where: bonds (distance) C4'-P energy: -100.240 bonds (distance) P-C4' energy: -125.230 flat angles C4'-P-C4' energy: -112.129 flat angles P-C4'-P energy: -80.532 tors. eta vs tors. theta energy: -158.374 Dist. restrs. and SS energy: 24.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2745.025318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.025318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.786673 (E_RNA) where: Base-Base interactions energy: -1946.502 where: short stacking energy: -814.531 Base-Backbone interact. energy: -3.019 local terms energy: -810.266098 where: bonds (distance) C4'-P energy: -141.234 bonds (distance) P-C4' energy: -154.925 flat angles C4'-P-C4' energy: -162.223 flat angles P-C4'-P energy: -115.240 tors. eta vs tors. theta energy: -236.644 Dist. restrs. and SS energy: 14.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2660.921284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.921284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.175395 (E_RNA) where: Base-Base interactions energy: -1885.302 where: short stacking energy: -793.963 Base-Backbone interact. energy: -2.129 local terms energy: -782.744661 where: bonds (distance) C4'-P energy: -126.655 bonds (distance) P-C4' energy: -152.694 flat angles C4'-P-C4' energy: -172.448 flat angles P-C4'-P energy: -108.734 tors. eta vs tors. theta energy: -222.213 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2606.827521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.827521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.691551 (E_RNA) where: Base-Base interactions energy: -1855.538 where: short stacking energy: -779.508 Base-Backbone interact. energy: -1.355 local terms energy: -757.799081 where: bonds (distance) C4'-P energy: -133.899 bonds (distance) P-C4' energy: -138.566 flat angles C4'-P-C4' energy: -155.621 flat angles P-C4'-P energy: -104.562 tors. eta vs tors. theta energy: -225.151 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -2519.618063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.618063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.724727 (E_RNA) where: Base-Base interactions energy: -1799.644 where: short stacking energy: -732.218 Base-Backbone interact. energy: -1.722 local terms energy: -728.359564 where: bonds (distance) C4'-P energy: -126.377 bonds (distance) P-C4' energy: -142.098 flat angles C4'-P-C4' energy: -155.871 flat angles P-C4'-P energy: -94.409 tors. eta vs tors. theta energy: -209.605 Dist. restrs. and SS energy: 10.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -2453.953771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.953771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.614193 (E_RNA) where: Base-Base interactions energy: -1755.871 where: short stacking energy: -733.844 Base-Backbone interact. energy: -0.595 local terms energy: -722.147911 where: bonds (distance) C4'-P energy: -119.313 bonds (distance) P-C4' energy: -142.161 flat angles C4'-P-C4' energy: -153.448 flat angles P-C4'-P energy: -102.487 tors. eta vs tors. theta energy: -204.739 Dist. restrs. and SS energy: 24.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -2406.243434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.243434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.999576 (E_RNA) where: Base-Base interactions energy: -1723.967 where: short stacking energy: -733.718 Base-Backbone interact. energy: -2.937 local terms energy: -690.094967 where: bonds (distance) C4'-P energy: -104.623 bonds (distance) P-C4' energy: -120.865 flat angles C4'-P-C4' energy: -153.288 flat angles P-C4'-P energy: -98.643 tors. eta vs tors. theta energy: -212.675 Dist. restrs. and SS energy: 10.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -2296.225367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.225367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.564373 (E_RNA) where: Base-Base interactions energy: -1676.471 where: short stacking energy: -685.727 Base-Backbone interact. energy: 1.082 local terms energy: -643.174435 where: bonds (distance) C4'-P energy: -119.816 bonds (distance) P-C4' energy: -97.025 flat angles C4'-P-C4' energy: -139.801 flat angles P-C4'-P energy: -97.138 tors. eta vs tors. theta energy: -189.394 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: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -2313.511477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.511477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.409556 (E_RNA) where: Base-Base interactions energy: -1661.097 where: short stacking energy: -720.368 Base-Backbone interact. energy: -0.498 local terms energy: -662.814119 where: bonds (distance) C4'-P energy: -103.805 bonds (distance) P-C4' energy: -116.183 flat angles C4'-P-C4' energy: -131.810 flat angles P-C4'-P energy: -107.998 tors. eta vs tors. theta energy: -203.018 Dist. restrs. and SS energy: 10.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -2194.578254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.578254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.103877 (E_RNA) where: Base-Base interactions energy: -1569.205 where: short stacking energy: -658.341 Base-Backbone interact. energy: 0.351 local terms energy: -638.249768 where: bonds (distance) C4'-P energy: -109.522 bonds (distance) P-C4' energy: -120.776 flat angles C4'-P-C4' energy: -133.273 flat angles P-C4'-P energy: -93.509 tors. eta vs tors. theta energy: -181.169 Dist. restrs. and SS energy: 12.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -2057.878806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.878806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.110624 (E_RNA) where: Base-Base interactions energy: -1474.107 where: short stacking energy: -617.447 Base-Backbone interact. energy: -0.806 local terms energy: -600.197971 where: bonds (distance) C4'-P energy: -112.885 bonds (distance) P-C4' energy: -106.088 flat angles C4'-P-C4' energy: -132.877 flat angles P-C4'-P energy: -80.004 tors. eta vs tors. theta energy: -168.344 Dist. restrs. and SS energy: 17.232 (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: 50 Temperature: 0.900000 Total energy: -2719.564958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.564958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.067318 (E_RNA) where: Base-Base interactions energy: -1914.590 where: short stacking energy: -814.918 Base-Backbone interact. energy: -2.356 local terms energy: -817.121454 where: bonds (distance) C4'-P energy: -140.938 bonds (distance) P-C4' energy: -143.604 flat angles C4'-P-C4' energy: -173.185 flat angles P-C4'-P energy: -124.406 tors. eta vs tors. theta energy: -234.988 Dist. restrs. and SS energy: 14.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2654.617038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.617038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.435839 (E_RNA) where: Base-Base interactions energy: -1886.879 where: short stacking energy: -783.156 Base-Backbone interact. energy: -2.194 local terms energy: -775.363135 where: bonds (distance) C4'-P energy: -142.879 bonds (distance) P-C4' energy: -131.185 flat angles C4'-P-C4' energy: -157.794 flat angles P-C4'-P energy: -112.606 tors. eta vs tors. theta energy: -230.899 Dist. restrs. and SS energy: 9.819 (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: 50 Temperature: 1.000000 Total energy: -2621.926510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.926510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.670373 (E_RNA) where: Base-Base interactions energy: -1869.451 where: short stacking energy: -773.108 Base-Backbone interact. energy: -1.503 local terms energy: -760.715679 where: bonds (distance) C4'-P energy: -125.345 bonds (distance) P-C4' energy: -136.528 flat angles C4'-P-C4' energy: -165.649 flat angles P-C4'-P energy: -107.913 tors. eta vs tors. theta energy: -225.281 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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -2526.694215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.694215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.469741 (E_RNA) where: Base-Base interactions energy: -1783.163 where: short stacking energy: -748.061 Base-Backbone interact. energy: -0.915 local terms energy: -750.391667 where: bonds (distance) C4'-P energy: -148.004 bonds (distance) P-C4' energy: -122.349 flat angles C4'-P-C4' energy: -155.038 flat angles P-C4'-P energy: -116.658 tors. eta vs tors. theta energy: -208.343 Dist. restrs. and SS energy: 7.776 (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: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -2518.780665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.780665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.806077 (E_RNA) where: Base-Base interactions energy: -1808.843 where: short stacking energy: -766.565 Base-Backbone interact. energy: -2.000 local terms energy: -717.963053 where: bonds (distance) C4'-P energy: -120.642 bonds (distance) P-C4' energy: -123.421 flat angles C4'-P-C4' energy: -158.456 flat angles P-C4'-P energy: -87.452 tors. eta vs tors. theta energy: -227.993 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: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -2395.133612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.133612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.679516 (E_RNA) where: Base-Base interactions energy: -1705.419 where: short stacking energy: -717.220 Base-Backbone interact. energy: -3.286 local terms energy: -708.975140 where: bonds (distance) C4'-P energy: -126.857 bonds (distance) P-C4' energy: -117.937 flat angles C4'-P-C4' energy: -142.967 flat angles P-C4'-P energy: -92.380 tors. eta vs tors. theta energy: -228.835 Dist. restrs. and SS energy: 22.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -2361.266310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.266310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.939646 (E_RNA) where: Base-Base interactions energy: -1694.521 where: short stacking energy: -694.894 Base-Backbone interact. energy: -0.860 local terms energy: -676.558548 where: bonds (distance) C4'-P energy: -122.657 bonds (distance) P-C4' energy: -127.887 flat angles C4'-P-C4' energy: -135.891 flat angles P-C4'-P energy: -92.185 tors. eta vs tors. theta energy: -197.938 Dist. restrs. and SS energy: 10.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -2232.071340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.071340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.590787 (E_RNA) where: Base-Base interactions energy: -1595.711 where: short stacking energy: -666.772 Base-Backbone interact. energy: 5.672 local terms energy: -661.552145 where: bonds (distance) C4'-P energy: -113.251 bonds (distance) P-C4' energy: -128.809 flat angles C4'-P-C4' energy: -130.839 flat angles P-C4'-P energy: -88.608 tors. eta vs tors. theta energy: -200.045 Dist. restrs. and SS energy: 19.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -2163.333288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.333288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.248298 (E_RNA) where: Base-Base interactions energy: -1569.211 where: short stacking energy: -660.680 Base-Backbone interact. energy: -0.361 local terms energy: -608.676173 where: bonds (distance) C4'-P energy: -114.478 bonds (distance) P-C4' energy: -87.919 flat angles C4'-P-C4' energy: -134.599 flat angles P-C4'-P energy: -92.286 tors. eta vs tors. theta energy: -179.394 Dist. restrs. and SS energy: 14.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -2099.803667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.803667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.700983 (E_RNA) where: Base-Base interactions energy: -1545.287 where: short stacking energy: -637.920 Base-Backbone interact. energy: 3.497 local terms energy: -578.911112 where: bonds (distance) C4'-P energy: -109.688 bonds (distance) P-C4' energy: -84.401 flat angles C4'-P-C4' energy: -129.006 flat angles P-C4'-P energy: -81.153 tors. eta vs tors. theta energy: -174.663 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: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2721.867856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.867856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.997894 (E_RNA) where: Base-Base interactions energy: -1960.623 where: short stacking energy: -831.372 Base-Backbone interact. energy: -1.641 local terms energy: -771.733884 where: bonds (distance) C4'-P energy: -125.198 bonds (distance) P-C4' energy: -132.922 flat angles C4'-P-C4' energy: -174.166 flat angles P-C4'-P energy: -107.524 tors. eta vs tors. theta energy: -231.924 Dist. restrs. and SS energy: 12.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2645.551646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.551646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.476224 (E_RNA) where: Base-Base interactions energy: -1866.378 where: short stacking energy: -784.403 Base-Backbone interact. energy: -1.869 local terms energy: -785.229749 where: bonds (distance) C4'-P energy: -136.797 bonds (distance) P-C4' energy: -143.176 flat angles C4'-P-C4' energy: -160.234 flat angles P-C4'-P energy: -112.320 tors. eta vs tors. theta energy: -232.703 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2609.111564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.111564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.070433 (E_RNA) where: Base-Base interactions energy: -1882.070 where: short stacking energy: -778.103 Base-Backbone interact. energy: -1.221 local terms energy: -733.780119 where: bonds (distance) C4'-P energy: -145.060 bonds (distance) P-C4' energy: -129.630 flat angles C4'-P-C4' energy: -140.604 flat angles P-C4'-P energy: -105.430 tors. eta vs tors. theta energy: -213.056 Dist. restrs. and SS energy: 7.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -2549.694114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.694114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.378779 (E_RNA) where: Base-Base interactions energy: -1823.696 where: short stacking energy: -757.436 Base-Backbone interact. energy: -1.273 local terms energy: -733.409783 where: bonds (distance) C4'-P energy: -129.271 bonds (distance) P-C4' energy: -130.562 flat angles C4'-P-C4' energy: -155.795 flat angles P-C4'-P energy: -105.928 tors. eta vs tors. theta energy: -211.854 Dist. restrs. and SS energy: 8.685 (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: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -2487.528233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.528233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.383864 (E_RNA) where: Base-Base interactions energy: -1757.525 where: short stacking energy: -735.003 Base-Backbone interact. energy: 0.613 local terms energy: -739.472401 where: bonds (distance) C4'-P energy: -119.081 bonds (distance) P-C4' energy: -130.903 flat angles C4'-P-C4' energy: -164.237 flat angles P-C4'-P energy: -116.078 tors. eta vs tors. theta energy: -209.172 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: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -2374.608441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.608441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.980622 (E_RNA) where: Base-Base interactions energy: -1702.992 where: short stacking energy: -706.245 Base-Backbone interact. energy: -0.529 local terms energy: -693.459652 where: bonds (distance) C4'-P energy: -111.676 bonds (distance) P-C4' energy: -145.293 flat angles C4'-P-C4' energy: -149.558 flat angles P-C4'-P energy: -88.565 tors. eta vs tors. theta energy: -198.368 Dist. restrs. and SS energy: 22.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -2344.489372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.489372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.643425 (E_RNA) where: Base-Base interactions energy: -1686.654 where: short stacking energy: -708.114 Base-Backbone interact. energy: -2.837 local terms energy: -664.152269 where: bonds (distance) C4'-P energy: -101.594 bonds (distance) P-C4' energy: -135.191 flat angles C4'-P-C4' energy: -140.530 flat angles P-C4'-P energy: -87.929 tors. eta vs tors. theta energy: -198.909 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: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -2228.490949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.490949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.270539 (E_RNA) where: Base-Base interactions energy: -1632.251 where: short stacking energy: -696.651 Base-Backbone interact. energy: 1.763 local terms energy: -613.783163 where: bonds (distance) C4'-P energy: -103.167 bonds (distance) P-C4' energy: -107.974 flat angles C4'-P-C4' energy: -131.493 flat angles P-C4'-P energy: -88.172 tors. eta vs tors. theta energy: -182.977 Dist. restrs. and SS energy: 15.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -2157.487634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.487634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.865066 (E_RNA) where: Base-Base interactions energy: -1544.574 where: short stacking energy: -640.884 Base-Backbone interact. energy: 1.376 local terms energy: -624.667745 where: bonds (distance) C4'-P energy: -111.748 bonds (distance) P-C4' energy: -98.034 flat angles C4'-P-C4' energy: -139.809 flat angles P-C4'-P energy: -86.980 tors. eta vs tors. theta energy: -188.096 Dist. restrs. and SS energy: 10.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -2042.862269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.862269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.153144 (E_RNA) where: Base-Base interactions energy: -1478.290 where: short stacking energy: -601.539 Base-Backbone interact. energy: -0.250 local terms energy: -583.612828 where: bonds (distance) C4'-P energy: -98.051 bonds (distance) P-C4' energy: -113.433 flat angles C4'-P-C4' energy: -120.529 flat angles P-C4'-P energy: -92.627 tors. eta vs tors. theta energy: -158.973 Dist. restrs. and SS energy: 19.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2747.754178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.754178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.087103 (E_RNA) where: Base-Base interactions energy: -1948.776 where: short stacking energy: -846.640 Base-Backbone interact. energy: -1.985 local terms energy: -808.326023 where: bonds (distance) C4'-P energy: -142.449 bonds (distance) P-C4' energy: -155.546 flat angles C4'-P-C4' energy: -172.990 flat angles P-C4'-P energy: -106.583 tors. eta vs tors. theta energy: -230.759 Dist. restrs. and SS energy: 11.333 (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: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2663.537037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.537037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.031969 (E_RNA) where: Base-Base interactions energy: -1886.563 where: short stacking energy: -791.009 Base-Backbone interact. energy: -1.991 local terms energy: -784.477879 where: bonds (distance) C4'-P energy: -131.888 bonds (distance) P-C4' energy: -158.449 flat angles C4'-P-C4' energy: -156.252 flat angles P-C4'-P energy: -110.035 tors. eta vs tors. theta energy: -227.853 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2617.413989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.413989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.182328 (E_RNA) where: Base-Base interactions energy: -1862.542 where: short stacking energy: -789.484 Base-Backbone interact. energy: -2.332 local terms energy: -761.308214 where: bonds (distance) C4'-P energy: -126.588 bonds (distance) P-C4' energy: -130.270 flat angles C4'-P-C4' energy: -168.458 flat angles P-C4'-P energy: -115.941 tors. eta vs tors. theta energy: -220.051 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: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2568.772668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.772668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.242461 (E_RNA) where: Base-Base interactions energy: -1820.487 where: short stacking energy: -766.906 Base-Backbone interact. energy: -1.344 local terms energy: -756.411327 where: bonds (distance) C4'-P energy: -145.027 bonds (distance) P-C4' energy: -126.864 flat angles C4'-P-C4' energy: -154.229 flat angles P-C4'-P energy: -102.778 tors. eta vs tors. theta energy: -227.513 Dist. restrs. and SS energy: 9.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -2497.320468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.320468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.231012 (E_RNA) where: Base-Base interactions energy: -1796.332 where: short stacking energy: -744.213 Base-Backbone interact. energy: -1.923 local terms energy: -708.976253 where: bonds (distance) C4'-P energy: -109.199 bonds (distance) P-C4' energy: -130.497 flat angles C4'-P-C4' energy: -158.616 flat angles P-C4'-P energy: -97.099 tors. eta vs tors. theta energy: -213.566 Dist. restrs. and SS energy: 9.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -2388.450770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.450770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.444503 (E_RNA) where: Base-Base interactions energy: -1711.833 where: short stacking energy: -723.237 Base-Backbone interact. energy: -2.633 local terms energy: -698.978997 where: bonds (distance) C4'-P energy: -106.135 bonds (distance) P-C4' energy: -139.481 flat angles C4'-P-C4' energy: -140.674 flat angles P-C4'-P energy: -104.751 tors. eta vs tors. theta energy: -207.938 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: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -2368.989111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.989111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.559405 (E_RNA) where: Base-Base interactions energy: -1676.723 where: short stacking energy: -703.843 Base-Backbone interact. energy: -3.346 local terms energy: -696.489774 where: bonds (distance) C4'-P energy: -127.082 bonds (distance) P-C4' energy: -130.061 flat angles C4'-P-C4' energy: -154.346 flat angles P-C4'-P energy: -87.575 tors. eta vs tors. theta energy: -197.427 Dist. restrs. and SS energy: 7.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -2257.296764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.296764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.213191 (E_RNA) where: Base-Base interactions energy: -1638.414 where: short stacking energy: -674.994 Base-Backbone interact. energy: 0.145 local terms energy: -639.943939 where: bonds (distance) C4'-P energy: -108.440 bonds (distance) P-C4' energy: -107.294 flat angles C4'-P-C4' energy: -138.915 flat angles P-C4'-P energy: -83.596 tors. eta vs tors. theta energy: -201.699 Dist. restrs. and SS energy: 20.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -2206.596493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.596493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.212342 (E_RNA) where: Base-Base interactions energy: -1580.151 where: short stacking energy: -661.788 Base-Backbone interact. energy: 0.522 local terms energy: -642.583721 where: bonds (distance) C4'-P energy: -107.108 bonds (distance) P-C4' energy: -127.218 flat angles C4'-P-C4' energy: -142.571 flat angles P-C4'-P energy: -85.010 tors. eta vs tors. theta energy: -180.676 Dist. restrs. and SS energy: 15.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -2075.142901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.142901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.075126 (E_RNA) where: Base-Base interactions energy: -1492.165 where: short stacking energy: -606.557 Base-Backbone interact. energy: 5.548 local terms energy: -605.457424 where: bonds (distance) C4'-P energy: -89.788 bonds (distance) P-C4' energy: -123.104 flat angles C4'-P-C4' energy: -131.903 flat angles P-C4'-P energy: -85.252 tors. eta vs tors. theta energy: -175.411 Dist. restrs. and SS energy: 16.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2718.198159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.198159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.687111 (E_RNA) where: Base-Base interactions energy: -1942.006 where: short stacking energy: -825.263 Base-Backbone interact. energy: -2.667 local terms energy: -786.014623 where: bonds (distance) C4'-P energy: -137.081 bonds (distance) P-C4' energy: -133.770 flat angles C4'-P-C4' energy: -154.835 flat angles P-C4'-P energy: -118.952 tors. eta vs tors. theta energy: -241.376 Dist. restrs. and SS energy: 12.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2674.846715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.846715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.229995 (E_RNA) where: Base-Base interactions energy: -1910.428 where: short stacking energy: -810.296 Base-Backbone interact. energy: -2.063 local terms energy: -771.739315 where: bonds (distance) C4'-P energy: -138.311 bonds (distance) P-C4' energy: -129.162 flat angles C4'-P-C4' energy: -172.696 flat angles P-C4'-P energy: -92.355 tors. eta vs tors. theta energy: -239.215 Dist. restrs. and SS energy: 9.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2619.287669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.287669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.929104 (E_RNA) where: Base-Base interactions energy: -1879.596 where: short stacking energy: -774.138 Base-Backbone interact. energy: 0.086 local terms energy: -747.418515 where: bonds (distance) C4'-P energy: -137.053 bonds (distance) P-C4' energy: -147.728 flat angles C4'-P-C4' energy: -137.656 flat angles P-C4'-P energy: -105.020 tors. eta vs tors. theta energy: -219.961 Dist. restrs. and SS energy: 7.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -2547.902511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.902511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.894658 (E_RNA) where: Base-Base interactions energy: -1793.565 where: short stacking energy: -761.448 Base-Backbone interact. energy: -1.528 local terms energy: -761.801585 where: bonds (distance) C4'-P energy: -146.054 bonds (distance) P-C4' energy: -140.189 flat angles C4'-P-C4' energy: -151.562 flat angles P-C4'-P energy: -105.682 tors. eta vs tors. theta energy: -218.315 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -2476.103232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.103232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.229016 (E_RNA) where: Base-Base interactions energy: -1767.840 where: short stacking energy: -761.305 Base-Backbone interact. energy: -3.673 local terms energy: -712.715913 where: bonds (distance) C4'-P energy: -125.135 bonds (distance) P-C4' energy: -134.760 flat angles C4'-P-C4' energy: -149.829 flat angles P-C4'-P energy: -91.789 tors. eta vs tors. theta energy: -211.203 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: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -2366.811296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.811296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.283176 (E_RNA) where: Base-Base interactions energy: -1704.014 where: short stacking energy: -700.455 Base-Backbone interact. energy: -3.253 local terms energy: -670.015867 where: bonds (distance) C4'-P energy: -117.540 bonds (distance) P-C4' energy: -113.299 flat angles C4'-P-C4' energy: -148.210 flat angles P-C4'-P energy: -93.206 tors. eta vs tors. theta energy: -197.761 Dist. restrs. and SS energy: 10.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -2357.164428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.164428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.926554 (E_RNA) where: Base-Base interactions energy: -1725.521 where: short stacking energy: -713.569 Base-Backbone interact. energy: -0.485 local terms energy: -654.920433 where: bonds (distance) C4'-P energy: -102.213 bonds (distance) P-C4' energy: -110.934 flat angles C4'-P-C4' energy: -129.989 flat angles P-C4'-P energy: -104.598 tors. eta vs tors. theta energy: -207.187 Dist. restrs. and SS energy: 23.762 (S_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: 53 Temperature: 1.250000 Total energy: -2225.215460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.215460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.691946 (E_RNA) where: Base-Base interactions energy: -1615.827 where: short stacking energy: -680.140 Base-Backbone interact. energy: -1.865 local terms energy: -630.000423 where: bonds (distance) C4'-P energy: -112.632 bonds (distance) P-C4' energy: -103.652 flat angles C4'-P-C4' energy: -132.526 flat angles P-C4'-P energy: -87.204 tors. eta vs tors. theta energy: -193.986 Dist. restrs. and SS energy: 22.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -2199.671641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.671641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.733160 (E_RNA) where: Base-Base interactions energy: -1585.355 where: short stacking energy: -684.503 Base-Backbone interact. energy: -2.371 local terms energy: -625.007045 where: bonds (distance) C4'-P energy: -103.675 bonds (distance) P-C4' energy: -122.365 flat angles C4'-P-C4' energy: -127.589 flat angles P-C4'-P energy: -81.417 tors. eta vs tors. theta energy: -189.962 Dist. restrs. and SS energy: 13.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -2090.387535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.387535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.312343 (E_RNA) where: Base-Base interactions energy: -1510.021 where: short stacking energy: -641.716 Base-Backbone interact. energy: 0.303 local terms energy: -598.593891 where: bonds (distance) C4'-P energy: -118.054 bonds (distance) P-C4' energy: -85.533 flat angles C4'-P-C4' energy: -143.698 flat angles P-C4'-P energy: -79.115 tors. eta vs tors. theta energy: -172.194 Dist. restrs. and SS energy: 17.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2736.618901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.618901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.095073 (E_RNA) where: Base-Base interactions energy: -1957.517 where: short stacking energy: -836.678 Base-Backbone interact. energy: -2.230 local terms energy: -789.348538 where: bonds (distance) C4'-P energy: -139.627 bonds (distance) P-C4' energy: -134.956 flat angles C4'-P-C4' energy: -167.270 flat angles P-C4'-P energy: -112.690 tors. eta vs tors. theta energy: -234.806 Dist. restrs. and SS energy: 12.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2686.651131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.651131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.008883 (E_RNA) where: Base-Base interactions energy: -1913.260 where: short stacking energy: -808.879 Base-Backbone interact. energy: 0.644 local terms energy: -782.393345 where: bonds (distance) C4'-P energy: -136.766 bonds (distance) P-C4' energy: -125.800 flat angles C4'-P-C4' energy: -163.851 flat angles P-C4'-P energy: -115.484 tors. eta vs tors. theta energy: -240.493 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: 54 Temperature: 1.000000 Total energy: -2600.381394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.381394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.323673 (E_RNA) where: Base-Base interactions energy: -1852.991 where: short stacking energy: -767.852 Base-Backbone interact. energy: -2.633 local terms energy: -752.700487 where: bonds (distance) C4'-P energy: -140.346 bonds (distance) P-C4' energy: -127.611 flat angles C4'-P-C4' energy: -159.076 flat angles P-C4'-P energy: -106.916 tors. eta vs tors. theta energy: -218.752 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -2538.862054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.862054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.391060 (E_RNA) where: Base-Base interactions energy: -1807.205 where: short stacking energy: -750.504 Base-Backbone interact. energy: -1.294 local terms energy: -738.892592 where: bonds (distance) C4'-P energy: -113.779 bonds (distance) P-C4' energy: -126.886 flat angles C4'-P-C4' energy: -167.532 flat angles P-C4'-P energy: -111.962 tors. eta vs tors. theta energy: -218.733 Dist. restrs. and SS energy: 8.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -2477.843411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.843411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.938324 (E_RNA) where: Base-Base interactions energy: -1774.873 where: short stacking energy: -724.437 Base-Backbone interact. energy: -2.279 local terms energy: -708.786632 where: bonds (distance) C4'-P energy: -127.833 bonds (distance) P-C4' energy: -130.727 flat angles C4'-P-C4' energy: -145.108 flat angles P-C4'-P energy: -85.798 tors. eta vs tors. theta energy: -219.320 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -2358.066947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.066947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.861326 (E_RNA) where: Base-Base interactions energy: -1678.999 where: short stacking energy: -698.989 Base-Backbone interact. energy: 0.616 local terms energy: -691.478509 where: bonds (distance) C4'-P energy: -107.001 bonds (distance) P-C4' energy: -133.823 flat angles C4'-P-C4' energy: -143.811 flat angles P-C4'-P energy: -104.988 tors. eta vs tors. theta energy: -201.855 Dist. restrs. and SS energy: 11.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -2332.795063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.795063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.510582 (E_RNA) where: Base-Base interactions energy: -1693.843 where: short stacking energy: -700.588 Base-Backbone interact. energy: -3.563 local terms energy: -660.104080 where: bonds (distance) C4'-P energy: -113.082 bonds (distance) P-C4' energy: -115.607 flat angles C4'-P-C4' energy: -139.130 flat angles P-C4'-P energy: -95.329 tors. eta vs tors. theta energy: -196.956 Dist. restrs. and SS energy: 24.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -2225.827868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.827868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.805149 (E_RNA) where: Base-Base interactions energy: -1614.056 where: short stacking energy: -671.804 Base-Backbone interact. energy: -4.153 local terms energy: -627.596627 where: bonds (distance) C4'-P energy: -84.243 bonds (distance) P-C4' energy: -116.471 flat angles C4'-P-C4' energy: -143.286 flat angles P-C4'-P energy: -89.126 tors. eta vs tors. theta energy: -194.471 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: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -2145.496090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.496090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.289150 (E_RNA) where: Base-Base interactions energy: -1568.159 where: short stacking energy: -640.545 Base-Backbone interact. energy: -1.582 local terms energy: -591.548667 where: bonds (distance) C4'-P energy: -101.316 bonds (distance) P-C4' energy: -100.964 flat angles C4'-P-C4' energy: -129.903 flat angles P-C4'-P energy: -78.684 tors. eta vs tors. theta energy: -180.682 Dist. restrs. and SS energy: 15.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -2120.297976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.297976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.594774 (E_RNA) where: Base-Base interactions energy: -1521.763 where: short stacking energy: -613.873 Base-Backbone interact. energy: 0.244 local terms energy: -610.076106 where: bonds (distance) C4'-P energy: -96.099 bonds (distance) P-C4' energy: -117.427 flat angles C4'-P-C4' energy: -131.662 flat angles P-C4'-P energy: -81.822 tors. eta vs tors. theta energy: -183.065 Dist. restrs. and SS energy: 11.297 (S_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: 55 Temperature: 0.900000 Total energy: -2701.778199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.778199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.125899 (E_RNA) where: Base-Base interactions energy: -1907.669 where: short stacking energy: -828.848 Base-Backbone interact. energy: -1.346 local terms energy: -806.110859 where: bonds (distance) C4'-P energy: -139.778 bonds (distance) P-C4' energy: -140.358 flat angles C4'-P-C4' energy: -167.268 flat angles P-C4'-P energy: -118.652 tors. eta vs tors. theta energy: -240.055 Dist. restrs. and SS energy: 13.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2693.841832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.841832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.297724 (E_RNA) where: Base-Base interactions energy: -1920.858 where: short stacking energy: -815.325 Base-Backbone interact. energy: -0.517 local terms energy: -780.922348 where: bonds (distance) C4'-P energy: -136.354 bonds (distance) P-C4' energy: -139.124 flat angles C4'-P-C4' energy: -158.004 flat angles P-C4'-P energy: -108.701 tors. eta vs tors. theta energy: -238.740 Dist. restrs. and SS energy: 8.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2605.332132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.332132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.730206 (E_RNA) where: Base-Base interactions energy: -1849.265 where: short stacking energy: -793.581 Base-Backbone interact. energy: -2.876 local terms energy: -761.589925 where: bonds (distance) C4'-P energy: -129.805 bonds (distance) P-C4' energy: -141.576 flat angles C4'-P-C4' energy: -152.393 flat angles P-C4'-P energy: -108.346 tors. eta vs tors. theta energy: -229.469 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: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -2521.418078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.418078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.363848 (E_RNA) where: Base-Base interactions energy: -1791.682 where: short stacking energy: -762.218 Base-Backbone interact. energy: -1.194 local terms energy: -736.487543 where: bonds (distance) C4'-P energy: -138.132 bonds (distance) P-C4' energy: -122.871 flat angles C4'-P-C4' energy: -152.417 flat angles P-C4'-P energy: -100.980 tors. eta vs tors. theta energy: -222.087 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -2505.557270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.557270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.955765 (E_RNA) where: Base-Base interactions energy: -1766.226 where: short stacking energy: -764.090 Base-Backbone interact. energy: -2.039 local terms energy: -748.691341 where: bonds (distance) C4'-P energy: -127.680 bonds (distance) P-C4' energy: -122.223 flat angles C4'-P-C4' energy: -163.972 flat angles P-C4'-P energy: -109.122 tors. eta vs tors. theta energy: -225.695 Dist. restrs. and SS energy: 11.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -2351.248285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.248285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.121128 (E_RNA) where: Base-Base interactions energy: -1697.246 where: short stacking energy: -727.927 Base-Backbone interact. energy: -3.853 local terms energy: -676.021801 where: bonds (distance) C4'-P energy: -105.190 bonds (distance) P-C4' energy: -136.751 flat angles C4'-P-C4' energy: -141.305 flat angles P-C4'-P energy: -87.134 tors. eta vs tors. theta energy: -205.642 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: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -2303.511121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.511121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.854200 (E_RNA) where: Base-Base interactions energy: -1654.335 where: short stacking energy: -683.904 Base-Backbone interact. energy: -2.019 local terms energy: -659.499528 where: bonds (distance) C4'-P energy: -114.255 bonds (distance) P-C4' energy: -114.949 flat angles C4'-P-C4' energy: -137.377 flat angles P-C4'-P energy: -94.261 tors. eta vs tors. theta energy: -198.658 Dist. restrs. and SS energy: 12.343 (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: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -2257.599730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.599730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.677711 (E_RNA) where: Base-Base interactions energy: -1637.607 where: short stacking energy: -694.529 Base-Backbone interact. energy: 2.032 local terms energy: -638.103007 where: bonds (distance) C4'-P energy: -104.766 bonds (distance) P-C4' energy: -100.567 flat angles C4'-P-C4' energy: -134.683 flat angles P-C4'-P energy: -94.537 tors. eta vs tors. theta energy: -203.551 Dist. restrs. and SS energy: 16.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -2102.751346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.751346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.198824 (E_RNA) where: Base-Base interactions energy: -1514.909 where: short stacking energy: -623.211 Base-Backbone interact. energy: 2.653 local terms energy: -604.942370 where: bonds (distance) C4'-P energy: -118.200 bonds (distance) P-C4' energy: -87.661 flat angles C4'-P-C4' energy: -140.729 flat angles P-C4'-P energy: -86.879 tors. eta vs tors. theta energy: -171.473 Dist. restrs. and SS energy: 14.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -2104.004711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.004711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.012543 (E_RNA) where: Base-Base interactions energy: -1516.841 where: short stacking energy: -634.013 Base-Backbone interact. energy: -1.534 local terms energy: -603.636965 where: bonds (distance) C4'-P energy: -114.769 bonds (distance) P-C4' energy: -103.069 flat angles C4'-P-C4' energy: -132.811 flat angles P-C4'-P energy: -74.036 tors. eta vs tors. theta energy: -178.952 Dist. restrs. and SS energy: 18.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2751.085503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.085503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.706235 (E_RNA) where: Base-Base interactions energy: -1943.901 where: short stacking energy: -815.651 Base-Backbone interact. energy: -2.090 local terms energy: -813.715217 where: bonds (distance) C4'-P energy: -158.654 bonds (distance) P-C4' energy: -137.634 flat angles C4'-P-C4' energy: -164.637 flat angles P-C4'-P energy: -122.556 tors. eta vs tors. theta energy: -230.233 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2674.334741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.334741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.687739 (E_RNA) where: Base-Base interactions energy: -1914.146 where: short stacking energy: -827.795 Base-Backbone interact. energy: -3.029 local terms energy: -770.512322 where: bonds (distance) C4'-P energy: -147.138 bonds (distance) P-C4' energy: -129.974 flat angles C4'-P-C4' energy: -164.017 flat angles P-C4'-P energy: -91.351 tors. eta vs tors. theta energy: -238.033 Dist. restrs. and SS energy: 13.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2658.981924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.981924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.294532 (E_RNA) where: Base-Base interactions energy: -1915.943 where: short stacking energy: -775.347 Base-Backbone interact. energy: -3.457 local terms energy: -748.893844 where: bonds (distance) C4'-P energy: -118.316 bonds (distance) P-C4' energy: -143.631 flat angles C4'-P-C4' energy: -156.251 flat angles P-C4'-P energy: -107.843 tors. eta vs tors. theta energy: -222.852 Dist. restrs. and SS energy: 9.313 (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: 56 Temperature: 1.050000 Total energy: -2537.555693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.555693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.973123 (E_RNA) where: Base-Base interactions energy: -1816.676 where: short stacking energy: -762.161 Base-Backbone interact. energy: 0.203 local terms energy: -730.499714 where: bonds (distance) C4'-P energy: -120.351 bonds (distance) P-C4' energy: -122.930 flat angles C4'-P-C4' energy: -160.602 flat angles P-C4'-P energy: -98.889 tors. eta vs tors. theta energy: -227.728 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: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -2479.924488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.924488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.713515 (E_RNA) where: Base-Base interactions energy: -1797.405 where: short stacking energy: -757.357 Base-Backbone interact. energy: 2.119 local terms energy: -695.427709 where: bonds (distance) C4'-P energy: -103.067 bonds (distance) P-C4' energy: -122.809 flat angles C4'-P-C4' energy: -157.655 flat angles P-C4'-P energy: -97.884 tors. eta vs tors. theta energy: -214.013 Dist. restrs. and SS energy: 10.789 (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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -2357.325048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.325048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.814169 (E_RNA) where: Base-Base interactions energy: -1670.275 where: short stacking energy: -695.233 Base-Backbone interact. energy: 0.349 local terms energy: -708.888141 where: bonds (distance) C4'-P energy: -116.670 bonds (distance) P-C4' energy: -132.266 flat angles C4'-P-C4' energy: -153.943 flat angles P-C4'-P energy: -96.517 tors. eta vs tors. theta energy: -209.493 Dist. restrs. and SS energy: 21.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -2308.738831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.738831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.115290 (E_RNA) where: Base-Base interactions energy: -1651.001 where: short stacking energy: -697.648 Base-Backbone interact. energy: -2.868 local terms energy: -665.245967 where: bonds (distance) C4'-P energy: -117.140 bonds (distance) P-C4' energy: -112.401 flat angles C4'-P-C4' energy: -152.826 flat angles P-C4'-P energy: -87.991 tors. eta vs tors. theta energy: -194.887 Dist. restrs. and SS energy: 10.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -2258.701769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.701769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.607646 (E_RNA) where: Base-Base interactions energy: -1607.167 where: short stacking energy: -666.656 Base-Backbone interact. energy: -2.719 local terms energy: -667.721382 where: bonds (distance) C4'-P energy: -132.580 bonds (distance) P-C4' energy: -113.118 flat angles C4'-P-C4' energy: -130.625 flat angles P-C4'-P energy: -91.382 tors. eta vs tors. theta energy: -200.017 Dist. restrs. and SS energy: 18.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -2109.784137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.784137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.146039 (E_RNA) where: Base-Base interactions energy: -1517.024 where: short stacking energy: -635.074 Base-Backbone interact. energy: -2.867 local terms energy: -601.255216 where: bonds (distance) C4'-P energy: -112.201 bonds (distance) P-C4' energy: -88.251 flat angles C4'-P-C4' energy: -127.845 flat angles P-C4'-P energy: -90.835 tors. eta vs tors. theta energy: -182.122 Dist. restrs. and SS energy: 11.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -2085.349791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.349791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.364009 (E_RNA) where: Base-Base interactions energy: -1512.027 where: short stacking energy: -615.438 Base-Backbone interact. energy: -2.573 local terms energy: -586.763870 where: bonds (distance) C4'-P energy: -94.002 bonds (distance) P-C4' energy: -117.360 flat angles C4'-P-C4' energy: -124.134 flat angles P-C4'-P energy: -82.244 tors. eta vs tors. theta energy: -169.024 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: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2763.451727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.451727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.033680 (E_RNA) where: Base-Base interactions energy: -1952.597 where: short stacking energy: -819.088 Base-Backbone interact. energy: -6.137 local terms energy: -814.299390 where: bonds (distance) C4'-P energy: -144.145 bonds (distance) P-C4' energy: -146.403 flat angles C4'-P-C4' energy: -171.508 flat angles P-C4'-P energy: -117.307 tors. eta vs tors. theta energy: -234.937 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2659.880963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.880963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.802244 (E_RNA) where: Base-Base interactions energy: -1870.138 where: short stacking energy: -796.898 Base-Backbone interact. energy: -2.416 local terms energy: -803.248054 where: bonds (distance) C4'-P energy: -148.513 bonds (distance) P-C4' energy: -139.899 flat angles C4'-P-C4' energy: -163.955 flat angles P-C4'-P energy: -109.241 tors. eta vs tors. theta energy: -241.639 Dist. restrs. and SS energy: 15.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2631.053859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.053859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.366610 (E_RNA) where: Base-Base interactions energy: -1864.392 where: short stacking energy: -797.006 Base-Backbone interact. energy: -1.695 local terms energy: -775.279333 where: bonds (distance) C4'-P energy: -134.157 bonds (distance) P-C4' energy: -135.365 flat angles C4'-P-C4' energy: -167.237 flat angles P-C4'-P energy: -112.637 tors. eta vs tors. theta energy: -225.883 Dist. restrs. and SS energy: 10.313 (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: 57 Temperature: 1.050000 Total energy: -2523.591840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.591840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.461317 (E_RNA) where: Base-Base interactions energy: -1786.242 where: short stacking energy: -754.312 Base-Backbone interact. energy: 0.600 local terms energy: -746.819420 where: bonds (distance) C4'-P energy: -129.706 bonds (distance) P-C4' energy: -125.393 flat angles C4'-P-C4' energy: -155.771 flat angles P-C4'-P energy: -120.643 tors. eta vs tors. theta energy: -215.307 Dist. restrs. and SS energy: 8.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -2475.938134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.938134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.244415 (E_RNA) where: Base-Base interactions energy: -1753.150 where: short stacking energy: -727.661 Base-Backbone interact. energy: -0.071 local terms energy: -733.023172 where: bonds (distance) C4'-P energy: -137.194 bonds (distance) P-C4' energy: -123.671 flat angles C4'-P-C4' energy: -156.030 flat angles P-C4'-P energy: -95.168 tors. eta vs tors. theta energy: -220.960 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -2402.582328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.582328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.036489 (E_RNA) where: Base-Base interactions energy: -1707.212 where: short stacking energy: -723.292 Base-Backbone interact. energy: -2.238 local terms energy: -702.586530 where: bonds (distance) C4'-P energy: -126.748 bonds (distance) P-C4' energy: -126.527 flat angles C4'-P-C4' energy: -135.303 flat angles P-C4'-P energy: -98.543 tors. eta vs tors. theta energy: -215.466 Dist. restrs. and SS energy: 9.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -2332.461065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.461065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.543335 (E_RNA) where: Base-Base interactions energy: -1706.621 where: short stacking energy: -726.808 Base-Backbone interact. energy: -4.000 local terms energy: -642.922159 where: bonds (distance) C4'-P energy: -98.032 bonds (distance) P-C4' energy: -112.339 flat angles C4'-P-C4' energy: -145.469 flat angles P-C4'-P energy: -82.014 tors. eta vs tors. theta energy: -205.068 Dist. restrs. and SS energy: 21.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -2273.401220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.401220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.578236 (E_RNA) where: Base-Base interactions energy: -1643.405 where: short stacking energy: -681.603 Base-Backbone interact. energy: -2.521 local terms energy: -644.652079 where: bonds (distance) C4'-P energy: -129.473 bonds (distance) P-C4' energy: -103.519 flat angles C4'-P-C4' energy: -138.942 flat angles P-C4'-P energy: -78.790 tors. eta vs tors. theta energy: -193.928 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: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -2082.875955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.875955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.439729 (E_RNA) where: Base-Base interactions energy: -1490.831 where: short stacking energy: -620.858 Base-Backbone interact. energy: -0.785 local terms energy: -605.823735 where: bonds (distance) C4'-P energy: -93.946 bonds (distance) P-C4' energy: -107.352 flat angles C4'-P-C4' energy: -134.833 flat angles P-C4'-P energy: -99.593 tors. eta vs tors. theta energy: -170.100 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: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -2060.438752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.438752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.320912 (E_RNA) where: Base-Base interactions energy: -1488.269 where: short stacking energy: -599.738 Base-Backbone interact. energy: -3.617 local terms energy: -582.434636 where: bonds (distance) C4'-P energy: -96.262 bonds (distance) P-C4' energy: -115.813 flat angles C4'-P-C4' energy: -124.072 flat angles P-C4'-P energy: -77.847 tors. eta vs tors. theta energy: -168.440 Dist. restrs. and SS energy: 13.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2730.338932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.338932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.768978 (E_RNA) where: Base-Base interactions energy: -1953.789 where: short stacking energy: -833.656 Base-Backbone interact. energy: -3.450 local terms energy: -790.530243 where: bonds (distance) C4'-P energy: -134.792 bonds (distance) P-C4' energy: -131.295 flat angles C4'-P-C4' energy: -171.422 flat angles P-C4'-P energy: -117.676 tors. eta vs tors. theta energy: -235.346 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: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2701.611584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.611584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.189116 (E_RNA) where: Base-Base interactions energy: -1880.917 where: short stacking energy: -827.542 Base-Backbone interact. energy: -1.917 local terms energy: -826.355520 where: bonds (distance) C4'-P energy: -143.811 bonds (distance) P-C4' energy: -157.181 flat angles C4'-P-C4' energy: -169.380 flat angles P-C4'-P energy: -114.449 tors. eta vs tors. theta energy: -241.534 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: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2598.020588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.020588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.934979 (E_RNA) where: Base-Base interactions energy: -1850.488 where: short stacking energy: -767.893 Base-Backbone interact. energy: -2.095 local terms energy: -755.351247 where: bonds (distance) C4'-P energy: -129.525 bonds (distance) P-C4' energy: -136.460 flat angles C4'-P-C4' energy: -160.059 flat angles P-C4'-P energy: -102.044 tors. eta vs tors. theta energy: -227.263 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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2561.533175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.533175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.614898 (E_RNA) where: Base-Base interactions energy: -1835.746 where: short stacking energy: -765.914 Base-Backbone interact. energy: -0.811 local terms energy: -734.057924 where: bonds (distance) C4'-P energy: -124.688 bonds (distance) P-C4' energy: -119.109 flat angles C4'-P-C4' energy: -147.121 flat angles P-C4'-P energy: -115.011 tors. eta vs tors. theta energy: -228.130 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -2498.937161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.937161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.199615 (E_RNA) where: Base-Base interactions energy: -1791.386 where: short stacking energy: -759.473 Base-Backbone interact. energy: -3.452 local terms energy: -713.362501 where: bonds (distance) C4'-P energy: -116.129 bonds (distance) P-C4' energy: -123.815 flat angles C4'-P-C4' energy: -151.370 flat angles P-C4'-P energy: -94.788 tors. eta vs tors. theta energy: -227.261 Dist. restrs. and SS energy: 9.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -2386.487486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.487486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.916417 (E_RNA) where: Base-Base interactions energy: -1722.337 where: short stacking energy: -705.871 Base-Backbone interact. energy: -1.011 local terms energy: -671.568502 where: bonds (distance) C4'-P energy: -124.359 bonds (distance) P-C4' energy: -112.580 flat angles C4'-P-C4' energy: -152.863 flat angles P-C4'-P energy: -80.571 tors. eta vs tors. theta energy: -201.196 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -2311.974593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.974593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.333501 (E_RNA) where: Base-Base interactions energy: -1668.774 where: short stacking energy: -695.749 Base-Backbone interact. energy: 2.980 local terms energy: -669.539817 where: bonds (distance) C4'-P energy: -116.500 bonds (distance) P-C4' energy: -121.539 flat angles C4'-P-C4' energy: -129.136 flat angles P-C4'-P energy: -94.632 tors. eta vs tors. theta energy: -207.733 Dist. restrs. and SS energy: 23.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -2239.444995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.444995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.346595 (E_RNA) where: Base-Base interactions energy: -1618.076 where: short stacking energy: -672.860 Base-Backbone interact. energy: -0.173 local terms energy: -638.097886 where: bonds (distance) C4'-P energy: -125.551 bonds (distance) P-C4' energy: -120.137 flat angles C4'-P-C4' energy: -128.223 flat angles P-C4'-P energy: -72.463 tors. eta vs tors. theta energy: -191.723 Dist. restrs. and SS energy: 16.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -2086.196556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.196556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.223922 (E_RNA) where: Base-Base interactions energy: -1506.365 where: short stacking energy: -618.859 Base-Backbone interact. energy: -2.527 local terms energy: -597.332137 where: bonds (distance) C4'-P energy: -97.283 bonds (distance) P-C4' energy: -121.582 flat angles C4'-P-C4' energy: -130.187 flat angles P-C4'-P energy: -84.221 tors. eta vs tors. theta energy: -164.059 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: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -2066.013227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.013227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.264018 (E_RNA) where: Base-Base interactions energy: -1486.212 where: short stacking energy: -606.667 Base-Backbone interact. energy: -1.829 local terms energy: -602.222993 where: bonds (distance) C4'-P energy: -103.814 bonds (distance) P-C4' energy: -118.383 flat angles C4'-P-C4' energy: -138.380 flat angles P-C4'-P energy: -75.266 tors. eta vs tors. theta energy: -166.380 Dist. restrs. and SS energy: 24.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2713.604859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.604859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.515831 (E_RNA) where: Base-Base interactions energy: -1927.531 where: short stacking energy: -801.235 Base-Backbone interact. energy: -4.284 local terms energy: -799.701569 where: bonds (distance) C4'-P energy: -139.816 bonds (distance) P-C4' energy: -146.831 flat angles C4'-P-C4' energy: -172.598 flat angles P-C4'-P energy: -111.727 tors. eta vs tors. theta energy: -228.730 Dist. restrs. and SS energy: 17.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2684.290071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.290071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.252742 (E_RNA) where: Base-Base interactions energy: -1883.306 where: short stacking energy: -811.148 Base-Backbone interact. energy: -2.584 local terms energy: -806.362324 where: bonds (distance) C4'-P energy: -136.446 bonds (distance) P-C4' energy: -158.577 flat angles C4'-P-C4' energy: -167.238 flat angles P-C4'-P energy: -105.403 tors. eta vs tors. theta energy: -238.699 Dist. restrs. and SS energy: 7.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2583.087018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.087018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.832096 (E_RNA) where: Base-Base interactions energy: -1849.886 where: short stacking energy: -782.988 Base-Backbone interact. energy: -0.997 local terms energy: -740.948714 where: bonds (distance) C4'-P energy: -129.914 bonds (distance) P-C4' energy: -139.797 flat angles C4'-P-C4' energy: -140.388 flat angles P-C4'-P energy: -112.184 tors. eta vs tors. theta energy: -218.665 Dist. restrs. and SS energy: 8.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2563.452572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.452572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.232372 (E_RNA) where: Base-Base interactions energy: -1808.833 where: short stacking energy: -770.077 Base-Backbone interact. energy: -3.305 local terms energy: -758.093998 where: bonds (distance) C4'-P energy: -127.105 bonds (distance) P-C4' energy: -139.284 flat angles C4'-P-C4' energy: -158.409 flat angles P-C4'-P energy: -103.364 tors. eta vs tors. theta energy: -229.932 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: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -2488.854728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.854728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.793809 (E_RNA) where: Base-Base interactions energy: -1772.358 where: short stacking energy: -741.885 Base-Backbone interact. energy: -3.045 local terms energy: -722.391428 where: bonds (distance) C4'-P energy: -115.548 bonds (distance) P-C4' energy: -123.270 flat angles C4'-P-C4' energy: -161.335 flat angles P-C4'-P energy: -104.447 tors. eta vs tors. theta energy: -217.792 Dist. restrs. and SS energy: 8.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -2400.762092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.762092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.624601 (E_RNA) where: Base-Base interactions energy: -1715.563 where: short stacking energy: -712.064 Base-Backbone interact. energy: -0.399 local terms energy: -693.662965 where: bonds (distance) C4'-P energy: -120.337 bonds (distance) P-C4' energy: -121.342 flat angles C4'-P-C4' energy: -149.096 flat angles P-C4'-P energy: -106.989 tors. eta vs tors. theta energy: -195.900 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -2323.317360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.317360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.691865 (E_RNA) where: Base-Base interactions energy: -1665.865 where: short stacking energy: -679.445 Base-Backbone interact. energy: -1.778 local terms energy: -679.048925 where: bonds (distance) C4'-P energy: -112.932 bonds (distance) P-C4' energy: -113.230 flat angles C4'-P-C4' energy: -144.078 flat angles P-C4'-P energy: -103.362 tors. eta vs tors. theta energy: -205.447 Dist. restrs. and SS energy: 23.375 (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: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -2266.490604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.490604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.530269 (E_RNA) where: Base-Base interactions energy: -1646.697 where: short stacking energy: -673.845 Base-Backbone interact. energy: 2.578 local terms energy: -636.411600 where: bonds (distance) C4'-P energy: -119.291 bonds (distance) P-C4' energy: -96.680 flat angles C4'-P-C4' energy: -135.289 flat angles P-C4'-P energy: -95.485 tors. eta vs tors. theta energy: -189.667 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: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -2067.982382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.982382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.868009 (E_RNA) where: Base-Base interactions energy: -1486.722 where: short stacking energy: -644.016 Base-Backbone interact. energy: -3.745 local terms energy: -593.400393 where: bonds (distance) C4'-P energy: -110.988 bonds (distance) P-C4' energy: -107.464 flat angles C4'-P-C4' energy: -135.724 flat angles P-C4'-P energy: -71.139 tors. eta vs tors. theta energy: -168.086 Dist. restrs. and SS energy: 15.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -2039.681416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.681416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.600127 (E_RNA) where: Base-Base interactions energy: -1484.039 where: short stacking energy: -609.608 Base-Backbone interact. energy: 5.338 local terms energy: -577.899136 where: bonds (distance) C4'-P energy: -100.859 bonds (distance) P-C4' energy: -97.423 flat angles C4'-P-C4' energy: -134.111 flat angles P-C4'-P energy: -82.036 tors. eta vs tors. theta energy: -163.470 Dist. restrs. and SS energy: 16.919 (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: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2710.873370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.873370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.419949 (E_RNA) where: Base-Base interactions energy: -1908.212 where: short stacking energy: -806.582 Base-Backbone interact. energy: -0.606 local terms energy: -813.601739 where: bonds (distance) C4'-P energy: -144.867 bonds (distance) P-C4' energy: -146.146 flat angles C4'-P-C4' energy: -167.777 flat angles P-C4'-P energy: -117.019 tors. eta vs tors. theta energy: -237.792 Dist. restrs. and SS energy: 11.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2715.826274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.826274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.510619 (E_RNA) where: Base-Base interactions energy: -1922.658 where: short stacking energy: -839.266 Base-Backbone interact. energy: -1.274 local terms energy: -800.578731 where: bonds (distance) C4'-P energy: -131.114 bonds (distance) P-C4' energy: -150.153 flat angles C4'-P-C4' energy: -171.837 flat angles P-C4'-P energy: -115.674 tors. eta vs tors. theta energy: -231.800 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: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2646.645290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.645290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.016805 (E_RNA) where: Base-Base interactions energy: -1889.828 where: short stacking energy: -796.571 Base-Backbone interact. energy: -1.376 local terms energy: -763.812681 where: bonds (distance) C4'-P energy: -135.602 bonds (distance) P-C4' energy: -139.022 flat angles C4'-P-C4' energy: -160.164 flat angles P-C4'-P energy: -97.557 tors. eta vs tors. theta energy: -231.468 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2592.584168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.584168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.687712 (E_RNA) where: Base-Base interactions energy: -1860.165 where: short stacking energy: -775.438 Base-Backbone interact. energy: -2.864 local terms energy: -740.658755 where: bonds (distance) C4'-P energy: -115.834 bonds (distance) P-C4' energy: -135.784 flat angles C4'-P-C4' energy: -159.394 flat angles P-C4'-P energy: -104.524 tors. eta vs tors. theta energy: -225.122 Dist. restrs. and SS energy: 11.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -2515.905653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.905653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.404059 (E_RNA) where: Base-Base interactions energy: -1791.824 where: short stacking energy: -737.370 Base-Backbone interact. energy: -2.075 local terms energy: -731.504510 where: bonds (distance) C4'-P energy: -119.387 bonds (distance) P-C4' energy: -142.412 flat angles C4'-P-C4' energy: -153.620 flat angles P-C4'-P energy: -95.889 tors. eta vs tors. theta energy: -220.196 Dist. restrs. and SS energy: 9.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -2356.519472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.519472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.095323 (E_RNA) where: Base-Base interactions energy: -1697.935 where: short stacking energy: -695.404 Base-Backbone interact. energy: -2.582 local terms energy: -667.578425 where: bonds (distance) C4'-P energy: -130.659 bonds (distance) P-C4' energy: -125.404 flat angles C4'-P-C4' energy: -149.497 flat angles P-C4'-P energy: -88.254 tors. eta vs tors. theta energy: -173.765 Dist. restrs. and SS energy: 11.576 (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: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -2303.684107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.684107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.018626 (E_RNA) where: Base-Base interactions energy: -1634.506 where: short stacking energy: -708.672 Base-Backbone interact. energy: -1.078 local terms energy: -694.434886 where: bonds (distance) C4'-P energy: -124.272 bonds (distance) P-C4' energy: -111.454 flat angles C4'-P-C4' energy: -159.298 flat angles P-C4'-P energy: -94.545 tors. eta vs tors. theta energy: -204.867 Dist. restrs. and SS energy: 26.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -2303.100284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.100284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.194922 (E_RNA) where: Base-Base interactions energy: -1655.361 where: short stacking energy: -668.514 Base-Backbone interact. energy: 0.982 local terms energy: -664.816407 where: bonds (distance) C4'-P energy: -108.588 bonds (distance) P-C4' energy: -114.281 flat angles C4'-P-C4' energy: -148.345 flat angles P-C4'-P energy: -95.298 tors. eta vs tors. theta energy: -198.305 Dist. restrs. and SS energy: 16.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -2071.991026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.991026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.862164 (E_RNA) where: Base-Base interactions energy: -1486.229 where: short stacking energy: -605.609 Base-Backbone interact. energy: 3.479 local terms energy: -609.112439 where: bonds (distance) C4'-P energy: -88.533 bonds (distance) P-C4' energy: -124.029 flat angles C4'-P-C4' energy: -125.858 flat angles P-C4'-P energy: -91.238 tors. eta vs tors. theta energy: -179.455 Dist. restrs. and SS energy: 19.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -2047.571800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.571800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.868986 (E_RNA) where: Base-Base interactions energy: -1471.387 where: short stacking energy: -589.242 Base-Backbone interact. energy: -4.360 local terms energy: -585.122041 where: bonds (distance) C4'-P energy: -118.031 bonds (distance) P-C4' energy: -112.564 flat angles C4'-P-C4' energy: -117.294 flat angles P-C4'-P energy: -75.410 tors. eta vs tors. theta energy: -161.823 Dist. restrs. and SS energy: 13.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2725.309488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.309488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.248745 (E_RNA) where: Base-Base interactions energy: -1922.224 where: short stacking energy: -813.564 Base-Backbone interact. energy: -2.008 local terms energy: -815.016937 where: bonds (distance) C4'-P energy: -147.747 bonds (distance) P-C4' energy: -152.845 flat angles C4'-P-C4' energy: -167.733 flat angles P-C4'-P energy: -111.661 tors. eta vs tors. theta energy: -235.031 Dist. restrs. and SS energy: 13.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2711.225832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.225832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.583969 (E_RNA) where: Base-Base interactions energy: -1927.741 where: short stacking energy: -807.013 Base-Backbone interact. energy: -0.071 local terms energy: -791.771857 where: bonds (distance) C4'-P energy: -122.873 bonds (distance) P-C4' energy: -144.132 flat angles C4'-P-C4' energy: -165.183 flat angles P-C4'-P energy: -121.875 tors. eta vs tors. theta energy: -237.709 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: 61 Temperature: 1.000000 Total energy: -2633.032050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.032050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.828745 (E_RNA) where: Base-Base interactions energy: -1879.952 where: short stacking energy: -783.156 Base-Backbone interact. energy: -2.198 local terms energy: -759.679493 where: bonds (distance) C4'-P energy: -133.106 bonds (distance) P-C4' energy: -131.733 flat angles C4'-P-C4' energy: -166.189 flat angles P-C4'-P energy: -100.094 tors. eta vs tors. theta energy: -228.556 Dist. restrs. and SS energy: 8.797 (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: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2574.145218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.145218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.335278 (E_RNA) where: Base-Base interactions energy: -1824.197 where: short stacking energy: -775.178 Base-Backbone interact. energy: 2.359 local terms energy: -763.497099 where: bonds (distance) C4'-P energy: -140.318 bonds (distance) P-C4' energy: -134.996 flat angles C4'-P-C4' energy: -151.143 flat angles P-C4'-P energy: -107.474 tors. eta vs tors. theta energy: -229.567 Dist. restrs. and SS energy: 11.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -2500.730320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.730320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.697710 (E_RNA) where: Base-Base interactions energy: -1805.739 where: short stacking energy: -747.603 Base-Backbone interact. energy: -1.325 local terms energy: -703.634201 where: bonds (distance) C4'-P energy: -120.071 bonds (distance) P-C4' energy: -113.019 flat angles C4'-P-C4' energy: -149.870 flat angles P-C4'-P energy: -109.353 tors. eta vs tors. theta energy: -211.321 Dist. restrs. and SS energy: 9.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -2349.332882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.332882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.923607 (E_RNA) where: Base-Base interactions energy: -1681.825 where: short stacking energy: -702.978 Base-Backbone interact. energy: -2.641 local terms energy: -688.457276 where: bonds (distance) C4'-P energy: -112.981 bonds (distance) P-C4' energy: -125.728 flat angles C4'-P-C4' energy: -143.556 flat angles P-C4'-P energy: -95.720 tors. eta vs tors. theta energy: -210.473 Dist. restrs. and SS energy: 23.591 (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: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -2278.216065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.216065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.813336 (E_RNA) where: Base-Base interactions energy: -1631.367 where: short stacking energy: -664.879 Base-Backbone interact. energy: -1.175 local terms energy: -655.270977 where: bonds (distance) C4'-P energy: -109.746 bonds (distance) P-C4' energy: -128.020 flat angles C4'-P-C4' energy: -141.231 flat angles P-C4'-P energy: -82.725 tors. eta vs tors. theta energy: -193.548 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -2264.085645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.085645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.063820 (E_RNA) where: Base-Base interactions energy: -1621.729 where: short stacking energy: -667.840 Base-Backbone interact. energy: -1.193 local terms energy: -655.142043 where: bonds (distance) C4'-P energy: -111.150 bonds (distance) P-C4' energy: -122.151 flat angles C4'-P-C4' energy: -142.409 flat angles P-C4'-P energy: -88.288 tors. eta vs tors. theta energy: -191.144 Dist. restrs. and SS energy: 13.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -2099.342795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.342795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.243654 (E_RNA) where: Base-Base interactions energy: -1496.920 where: short stacking energy: -631.988 Base-Backbone interact. energy: -2.106 local terms energy: -616.216825 where: bonds (distance) C4'-P energy: -118.121 bonds (distance) P-C4' energy: -127.399 flat angles C4'-P-C4' energy: -121.805 flat angles P-C4'-P energy: -83.513 tors. eta vs tors. theta energy: -165.379 Dist. restrs. and SS energy: 15.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -2046.211903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.211903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.849207 (E_RNA) where: Base-Base interactions energy: -1481.264 where: short stacking energy: -598.808 Base-Backbone interact. energy: -1.822 local terms energy: -572.763730 where: bonds (distance) C4'-P energy: -98.275 bonds (distance) P-C4' energy: -86.817 flat angles C4'-P-C4' energy: -127.050 flat angles P-C4'-P energy: -86.877 tors. eta vs tors. theta energy: -173.745 Dist. restrs. and SS energy: 9.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2704.515828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.515828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.268195 (E_RNA) where: Base-Base interactions energy: -1945.191 where: short stacking energy: -820.040 Base-Backbone interact. energy: -1.674 local terms energy: -772.403789 where: bonds (distance) C4'-P energy: -117.879 bonds (distance) P-C4' energy: -142.588 flat angles C4'-P-C4' energy: -163.912 flat angles P-C4'-P energy: -111.474 tors. eta vs tors. theta energy: -236.551 Dist. restrs. and SS energy: 14.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2699.878474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.878474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.161780 (E_RNA) where: Base-Base interactions energy: -1922.240 where: short stacking energy: -830.194 Base-Backbone interact. energy: 0.059 local terms energy: -785.981425 where: bonds (distance) C4'-P energy: -142.056 bonds (distance) P-C4' energy: -132.837 flat angles C4'-P-C4' energy: -162.814 flat angles P-C4'-P energy: -113.292 tors. eta vs tors. theta energy: -234.983 Dist. restrs. and SS energy: 8.283 (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: 62 Temperature: 1.000000 Total energy: -2652.234886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.234886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.170255 (E_RNA) where: Base-Base interactions energy: -1898.829 where: short stacking energy: -809.362 Base-Backbone interact. energy: 0.613 local terms energy: -766.954648 where: bonds (distance) C4'-P energy: -142.365 bonds (distance) P-C4' energy: -124.923 flat angles C4'-P-C4' energy: -169.432 flat angles P-C4'-P energy: -108.650 tors. eta vs tors. theta energy: -221.585 Dist. restrs. and SS energy: 12.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2566.526026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.526026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.090302 (E_RNA) where: Base-Base interactions energy: -1808.699 where: short stacking energy: -780.812 Base-Backbone interact. energy: -2.584 local terms energy: -765.807740 where: bonds (distance) C4'-P energy: -112.728 bonds (distance) P-C4' energy: -144.550 flat angles C4'-P-C4' energy: -164.004 flat angles P-C4'-P energy: -106.678 tors. eta vs tors. theta energy: -237.847 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: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -2522.131510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.131510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.192093 (E_RNA) where: Base-Base interactions energy: -1804.490 where: short stacking energy: -756.664 Base-Backbone interact. energy: -5.405 local terms energy: -721.296933 where: bonds (distance) C4'-P energy: -123.778 bonds (distance) P-C4' energy: -127.094 flat angles C4'-P-C4' energy: -156.960 flat angles P-C4'-P energy: -106.796 tors. eta vs tors. theta energy: -206.670 Dist. restrs. and SS energy: 9.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -2401.789043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.789043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.974501 (E_RNA) where: Base-Base interactions energy: -1734.675 where: short stacking energy: -727.001 Base-Backbone interact. energy: -0.967 local terms energy: -687.332429 where: bonds (distance) C4'-P energy: -121.969 bonds (distance) P-C4' energy: -115.803 flat angles C4'-P-C4' energy: -148.318 flat angles P-C4'-P energy: -90.293 tors. eta vs tors. theta energy: -210.949 Dist. restrs. and SS energy: 21.185 (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: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -2349.703332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.703332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.049241 (E_RNA) where: Base-Base interactions energy: -1681.012 where: short stacking energy: -697.078 Base-Backbone interact. energy: -1.285 local terms energy: -677.752724 where: bonds (distance) C4'-P energy: -107.218 bonds (distance) P-C4' energy: -121.331 flat angles C4'-P-C4' energy: -144.820 flat angles P-C4'-P energy: -95.893 tors. eta vs tors. theta energy: -208.491 Dist. restrs. and SS energy: 10.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -2249.124613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.124613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.611294 (E_RNA) where: Base-Base interactions energy: -1629.395 where: short stacking energy: -668.235 Base-Backbone interact. energy: 0.473 local terms energy: -633.688993 where: bonds (distance) C4'-P energy: -113.134 bonds (distance) P-C4' energy: -112.538 flat angles C4'-P-C4' energy: -122.264 flat angles P-C4'-P energy: -83.800 tors. eta vs tors. theta energy: -201.953 Dist. restrs. and SS energy: 13.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -2113.768128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.768128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.585999 (E_RNA) where: Base-Base interactions energy: -1524.891 where: short stacking energy: -576.886 Base-Backbone interact. energy: -1.656 local terms energy: -601.039076 where: bonds (distance) C4'-P energy: -100.081 bonds (distance) P-C4' energy: -122.718 flat angles C4'-P-C4' energy: -132.956 flat angles P-C4'-P energy: -74.830 tors. eta vs tors. theta energy: -170.455 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: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -2065.861297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.861297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.833912 (E_RNA) where: Base-Base interactions energy: -1457.599 where: short stacking energy: -617.342 Base-Backbone interact. energy: 1.857 local terms energy: -627.092316 where: bonds (distance) C4'-P energy: -116.845 bonds (distance) P-C4' energy: -104.381 flat angles C4'-P-C4' energy: -129.458 flat angles P-C4'-P energy: -91.761 tors. eta vs tors. theta energy: -184.647 Dist. restrs. and SS energy: 16.973 (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: 63 Temperature: 0.900000 Total energy: -2724.734724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.734724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.477202 (E_RNA) where: Base-Base interactions energy: -1942.362 where: short stacking energy: -817.317 Base-Backbone interact. energy: -2.631 local terms energy: -796.485099 where: bonds (distance) C4'-P energy: -139.388 bonds (distance) P-C4' energy: -140.515 flat angles C4'-P-C4' energy: -167.152 flat angles P-C4'-P energy: -119.310 tors. eta vs tors. theta energy: -230.120 Dist. restrs. and SS energy: 16.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2680.367243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.367243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.986228 (E_RNA) where: Base-Base interactions energy: -1894.224 where: short stacking energy: -814.372 Base-Backbone interact. energy: -0.133 local terms energy: -793.628725 where: bonds (distance) C4'-P energy: -133.386 bonds (distance) P-C4' energy: -135.894 flat angles C4'-P-C4' energy: -168.213 flat angles P-C4'-P energy: -109.031 tors. eta vs tors. theta energy: -247.105 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2638.155428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.155428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.702997 (E_RNA) where: Base-Base interactions energy: -1907.107 where: short stacking energy: -790.498 Base-Backbone interact. energy: -1.032 local terms energy: -739.563905 where: bonds (distance) C4'-P energy: -126.336 bonds (distance) P-C4' energy: -132.666 flat angles C4'-P-C4' energy: -158.376 flat angles P-C4'-P energy: -101.588 tors. eta vs tors. theta energy: -220.598 Dist. restrs. and SS energy: 9.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2571.090109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.090109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.306325 (E_RNA) where: Base-Base interactions energy: -1828.873 where: short stacking energy: -767.869 Base-Backbone interact. energy: -4.282 local terms energy: -747.151484 where: bonds (distance) C4'-P energy: -141.195 bonds (distance) P-C4' energy: -132.374 flat angles C4'-P-C4' energy: -144.646 flat angles P-C4'-P energy: -104.631 tors. eta vs tors. theta energy: -224.306 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: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -2516.185550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.185550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.914333 (E_RNA) where: Base-Base interactions energy: -1775.998 where: short stacking energy: -745.494 Base-Backbone interact. energy: -3.487 local terms energy: -745.429329 where: bonds (distance) C4'-P energy: -133.507 bonds (distance) P-C4' energy: -131.513 flat angles C4'-P-C4' energy: -152.682 flat angles P-C4'-P energy: -101.583 tors. eta vs tors. theta energy: -226.144 Dist. restrs. and SS energy: 8.729 (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: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -2428.151096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.151096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.461720 (E_RNA) where: Base-Base interactions energy: -1742.138 where: short stacking energy: -715.911 Base-Backbone interact. energy: 0.082 local terms energy: -709.405612 where: bonds (distance) C4'-P energy: -115.263 bonds (distance) P-C4' energy: -124.741 flat angles C4'-P-C4' energy: -164.732 flat angles P-C4'-P energy: -92.297 tors. eta vs tors. theta energy: -212.374 Dist. restrs. and SS energy: 23.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -2335.809186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.809186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.512764 (E_RNA) where: Base-Base interactions energy: -1685.945 where: short stacking energy: -677.500 Base-Backbone interact. energy: 1.712 local terms energy: -655.279350 where: bonds (distance) C4'-P energy: -114.908 bonds (distance) P-C4' energy: -121.089 flat angles C4'-P-C4' energy: -149.468 flat angles P-C4'-P energy: -82.791 tors. eta vs tors. theta energy: -187.024 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -2187.867766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.867766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.252281 (E_RNA) where: Base-Base interactions energy: -1562.148 where: short stacking energy: -631.549 Base-Backbone interact. energy: -1.561 local terms energy: -641.543225 where: bonds (distance) C4'-P energy: -115.785 bonds (distance) P-C4' energy: -118.189 flat angles C4'-P-C4' energy: -129.905 flat angles P-C4'-P energy: -88.027 tors. eta vs tors. theta energy: -189.637 Dist. restrs. and SS energy: 17.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -2134.205566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.205566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.330977 (E_RNA) where: Base-Base interactions energy: -1513.628 where: short stacking energy: -600.967 Base-Backbone interact. energy: -3.667 local terms energy: -630.036247 where: bonds (distance) C4'-P energy: -121.442 bonds (distance) P-C4' energy: -131.597 flat angles C4'-P-C4' energy: -124.380 flat angles P-C4'-P energy: -81.972 tors. eta vs tors. theta energy: -170.645 Dist. restrs. and SS energy: 13.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -2055.092763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.092763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.024227 (E_RNA) where: Base-Base interactions energy: -1496.984 where: short stacking energy: -600.249 Base-Backbone interact. energy: 2.292 local terms energy: -573.332362 where: bonds (distance) C4'-P energy: -85.936 bonds (distance) P-C4' energy: -111.149 flat angles C4'-P-C4' energy: -127.709 flat angles P-C4'-P energy: -94.189 tors. eta vs tors. theta energy: -154.350 Dist. restrs. and SS energy: 12.931 (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: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2729.414768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.414768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.738421 (E_RNA) where: Base-Base interactions energy: -1941.233 where: short stacking energy: -827.721 Base-Backbone interact. energy: -1.348 local terms energy: -802.156514 where: bonds (distance) C4'-P energy: -139.641 bonds (distance) P-C4' energy: -141.787 flat angles C4'-P-C4' energy: -176.749 flat angles P-C4'-P energy: -109.087 tors. eta vs tors. theta energy: -234.893 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: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2678.031734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.031734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.232920 (E_RNA) where: Base-Base interactions energy: -1880.052 where: short stacking energy: -797.051 Base-Backbone interact. energy: -2.687 local terms energy: -802.493724 where: bonds (distance) C4'-P energy: -150.681 bonds (distance) P-C4' energy: -131.264 flat angles C4'-P-C4' energy: -165.921 flat angles P-C4'-P energy: -109.532 tors. eta vs tors. theta energy: -245.097 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2627.613633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.613633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.752394 (E_RNA) where: Base-Base interactions energy: -1875.286 where: short stacking energy: -785.832 Base-Backbone interact. energy: -3.067 local terms energy: -758.399523 where: bonds (distance) C4'-P energy: -138.539 bonds (distance) P-C4' energy: -124.728 flat angles C4'-P-C4' energy: -162.397 flat angles P-C4'-P energy: -109.867 tors. eta vs tors. theta energy: -222.867 Dist. restrs. and SS energy: 9.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -2592.175805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.175805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.331514 (E_RNA) where: Base-Base interactions energy: -1883.682 where: short stacking energy: -775.133 Base-Backbone interact. energy: -1.021 local terms energy: -715.627554 where: bonds (distance) C4'-P energy: -133.466 bonds (distance) P-C4' energy: -112.713 flat angles C4'-P-C4' energy: -153.204 flat angles P-C4'-P energy: -96.611 tors. eta vs tors. theta energy: -219.633 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -2551.719506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.719506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.848480 (E_RNA) where: Base-Base interactions energy: -1808.290 where: short stacking energy: -774.221 Base-Backbone interact. energy: -4.278 local terms energy: -749.280152 where: bonds (distance) C4'-P energy: -126.892 bonds (distance) P-C4' energy: -134.507 flat angles C4'-P-C4' energy: -160.212 flat angles P-C4'-P energy: -96.374 tors. eta vs tors. theta energy: -231.294 Dist. restrs. and SS energy: 10.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -2427.559527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.559527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.688837 (E_RNA) where: Base-Base interactions energy: -1755.215 where: short stacking energy: -755.481 Base-Backbone interact. energy: -2.844 local terms energy: -692.629083 where: bonds (distance) C4'-P energy: -110.565 bonds (distance) P-C4' energy: -123.632 flat angles C4'-P-C4' energy: -146.252 flat angles P-C4'-P energy: -100.781 tors. eta vs tors. theta energy: -211.399 Dist. restrs. and SS energy: 23.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -2333.437455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.437455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.425546 (E_RNA) where: Base-Base interactions energy: -1696.322 where: short stacking energy: -708.568 Base-Backbone interact. energy: -2.852 local terms energy: -636.251997 where: bonds (distance) C4'-P energy: -118.404 bonds (distance) P-C4' energy: -112.050 flat angles C4'-P-C4' energy: -120.501 flat angles P-C4'-P energy: -84.236 tors. eta vs tors. theta energy: -201.062 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -2231.868733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.868733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.744335 (E_RNA) where: Base-Base interactions energy: -1619.861 where: short stacking energy: -665.186 Base-Backbone interact. energy: -0.878 local terms energy: -626.006173 where: bonds (distance) C4'-P energy: -105.666 bonds (distance) P-C4' energy: -109.463 flat angles C4'-P-C4' energy: -134.446 flat angles P-C4'-P energy: -91.119 tors. eta vs tors. theta energy: -185.311 Dist. restrs. and SS energy: 14.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -2131.313852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.313852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.239800 (E_RNA) where: Base-Base interactions energy: -1552.025 where: short stacking energy: -624.983 Base-Backbone interact. energy: 0.468 local terms energy: -588.682455 where: bonds (distance) C4'-P energy: -103.209 bonds (distance) P-C4' energy: -96.846 flat angles C4'-P-C4' energy: -137.730 flat angles P-C4'-P energy: -76.810 tors. eta vs tors. theta energy: -174.088 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: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -2062.183803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.183803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.297550 (E_RNA) where: Base-Base interactions energy: -1475.653 where: short stacking energy: -624.189 Base-Backbone interact. energy: -0.655 local terms energy: -596.989224 where: bonds (distance) C4'-P energy: -113.450 bonds (distance) P-C4' energy: -127.536 flat angles C4'-P-C4' energy: -122.746 flat angles P-C4'-P energy: -71.269 tors. eta vs tors. theta energy: -161.989 Dist. restrs. and SS energy: 11.114 (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: 65 Temperature: 0.900000 Total energy: -2713.364610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.364610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.923250 (E_RNA) where: Base-Base interactions energy: -1934.571 where: short stacking energy: -803.371 Base-Backbone interact. energy: -2.906 local terms energy: -791.447043 where: bonds (distance) C4'-P energy: -137.095 bonds (distance) P-C4' energy: -144.493 flat angles C4'-P-C4' energy: -168.606 flat angles P-C4'-P energy: -106.090 tors. eta vs tors. theta energy: -235.163 Dist. restrs. and SS energy: 15.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2694.483263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.483263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.807676 (E_RNA) where: Base-Base interactions energy: -1936.503 where: short stacking energy: -834.684 Base-Backbone interact. energy: -1.566 local terms energy: -764.739084 where: bonds (distance) C4'-P energy: -114.964 bonds (distance) P-C4' energy: -126.882 flat angles C4'-P-C4' energy: -170.051 flat angles P-C4'-P energy: -116.523 tors. eta vs tors. theta energy: -236.319 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: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2628.391657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.391657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.899771 (E_RNA) where: Base-Base interactions energy: -1890.522 where: short stacking energy: -794.943 Base-Backbone interact. energy: -2.485 local terms energy: -743.892608 where: bonds (distance) C4'-P energy: -140.540 bonds (distance) P-C4' energy: -119.094 flat angles C4'-P-C4' energy: -144.873 flat angles P-C4'-P energy: -111.617 tors. eta vs tors. theta energy: -227.769 Dist. restrs. and SS energy: 8.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -2550.327257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.327257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.558714 (E_RNA) where: Base-Base interactions energy: -1854.379 where: short stacking energy: -769.937 Base-Backbone interact. energy: -2.249 local terms energy: -702.930331 where: bonds (distance) C4'-P energy: -117.359 bonds (distance) P-C4' energy: -118.391 flat angles C4'-P-C4' energy: -154.251 flat angles P-C4'-P energy: -100.000 tors. eta vs tors. theta energy: -212.929 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -2515.516704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.516704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.622501 (E_RNA) where: Base-Base interactions energy: -1786.570 where: short stacking energy: -761.322 Base-Backbone interact. energy: -3.300 local terms energy: -732.753147 where: bonds (distance) C4'-P energy: -129.862 bonds (distance) P-C4' energy: -128.732 flat angles C4'-P-C4' energy: -159.960 flat angles P-C4'-P energy: -92.878 tors. eta vs tors. theta energy: -221.322 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -2385.742925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.742925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.087187 (E_RNA) where: Base-Base interactions energy: -1665.870 where: short stacking energy: -706.879 Base-Backbone interact. energy: -1.772 local terms energy: -741.445530 where: bonds (distance) C4'-P energy: -132.894 bonds (distance) P-C4' energy: -134.760 flat angles C4'-P-C4' energy: -160.536 flat angles P-C4'-P energy: -98.244 tors. eta vs tors. theta energy: -215.012 Dist. restrs. and SS energy: 23.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -2360.440713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.440713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.501104 (E_RNA) where: Base-Base interactions energy: -1701.130 where: short stacking energy: -714.964 Base-Backbone interact. energy: -1.108 local terms energy: -662.262793 where: bonds (distance) C4'-P energy: -113.547 bonds (distance) P-C4' energy: -119.378 flat angles C4'-P-C4' energy: -135.383 flat angles P-C4'-P energy: -92.816 tors. eta vs tors. theta energy: -201.139 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -2253.856375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.856375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.663099 (E_RNA) where: Base-Base interactions energy: -1633.913 where: short stacking energy: -662.898 Base-Backbone interact. energy: -1.414 local terms energy: -638.336321 where: bonds (distance) C4'-P energy: -114.248 bonds (distance) P-C4' energy: -107.440 flat angles C4'-P-C4' energy: -146.119 flat angles P-C4'-P energy: -84.602 tors. eta vs tors. theta energy: -185.928 Dist. restrs. and SS energy: 19.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -2191.422947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.422947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.024876 (E_RNA) where: Base-Base interactions energy: -1533.096 where: short stacking energy: -644.640 Base-Backbone interact. energy: 1.605 local terms energy: -668.534433 where: bonds (distance) C4'-P energy: -121.852 bonds (distance) P-C4' energy: -129.476 flat angles C4'-P-C4' energy: -143.002 flat angles P-C4'-P energy: -80.333 tors. eta vs tors. theta energy: -193.870 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -2075.946555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.946555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.448136 (E_RNA) where: Base-Base interactions energy: -1514.254 where: short stacking energy: -612.054 Base-Backbone interact. energy: 3.916 local terms energy: -576.109847 where: bonds (distance) C4'-P energy: -101.729 bonds (distance) P-C4' energy: -84.913 flat angles C4'-P-C4' energy: -130.475 flat angles P-C4'-P energy: -83.013 tors. eta vs tors. theta energy: -175.979 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2697.035863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.035863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.381576 (E_RNA) where: Base-Base interactions energy: -1921.638 where: short stacking energy: -799.861 Base-Backbone interact. energy: -0.066 local terms energy: -793.677301 where: bonds (distance) C4'-P energy: -143.840 bonds (distance) P-C4' energy: -139.683 flat angles C4'-P-C4' energy: -174.669 flat angles P-C4'-P energy: -107.177 tors. eta vs tors. theta energy: -228.308 Dist. restrs. and SS energy: 18.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2676.389418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.389418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.319513 (E_RNA) where: Base-Base interactions energy: -1891.434 where: short stacking energy: -817.030 Base-Backbone interact. energy: -1.233 local terms energy: -789.652052 where: bonds (distance) C4'-P energy: -142.649 bonds (distance) P-C4' energy: -128.614 flat angles C4'-P-C4' energy: -160.487 flat angles P-C4'-P energy: -113.600 tors. eta vs tors. theta energy: -244.303 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2621.304871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.304871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.687419 (E_RNA) where: Base-Base interactions energy: -1870.503 where: short stacking energy: -799.123 Base-Backbone interact. energy: -0.920 local terms energy: -760.264235 where: bonds (distance) C4'-P energy: -144.757 bonds (distance) P-C4' energy: -119.090 flat angles C4'-P-C4' energy: -159.503 flat angles P-C4'-P energy: -104.605 tors. eta vs tors. theta energy: -232.309 Dist. restrs. and SS energy: 10.383 (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: 66 Temperature: 1.050000 Total energy: -2533.995274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.995274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.049590 (E_RNA) where: Base-Base interactions energy: -1839.890 where: short stacking energy: -779.664 Base-Backbone interact. energy: -1.541 local terms energy: -703.619168 where: bonds (distance) C4'-P energy: -125.332 bonds (distance) P-C4' energy: -126.675 flat angles C4'-P-C4' energy: -139.959 flat angles P-C4'-P energy: -94.161 tors. eta vs tors. theta energy: -217.492 Dist. restrs. and SS energy: 11.054 (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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -2533.215428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.215428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.178153 (E_RNA) where: Base-Base interactions energy: -1805.725 where: short stacking energy: -750.055 Base-Backbone interact. energy: -2.432 local terms energy: -734.020647 where: bonds (distance) C4'-P energy: -121.775 bonds (distance) P-C4' energy: -125.541 flat angles C4'-P-C4' energy: -157.511 flat angles P-C4'-P energy: -95.940 tors. eta vs tors. theta energy: -233.253 Dist. restrs. and SS energy: 8.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -2416.727026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.727026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.205282 (E_RNA) where: Base-Base interactions energy: -1742.631 where: short stacking energy: -743.474 Base-Backbone interact. energy: 2.535 local terms energy: -700.108977 where: bonds (distance) C4'-P energy: -109.818 bonds (distance) P-C4' energy: -125.605 flat angles C4'-P-C4' energy: -137.858 flat angles P-C4'-P energy: -103.601 tors. eta vs tors. theta energy: -223.227 Dist. restrs. and SS energy: 23.478 (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: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -2352.685698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.685698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.882520 (E_RNA) where: Base-Base interactions energy: -1698.613 where: short stacking energy: -701.067 Base-Backbone interact. energy: -2.969 local terms energy: -654.300498 where: bonds (distance) C4'-P energy: -121.540 bonds (distance) P-C4' energy: -98.230 flat angles C4'-P-C4' energy: -140.637 flat angles P-C4'-P energy: -91.820 tors. eta vs tors. theta energy: -202.074 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -2200.615737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.615737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.699539 (E_RNA) where: Base-Base interactions energy: -1589.497 where: short stacking energy: -663.055 Base-Backbone interact. energy: -4.225 local terms energy: -621.977621 where: bonds (distance) C4'-P energy: -102.270 bonds (distance) P-C4' energy: -111.684 flat angles C4'-P-C4' energy: -122.211 flat angles P-C4'-P energy: -88.548 tors. eta vs tors. theta energy: -197.264 Dist. restrs. and SS energy: 15.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -2169.239332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.239332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.186545 (E_RNA) where: Base-Base interactions energy: -1579.705 where: short stacking energy: -639.718 Base-Backbone interact. energy: -1.705 local terms energy: -593.776741 where: bonds (distance) C4'-P energy: -125.581 bonds (distance) P-C4' energy: -84.607 flat angles C4'-P-C4' energy: -132.964 flat angles P-C4'-P energy: -74.546 tors. eta vs tors. theta energy: -176.078 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -2052.372613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.372613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.470590 (E_RNA) where: Base-Base interactions energy: -1467.651 where: short stacking energy: -615.149 Base-Backbone interact. energy: -0.278 local terms energy: -602.540984 where: bonds (distance) C4'-P energy: -101.956 bonds (distance) P-C4' energy: -125.677 flat angles C4'-P-C4' energy: -132.826 flat angles P-C4'-P energy: -77.109 tors. eta vs tors. theta energy: -164.972 Dist. restrs. and SS energy: 18.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2696.817487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.817487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.017881 (E_RNA) where: Base-Base interactions energy: -1924.337 where: short stacking energy: -804.609 Base-Backbone interact. energy: -1.337 local terms energy: -788.343871 where: bonds (distance) C4'-P energy: -140.781 bonds (distance) P-C4' energy: -132.600 flat angles C4'-P-C4' energy: -168.119 flat angles P-C4'-P energy: -113.955 tors. eta vs tors. theta energy: -232.889 Dist. restrs. and SS energy: 17.200 (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: 67 Temperature: 0.950000 Total energy: -2687.113083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.113083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.502131 (E_RNA) where: Base-Base interactions energy: -1892.457 where: short stacking energy: -806.426 Base-Backbone interact. energy: -3.542 local terms energy: -799.502923 where: bonds (distance) C4'-P energy: -137.682 bonds (distance) P-C4' energy: -154.521 flat angles C4'-P-C4' energy: -161.386 flat angles P-C4'-P energy: -112.202 tors. eta vs tors. theta energy: -233.712 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: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2657.962643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.962643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.928785 (E_RNA) where: Base-Base interactions energy: -1891.663 where: short stacking energy: -812.423 Base-Backbone interact. energy: 0.082 local terms energy: -776.347685 where: bonds (distance) C4'-P energy: -128.743 bonds (distance) P-C4' energy: -145.524 flat angles C4'-P-C4' energy: -157.503 flat angles P-C4'-P energy: -112.583 tors. eta vs tors. theta energy: -231.996 Dist. restrs. and SS energy: 9.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2560.552074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.552074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.751405 (E_RNA) where: Base-Base interactions energy: -1838.309 where: short stacking energy: -767.718 Base-Backbone interact. energy: -1.696 local terms energy: -730.746569 where: bonds (distance) C4'-P energy: -128.095 bonds (distance) P-C4' energy: -130.248 flat angles C4'-P-C4' energy: -142.985 flat angles P-C4'-P energy: -110.477 tors. eta vs tors. theta energy: -218.941 Dist. restrs. and SS energy: 10.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -2514.869702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.869702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.994492 (E_RNA) where: Base-Base interactions energy: -1800.836 where: short stacking energy: -748.680 Base-Backbone interact. energy: -0.949 local terms energy: -719.209405 where: bonds (distance) C4'-P energy: -115.917 bonds (distance) P-C4' energy: -131.764 flat angles C4'-P-C4' energy: -148.201 flat angles P-C4'-P energy: -104.953 tors. eta vs tors. theta energy: -218.375 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -2425.694310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.694310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.289629 (E_RNA) where: Base-Base interactions energy: -1741.283 where: short stacking energy: -723.243 Base-Backbone interact. energy: -2.999 local terms energy: -701.007995 where: bonds (distance) C4'-P energy: -112.360 bonds (distance) P-C4' energy: -124.904 flat angles C4'-P-C4' energy: -154.154 flat angles P-C4'-P energy: -85.290 tors. eta vs tors. theta energy: -224.300 Dist. restrs. and SS energy: 19.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -2340.763302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.763302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.956582 (E_RNA) where: Base-Base interactions energy: -1671.311 where: short stacking energy: -691.158 Base-Backbone interact. energy: 0.051 local terms energy: -673.697056 where: bonds (distance) C4'-P energy: -118.926 bonds (distance) P-C4' energy: -133.671 flat angles C4'-P-C4' energy: -128.817 flat angles P-C4'-P energy: -90.789 tors. eta vs tors. theta energy: -201.494 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -2218.200245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.200245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.654582 (E_RNA) where: Base-Base interactions energy: -1606.290 where: short stacking energy: -663.086 Base-Backbone interact. energy: 0.353 local terms energy: -617.717363 where: bonds (distance) C4'-P energy: -107.375 bonds (distance) P-C4' energy: -114.449 flat angles C4'-P-C4' energy: -126.136 flat angles P-C4'-P energy: -92.919 tors. eta vs tors. theta energy: -176.838 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -2143.786002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.786002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.410796 (E_RNA) where: Base-Base interactions energy: -1569.120 where: short stacking energy: -648.661 Base-Backbone interact. energy: 1.759 local terms energy: -594.050134 where: bonds (distance) C4'-P energy: -101.050 bonds (distance) P-C4' energy: -105.638 flat angles C4'-P-C4' energy: -123.077 flat angles P-C4'-P energy: -90.700 tors. eta vs tors. theta energy: -173.584 Dist. restrs. and SS energy: 17.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -2047.297178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.297178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.911536 (E_RNA) where: Base-Base interactions energy: -1481.475 where: short stacking energy: -619.515 Base-Backbone interact. energy: -2.053 local terms energy: -585.382956 where: bonds (distance) C4'-P energy: -108.010 bonds (distance) P-C4' energy: -108.031 flat angles C4'-P-C4' energy: -111.462 flat angles P-C4'-P energy: -92.725 tors. eta vs tors. theta energy: -165.155 Dist. restrs. and SS energy: 21.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2719.526225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.526225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.309947 (E_RNA) where: Base-Base interactions energy: -1912.229 where: short stacking energy: -793.110 Base-Backbone interact. energy: -1.332 local terms energy: -821.749165 where: bonds (distance) C4'-P energy: -152.254 bonds (distance) P-C4' energy: -144.703 flat angles C4'-P-C4' energy: -172.079 flat angles P-C4'-P energy: -125.771 tors. eta vs tors. theta energy: -226.942 Dist. restrs. and SS energy: 15.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2675.171440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.171440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.559760 (E_RNA) where: Base-Base interactions energy: -1914.095 where: short stacking energy: -823.938 Base-Backbone interact. energy: -1.641 local terms energy: -768.823373 where: bonds (distance) C4'-P energy: -128.237 bonds (distance) P-C4' energy: -136.500 flat angles C4'-P-C4' energy: -157.150 flat angles P-C4'-P energy: -104.614 tors. eta vs tors. theta energy: -242.323 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2623.053630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.053630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.544115 (E_RNA) where: Base-Base interactions energy: -1888.177 where: short stacking energy: -801.735 Base-Backbone interact. energy: -0.886 local terms energy: -744.480757 where: bonds (distance) C4'-P energy: -129.889 bonds (distance) P-C4' energy: -132.541 flat angles C4'-P-C4' energy: -158.272 flat angles P-C4'-P energy: -95.990 tors. eta vs tors. theta energy: -227.787 Dist. restrs. and SS energy: 10.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2534.225181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.225181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.367498 (E_RNA) where: Base-Base interactions energy: -1840.152 where: short stacking energy: -759.025 Base-Backbone interact. energy: -3.154 local terms energy: -700.061890 where: bonds (distance) C4'-P energy: -138.453 bonds (distance) P-C4' energy: -105.649 flat angles C4'-P-C4' energy: -148.225 flat angles P-C4'-P energy: -94.436 tors. eta vs tors. theta energy: -213.299 Dist. restrs. and SS energy: 9.142 (S_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: 1.100000 Total energy: -2471.665086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.665086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.572482 (E_RNA) where: Base-Base interactions energy: -1747.227 where: short stacking energy: -744.080 Base-Backbone interact. energy: -3.248 local terms energy: -729.097550 where: bonds (distance) C4'-P energy: -130.176 bonds (distance) P-C4' energy: -137.891 flat angles C4'-P-C4' energy: -149.286 flat angles P-C4'-P energy: -88.687 tors. eta vs tors. theta energy: -223.058 Dist. restrs. and SS energy: 7.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -2410.811327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.811327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.540602 (E_RNA) where: Base-Base interactions energy: -1735.382 where: short stacking energy: -738.766 Base-Backbone interact. energy: -2.125 local terms energy: -696.033170 where: bonds (distance) C4'-P energy: -111.791 bonds (distance) P-C4' energy: -120.991 flat angles C4'-P-C4' energy: -148.976 flat angles P-C4'-P energy: -95.695 tors. eta vs tors. theta energy: -218.579 Dist. restrs. and SS energy: 22.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -2296.847467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.847467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.766125 (E_RNA) where: Base-Base interactions energy: -1680.357 where: short stacking energy: -686.715 Base-Backbone interact. energy: -2.025 local terms energy: -621.384069 where: bonds (distance) C4'-P energy: -115.623 bonds (distance) P-C4' energy: -120.295 flat angles C4'-P-C4' energy: -124.910 flat angles P-C4'-P energy: -69.824 tors. eta vs tors. theta energy: -190.732 Dist. restrs. and SS energy: 6.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -2249.859032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.859032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.153785 (E_RNA) where: Base-Base interactions energy: -1608.070 where: short stacking energy: -647.165 Base-Backbone interact. energy: 1.453 local terms energy: -651.535983 where: bonds (distance) C4'-P energy: -116.164 bonds (distance) P-C4' energy: -132.301 flat angles C4'-P-C4' energy: -135.248 flat angles P-C4'-P energy: -93.005 tors. eta vs tors. theta energy: -174.819 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -2118.021923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.021923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.534228 (E_RNA) where: Base-Base interactions energy: -1515.166 where: short stacking energy: -617.707 Base-Backbone interact. energy: -2.889 local terms energy: -611.479126 where: bonds (distance) C4'-P energy: -99.757 bonds (distance) P-C4' energy: -125.098 flat angles C4'-P-C4' energy: -136.634 flat angles P-C4'-P energy: -86.600 tors. eta vs tors. theta energy: -163.390 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: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -2074.487259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.487259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.962984 (E_RNA) where: Base-Base interactions energy: -1507.378 where: short stacking energy: -642.999 Base-Backbone interact. energy: -0.586 local terms energy: -580.998757 where: bonds (distance) C4'-P energy: -102.678 bonds (distance) P-C4' energy: -118.833 flat angles C4'-P-C4' energy: -114.837 flat angles P-C4'-P energy: -69.277 tors. eta vs tors. theta energy: -175.375 Dist. restrs. and SS energy: 14.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2718.321446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.321446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.754109 (E_RNA) where: Base-Base interactions energy: -1902.091 where: short stacking energy: -810.828 Base-Backbone interact. energy: -1.307 local terms energy: -830.355823 where: bonds (distance) C4'-P energy: -148.408 bonds (distance) P-C4' energy: -138.421 flat angles C4'-P-C4' energy: -175.575 flat angles P-C4'-P energy: -133.502 tors. eta vs tors. theta energy: -234.449 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: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2668.687430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.687430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.046209 (E_RNA) where: Base-Base interactions energy: -1884.347 where: short stacking energy: -805.714 Base-Backbone interact. energy: -5.277 local terms energy: -788.422351 where: bonds (distance) C4'-P energy: -138.026 bonds (distance) P-C4' energy: -136.590 flat angles C4'-P-C4' energy: -173.864 flat angles P-C4'-P energy: -110.547 tors. eta vs tors. theta energy: -229.396 Dist. restrs. and SS energy: 9.359 (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: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2620.588815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.588815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.700725 (E_RNA) where: Base-Base interactions energy: -1864.770 where: short stacking energy: -789.197 Base-Backbone interact. energy: -0.472 local terms energy: -763.458827 where: bonds (distance) C4'-P energy: -129.289 bonds (distance) P-C4' energy: -126.907 flat angles C4'-P-C4' energy: -160.169 flat angles P-C4'-P energy: -106.269 tors. eta vs tors. theta energy: -240.824 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2566.017095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.017095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.604590 (E_RNA) where: Base-Base interactions energy: -1836.152 where: short stacking energy: -777.363 Base-Backbone interact. energy: -2.214 local terms energy: -737.239221 where: bonds (distance) C4'-P energy: -123.529 bonds (distance) P-C4' energy: -133.786 flat angles C4'-P-C4' energy: -162.078 flat angles P-C4'-P energy: -96.663 tors. eta vs tors. theta energy: -221.183 Dist. restrs. and SS energy: 9.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -2514.107051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.107051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.510709 (E_RNA) where: Base-Base interactions energy: -1772.842 where: short stacking energy: -716.144 Base-Backbone interact. energy: -5.150 local terms energy: -744.519114 where: bonds (distance) C4'-P energy: -113.872 bonds (distance) P-C4' energy: -155.579 flat angles C4'-P-C4' energy: -156.839 flat angles P-C4'-P energy: -105.447 tors. eta vs tors. theta energy: -212.783 Dist. restrs. and SS energy: 8.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -2402.333697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.333697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.537186 (E_RNA) where: Base-Base interactions energy: -1710.722 where: short stacking energy: -716.843 Base-Backbone interact. energy: 0.353 local terms energy: -712.167709 where: bonds (distance) C4'-P energy: -139.569 bonds (distance) P-C4' energy: -120.673 flat angles C4'-P-C4' energy: -137.901 flat angles P-C4'-P energy: -97.177 tors. eta vs tors. theta energy: -216.848 Dist. restrs. and SS energy: 20.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -2351.637665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.637665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.569930 (E_RNA) where: Base-Base interactions energy: -1702.819 where: short stacking energy: -715.827 Base-Backbone interact. energy: 1.877 local terms energy: -656.628220 where: bonds (distance) C4'-P energy: -104.896 bonds (distance) P-C4' energy: -116.787 flat angles C4'-P-C4' energy: -142.564 flat angles P-C4'-P energy: -91.483 tors. eta vs tors. theta energy: -200.898 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -2295.796732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.796732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.289988 (E_RNA) where: Base-Base interactions energy: -1668.911 where: short stacking energy: -662.477 Base-Backbone interact. energy: -2.042 local terms energy: -630.337053 where: bonds (distance) C4'-P energy: -112.562 bonds (distance) P-C4' energy: -111.100 flat angles C4'-P-C4' energy: -132.844 flat angles P-C4'-P energy: -84.036 tors. eta vs tors. theta energy: -189.796 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -2135.906378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.906378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.393357 (E_RNA) where: Base-Base interactions energy: -1530.226 where: short stacking energy: -631.025 Base-Backbone interact. energy: -2.229 local terms energy: -617.938079 where: bonds (distance) C4'-P energy: -113.588 bonds (distance) P-C4' energy: -115.303 flat angles C4'-P-C4' energy: -136.179 flat angles P-C4'-P energy: -69.301 tors. eta vs tors. theta energy: -183.568 Dist. restrs. and SS energy: 14.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -2107.257734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.257734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.269104 (E_RNA) where: Base-Base interactions energy: -1527.973 where: short stacking energy: -633.426 Base-Backbone interact. energy: -0.069 local terms energy: -604.226953 where: bonds (distance) C4'-P energy: -107.753 bonds (distance) P-C4' energy: -104.654 flat angles C4'-P-C4' energy: -136.146 flat angles P-C4'-P energy: -78.713 tors. eta vs tors. theta energy: -176.961 Dist. restrs. and SS energy: 25.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2714.753860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.753860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.896375 (E_RNA) where: Base-Base interactions energy: -1937.853 where: short stacking energy: -814.445 Base-Backbone interact. energy: -3.274 local terms energy: -786.770026 where: bonds (distance) C4'-P energy: -139.873 bonds (distance) P-C4' energy: -149.664 flat angles C4'-P-C4' energy: -163.982 flat angles P-C4'-P energy: -95.421 tors. eta vs tors. theta energy: -237.831 Dist. restrs. and SS energy: 13.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2681.198393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.198393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.218268 (E_RNA) where: Base-Base interactions energy: -1930.341 where: short stacking energy: -801.510 Base-Backbone interact. energy: -1.850 local terms energy: -758.027060 where: bonds (distance) C4'-P energy: -126.958 bonds (distance) P-C4' energy: -153.019 flat angles C4'-P-C4' energy: -156.258 flat angles P-C4'-P energy: -98.109 tors. eta vs tors. theta energy: -223.685 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2616.772144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.772144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.833369 (E_RNA) where: Base-Base interactions energy: -1875.014 where: short stacking energy: -794.306 Base-Backbone interact. energy: -1.469 local terms energy: -748.350816 where: bonds (distance) C4'-P energy: -140.964 bonds (distance) P-C4' energy: -120.290 flat angles C4'-P-C4' energy: -149.091 flat angles P-C4'-P energy: -108.264 tors. eta vs tors. theta energy: -229.742 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: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2534.357049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.357049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.825178 (E_RNA) where: Base-Base interactions energy: -1811.730 where: short stacking energy: -749.055 Base-Backbone interact. energy: -1.145 local terms energy: -731.950172 where: bonds (distance) C4'-P energy: -125.925 bonds (distance) P-C4' energy: -138.645 flat angles C4'-P-C4' energy: -156.972 flat angles P-C4'-P energy: -94.063 tors. eta vs tors. theta energy: -216.345 Dist. restrs. and SS energy: 10.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -2462.112175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.112175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.788349 (E_RNA) where: Base-Base interactions energy: -1757.167 where: short stacking energy: -733.485 Base-Backbone interact. energy: 0.840 local terms energy: -713.461052 where: bonds (distance) C4'-P energy: -131.725 bonds (distance) P-C4' energy: -108.649 flat angles C4'-P-C4' energy: -152.379 flat angles P-C4'-P energy: -103.621 tors. eta vs tors. theta energy: -217.086 Dist. restrs. and SS energy: 7.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -2369.951595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.951595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.758181 (E_RNA) where: Base-Base interactions energy: -1702.234 where: short stacking energy: -706.435 Base-Backbone interact. energy: -3.168 local terms energy: -688.356206 where: bonds (distance) C4'-P energy: -114.929 bonds (distance) P-C4' energy: -121.169 flat angles C4'-P-C4' energy: -145.624 flat angles P-C4'-P energy: -108.171 tors. eta vs tors. theta energy: -198.463 Dist. restrs. and SS energy: 23.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -2367.427815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.427815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.935698 (E_RNA) where: Base-Base interactions energy: -1720.122 where: short stacking energy: -720.184 Base-Backbone interact. energy: -0.988 local terms energy: -650.825629 where: bonds (distance) C4'-P energy: -109.549 bonds (distance) P-C4' energy: -140.883 flat angles C4'-P-C4' energy: -131.948 flat angles P-C4'-P energy: -67.611 tors. eta vs tors. theta energy: -200.835 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -2247.127207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.127207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.766259 (E_RNA) where: Base-Base interactions energy: -1620.903 where: short stacking energy: -658.422 Base-Backbone interact. energy: -2.839 local terms energy: -629.023926 where: bonds (distance) C4'-P energy: -109.897 bonds (distance) P-C4' energy: -119.091 flat angles C4'-P-C4' energy: -139.333 flat angles P-C4'-P energy: -81.958 tors. eta vs tors. theta energy: -178.744 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: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -2162.495828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.495828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.359405 (E_RNA) where: Base-Base interactions energy: -1552.090 where: short stacking energy: -633.135 Base-Backbone interact. energy: -2.626 local terms energy: -626.643496 where: bonds (distance) C4'-P energy: -103.551 bonds (distance) P-C4' energy: -102.577 flat angles C4'-P-C4' energy: -135.268 flat angles P-C4'-P energy: -87.139 tors. eta vs tors. theta energy: -198.109 Dist. restrs. and SS energy: 18.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -2080.981462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.981462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.459263 (E_RNA) where: Base-Base interactions energy: -1508.032 where: short stacking energy: -592.747 Base-Backbone interact. energy: 1.265 local terms energy: -587.692584 where: bonds (distance) C4'-P energy: -98.677 bonds (distance) P-C4' energy: -110.877 flat angles C4'-P-C4' energy: -127.789 flat angles P-C4'-P energy: -83.741 tors. eta vs tors. theta energy: -166.608 Dist. restrs. and SS energy: 13.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2733.732629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.732629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.865967 (E_RNA) where: Base-Base interactions energy: -1918.465 where: short stacking energy: -828.074 Base-Backbone interact. energy: -0.356 local terms energy: -828.045085 where: bonds (distance) C4'-P energy: -152.123 bonds (distance) P-C4' energy: -143.702 flat angles C4'-P-C4' energy: -167.515 flat angles P-C4'-P energy: -117.288 tors. eta vs tors. theta energy: -247.417 Dist. restrs. and SS energy: 13.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2676.849697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.849697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.964177 (E_RNA) where: Base-Base interactions energy: -1924.331 where: short stacking energy: -816.513 Base-Backbone interact. energy: -2.091 local terms energy: -759.541491 where: bonds (distance) C4'-P energy: -134.722 bonds (distance) P-C4' energy: -118.192 flat angles C4'-P-C4' energy: -167.209 flat angles P-C4'-P energy: -108.450 tors. eta vs tors. theta energy: -230.969 Dist. restrs. and SS energy: 9.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2624.199294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.199294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.977438 (E_RNA) where: Base-Base interactions energy: -1865.986 where: short stacking energy: -808.631 Base-Backbone interact. energy: -2.394 local terms energy: -766.598109 where: bonds (distance) C4'-P energy: -135.006 bonds (distance) P-C4' energy: -132.861 flat angles C4'-P-C4' energy: -167.454 flat angles P-C4'-P energy: -102.398 tors. eta vs tors. theta energy: -228.879 Dist. restrs. and SS energy: 10.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2575.859293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.859293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.273645 (E_RNA) where: Base-Base interactions energy: -1861.527 where: short stacking energy: -792.711 Base-Backbone interact. energy: -1.192 local terms energy: -721.554628 where: bonds (distance) C4'-P energy: -109.780 bonds (distance) P-C4' energy: -128.422 flat angles C4'-P-C4' energy: -161.591 flat angles P-C4'-P energy: -99.906 tors. eta vs tors. theta energy: -221.855 Dist. restrs. and SS energy: 8.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -2500.366270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.366270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.148746 (E_RNA) where: Base-Base interactions energy: -1769.598 where: short stacking energy: -756.610 Base-Backbone interact. energy: -1.221 local terms energy: -738.330186 where: bonds (distance) C4'-P energy: -115.923 bonds (distance) P-C4' energy: -136.649 flat angles C4'-P-C4' energy: -160.756 flat angles P-C4'-P energy: -103.952 tors. eta vs tors. theta energy: -221.050 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -2438.351978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.351978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.518100 (E_RNA) where: Base-Base interactions energy: -1742.798 where: short stacking energy: -720.837 Base-Backbone interact. energy: -1.724 local terms energy: -697.995473 where: bonds (distance) C4'-P energy: -127.817 bonds (distance) P-C4' energy: -113.355 flat angles C4'-P-C4' energy: -153.254 flat angles P-C4'-P energy: -99.554 tors. eta vs tors. theta energy: -204.015 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -2294.527601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.527601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.350198 (E_RNA) where: Base-Base interactions energy: -1657.341 where: short stacking energy: -682.868 Base-Backbone interact. energy: 1.331 local terms energy: -662.339908 where: bonds (distance) C4'-P energy: -110.562 bonds (distance) P-C4' energy: -133.378 flat angles C4'-P-C4' energy: -135.379 flat angles P-C4'-P energy: -86.070 tors. eta vs tors. theta energy: -196.951 Dist. restrs. and SS energy: 23.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -2308.109348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.109348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.544737 (E_RNA) where: Base-Base interactions energy: -1675.022 where: short stacking energy: -690.706 Base-Backbone interact. energy: 1.707 local terms energy: -639.230080 where: bonds (distance) C4'-P energy: -91.795 bonds (distance) P-C4' energy: -131.949 flat angles C4'-P-C4' energy: -131.269 flat angles P-C4'-P energy: -82.414 tors. eta vs tors. theta energy: -201.803 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -2152.207476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.207476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.775763 (E_RNA) where: Base-Base interactions energy: -1514.360 where: short stacking energy: -631.566 Base-Backbone interact. energy: -0.592 local terms energy: -655.824109 where: bonds (distance) C4'-P energy: -117.974 bonds (distance) P-C4' energy: -131.060 flat angles C4'-P-C4' energy: -123.711 flat angles P-C4'-P energy: -85.456 tors. eta vs tors. theta energy: -197.623 Dist. restrs. and SS energy: 18.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -2130.499239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.499239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.249942 (E_RNA) where: Base-Base interactions energy: -1548.893 where: short stacking energy: -629.678 Base-Backbone interact. energy: -1.631 local terms energy: -587.725128 where: bonds (distance) C4'-P energy: -90.050 bonds (distance) P-C4' energy: -122.068 flat angles C4'-P-C4' energy: -130.316 flat angles P-C4'-P energy: -72.860 tors. eta vs tors. theta energy: -172.431 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2738.926470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.926470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.934591 (E_RNA) where: Base-Base interactions energy: -1930.456 where: short stacking energy: -834.438 Base-Backbone interact. energy: -1.244 local terms energy: -820.234814 where: bonds (distance) C4'-P energy: -138.608 bonds (distance) P-C4' energy: -152.062 flat angles C4'-P-C4' energy: -164.000 flat angles P-C4'-P energy: -123.520 tors. eta vs tors. theta energy: -242.045 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: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2665.438684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.438684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.426567 (E_RNA) where: Base-Base interactions energy: -1896.975 where: short stacking energy: -800.116 Base-Backbone interact. energy: -3.513 local terms energy: -773.937779 where: bonds (distance) C4'-P energy: -144.233 bonds (distance) P-C4' energy: -127.472 flat angles C4'-P-C4' energy: -162.407 flat angles P-C4'-P energy: -98.484 tors. eta vs tors. theta energy: -241.342 Dist. restrs. and SS energy: 8.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2604.049255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.049255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.385588 (E_RNA) where: Base-Base interactions energy: -1840.979 where: short stacking energy: -779.260 Base-Backbone interact. energy: -1.905 local terms energy: -770.501458 where: bonds (distance) C4'-P energy: -136.154 bonds (distance) P-C4' energy: -138.644 flat angles C4'-P-C4' energy: -168.338 flat angles P-C4'-P energy: -107.212 tors. eta vs tors. theta energy: -220.153 Dist. restrs. and SS energy: 9.336 (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: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2557.500100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.500100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.608580 (E_RNA) where: Base-Base interactions energy: -1809.760 where: short stacking energy: -777.895 Base-Backbone interact. energy: -1.408 local terms energy: -757.440377 where: bonds (distance) C4'-P energy: -134.973 bonds (distance) P-C4' energy: -144.123 flat angles C4'-P-C4' energy: -159.043 flat angles P-C4'-P energy: -89.960 tors. eta vs tors. theta energy: -229.341 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: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -2480.374654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.374654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.702195 (E_RNA) where: Base-Base interactions energy: -1773.747 where: short stacking energy: -744.490 Base-Backbone interact. energy: -1.324 local terms energy: -712.631310 where: bonds (distance) C4'-P energy: -99.822 bonds (distance) P-C4' energy: -124.191 flat angles C4'-P-C4' energy: -163.664 flat angles P-C4'-P energy: -102.251 tors. eta vs tors. theta energy: -222.703 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -2457.226079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.226079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.995637 (E_RNA) where: Base-Base interactions energy: -1793.600 where: short stacking energy: -742.734 Base-Backbone interact. energy: -2.073 local terms energy: -671.322597 where: bonds (distance) C4'-P energy: -111.009 bonds (distance) P-C4' energy: -101.891 flat angles C4'-P-C4' energy: -136.718 flat angles P-C4'-P energy: -98.227 tors. eta vs tors. theta energy: -223.478 Dist. restrs. and SS energy: 9.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -2358.166285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.166285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.054214 (E_RNA) where: Base-Base interactions energy: -1697.420 where: short stacking energy: -709.458 Base-Backbone interact. energy: -2.175 local terms energy: -664.459564 where: bonds (distance) C4'-P energy: -110.734 bonds (distance) P-C4' energy: -113.221 flat angles C4'-P-C4' energy: -136.933 flat angles P-C4'-P energy: -102.970 tors. eta vs tors. theta energy: -200.602 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -2238.208884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.208884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.545880 (E_RNA) where: Base-Base interactions energy: -1609.169 where: short stacking energy: -680.031 Base-Backbone interact. energy: -2.439 local terms energy: -650.938479 where: bonds (distance) C4'-P energy: -104.288 bonds (distance) P-C4' energy: -108.750 flat angles C4'-P-C4' energy: -132.147 flat angles P-C4'-P energy: -99.613 tors. eta vs tors. theta energy: -206.140 Dist. restrs. and SS energy: 24.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -2124.623170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.623170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.352641 (E_RNA) where: Base-Base interactions energy: -1500.472 where: short stacking energy: -611.878 Base-Backbone interact. energy: -3.792 local terms energy: -639.087942 where: bonds (distance) C4'-P energy: -129.451 bonds (distance) P-C4' energy: -111.054 flat angles C4'-P-C4' energy: -113.045 flat angles P-C4'-P energy: -95.467 tors. eta vs tors. theta energy: -190.070 Dist. restrs. and SS energy: 18.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -2079.479817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.479817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.430332 (E_RNA) where: Base-Base interactions energy: -1465.905 where: short stacking energy: -583.948 Base-Backbone interact. energy: 1.521 local terms energy: -623.046527 where: bonds (distance) C4'-P energy: -122.721 bonds (distance) P-C4' energy: -112.939 flat angles C4'-P-C4' energy: -129.302 flat angles P-C4'-P energy: -91.498 tors. eta vs tors. theta energy: -166.588 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2725.022626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.022626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.857398 (E_RNA) where: Base-Base interactions energy: -1919.680 where: short stacking energy: -805.161 Base-Backbone interact. energy: -0.557 local terms energy: -817.620794 where: bonds (distance) C4'-P energy: -142.899 bonds (distance) P-C4' energy: -149.810 flat angles C4'-P-C4' energy: -168.185 flat angles P-C4'-P energy: -119.675 tors. eta vs tors. theta energy: -237.052 Dist. restrs. and SS energy: 12.835 (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: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2646.362667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.362667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.800373 (E_RNA) where: Base-Base interactions energy: -1873.527 where: short stacking energy: -797.628 Base-Backbone interact. energy: 0.603 local terms energy: -783.876963 where: bonds (distance) C4'-P energy: -125.931 bonds (distance) P-C4' energy: -141.419 flat angles C4'-P-C4' energy: -175.695 flat angles P-C4'-P energy: -112.485 tors. eta vs tors. theta energy: -228.348 Dist. restrs. and SS energy: 10.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2625.920168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.920168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.175075 (E_RNA) where: Base-Base interactions energy: -1854.948 where: short stacking energy: -795.730 Base-Backbone interact. energy: -3.645 local terms energy: -775.582005 where: bonds (distance) C4'-P energy: -143.101 bonds (distance) P-C4' energy: -138.149 flat angles C4'-P-C4' energy: -155.957 flat angles P-C4'-P energy: -112.231 tors. eta vs tors. theta energy: -226.143 Dist. restrs. and SS energy: 8.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2584.818526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.818526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.541279 (E_RNA) where: Base-Base interactions energy: -1834.415 where: short stacking energy: -776.205 Base-Backbone interact. energy: -1.915 local terms energy: -759.211496 where: bonds (distance) C4'-P energy: -130.495 bonds (distance) P-C4' energy: -128.446 flat angles C4'-P-C4' energy: -168.789 flat angles P-C4'-P energy: -105.462 tors. eta vs tors. theta energy: -226.020 Dist. restrs. and SS energy: 10.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -2504.831459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.831459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.314885 (E_RNA) where: Base-Base interactions energy: -1775.383 where: short stacking energy: -758.298 Base-Backbone interact. energy: -1.733 local terms energy: -732.199567 where: bonds (distance) C4'-P energy: -123.842 bonds (distance) P-C4' energy: -126.880 flat angles C4'-P-C4' energy: -160.327 flat angles P-C4'-P energy: -95.550 tors. eta vs tors. theta energy: -225.600 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -2468.851639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.851639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.529427 (E_RNA) where: Base-Base interactions energy: -1779.948 where: short stacking energy: -759.605 Base-Backbone interact. energy: -2.210 local terms energy: -697.370975 where: bonds (distance) C4'-P energy: -118.109 bonds (distance) P-C4' energy: -128.413 flat angles C4'-P-C4' energy: -140.148 flat angles P-C4'-P energy: -87.813 tors. eta vs tors. theta energy: -222.887 Dist. restrs. and SS energy: 10.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -2334.995024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.995024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.678399 (E_RNA) where: Base-Base interactions energy: -1680.840 where: short stacking energy: -678.728 Base-Backbone interact. energy: -0.969 local terms energy: -655.869722 where: bonds (distance) C4'-P energy: -117.763 bonds (distance) P-C4' energy: -122.316 flat angles C4'-P-C4' energy: -142.891 flat angles P-C4'-P energy: -85.802 tors. eta vs tors. theta energy: -187.097 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -2328.135482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.135482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.680068 (E_RNA) where: Base-Base interactions energy: -1687.612 where: short stacking energy: -697.317 Base-Backbone interact. energy: -3.323 local terms energy: -659.745333 where: bonds (distance) C4'-P energy: -114.054 bonds (distance) P-C4' energy: -116.651 flat angles C4'-P-C4' energy: -148.502 flat angles P-C4'-P energy: -84.189 tors. eta vs tors. theta energy: -196.349 Dist. restrs. and SS energy: 22.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -2181.155607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.155607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.319093 (E_RNA) where: Base-Base interactions energy: -1569.002 where: short stacking energy: -654.912 Base-Backbone interact. energy: -1.354 local terms energy: -623.962730 where: bonds (distance) C4'-P energy: -95.094 bonds (distance) P-C4' energy: -122.388 flat angles C4'-P-C4' energy: -138.295 flat angles P-C4'-P energy: -75.868 tors. eta vs tors. theta energy: -192.318 Dist. restrs. and SS energy: 13.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -2107.309078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.309078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.014820 (E_RNA) where: Base-Base interactions energy: -1531.274 where: short stacking energy: -609.964 Base-Backbone interact. energy: -1.781 local terms energy: -583.959208 where: bonds (distance) C4'-P energy: -107.426 bonds (distance) P-C4' energy: -119.074 flat angles C4'-P-C4' energy: -119.178 flat angles P-C4'-P energy: -58.182 tors. eta vs tors. theta energy: -180.099 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: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2700.786536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.786536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.240679 (E_RNA) where: Base-Base interactions energy: -1914.428 where: short stacking energy: -792.503 Base-Backbone interact. energy: -1.364 local terms energy: -793.449311 where: bonds (distance) C4'-P energy: -145.317 bonds (distance) P-C4' energy: -150.036 flat angles C4'-P-C4' energy: -167.926 flat angles P-C4'-P energy: -104.253 tors. eta vs tors. theta energy: -225.918 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: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2683.240966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.240966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.909446 (E_RNA) where: Base-Base interactions energy: -1900.542 where: short stacking energy: -807.937 Base-Backbone interact. energy: 0.743 local terms energy: -796.110435 where: bonds (distance) C4'-P energy: -134.202 bonds (distance) P-C4' energy: -140.562 flat angles C4'-P-C4' energy: -172.266 flat angles P-C4'-P energy: -117.330 tors. eta vs tors. theta energy: -231.750 Dist. restrs. and SS energy: 12.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2636.359396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.359396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.892381 (E_RNA) where: Base-Base interactions energy: -1871.381 where: short stacking energy: -777.482 Base-Backbone interact. energy: -2.554 local terms energy: -770.957598 where: bonds (distance) C4'-P energy: -123.056 bonds (distance) P-C4' energy: -143.172 flat angles C4'-P-C4' energy: -173.643 flat angles P-C4'-P energy: -101.214 tors. eta vs tors. theta energy: -229.873 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2571.822406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.822406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.799051 (E_RNA) where: Base-Base interactions energy: -1832.006 where: short stacking energy: -763.049 Base-Backbone interact. energy: 1.301 local terms energy: -749.093843 where: bonds (distance) C4'-P energy: -130.374 bonds (distance) P-C4' energy: -123.834 flat angles C4'-P-C4' energy: -154.854 flat angles P-C4'-P energy: -115.366 tors. eta vs tors. theta energy: -224.665 Dist. restrs. and SS energy: 7.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -2522.286955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.286955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.950399 (E_RNA) where: Base-Base interactions energy: -1805.472 where: short stacking energy: -772.064 Base-Backbone interact. energy: -1.860 local terms energy: -724.619335 where: bonds (distance) C4'-P energy: -121.478 bonds (distance) P-C4' energy: -119.806 flat angles C4'-P-C4' energy: -149.050 flat angles P-C4'-P energy: -104.244 tors. eta vs tors. theta energy: -230.041 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: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -2450.608485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.608485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.061240 (E_RNA) where: Base-Base interactions energy: -1780.006 where: short stacking energy: -741.006 Base-Backbone interact. energy: -1.017 local terms energy: -674.037944 where: bonds (distance) C4'-P energy: -100.599 bonds (distance) P-C4' energy: -123.204 flat angles C4'-P-C4' energy: -157.658 flat angles P-C4'-P energy: -93.519 tors. eta vs tors. theta energy: -199.057 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -2361.263189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.263189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.096343 (E_RNA) where: Base-Base interactions energy: -1689.646 where: short stacking energy: -716.179 Base-Backbone interact. energy: -1.145 local terms energy: -674.305114 where: bonds (distance) C4'-P energy: -111.368 bonds (distance) P-C4' energy: -121.041 flat angles C4'-P-C4' energy: -148.341 flat angles P-C4'-P energy: -84.450 tors. eta vs tors. theta energy: -209.106 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -2269.945735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.945735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.120381 (E_RNA) where: Base-Base interactions energy: -1644.026 where: short stacking energy: -667.692 Base-Backbone interact. energy: -1.152 local terms energy: -645.942477 where: bonds (distance) C4'-P energy: -99.126 bonds (distance) P-C4' energy: -120.844 flat angles C4'-P-C4' energy: -143.680 flat angles P-C4'-P energy: -90.399 tors. eta vs tors. theta energy: -191.893 Dist. restrs. and SS energy: 21.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -2194.298773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.298773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.070960 (E_RNA) where: Base-Base interactions energy: -1555.812 where: short stacking energy: -645.858 Base-Backbone interact. energy: -2.002 local terms energy: -650.257337 where: bonds (distance) C4'-P energy: -108.872 bonds (distance) P-C4' energy: -137.925 flat angles C4'-P-C4' energy: -134.761 flat angles P-C4'-P energy: -85.773 tors. eta vs tors. theta energy: -182.926 Dist. restrs. and SS energy: 13.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -2110.285535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.285535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.865077 (E_RNA) where: Base-Base interactions energy: -1525.424 where: short stacking energy: -628.265 Base-Backbone interact. energy: 2.939 local terms energy: -598.379905 where: bonds (distance) C4'-P energy: -108.522 bonds (distance) P-C4' energy: -106.045 flat angles C4'-P-C4' energy: -120.880 flat angles P-C4'-P energy: -77.923 tors. eta vs tors. theta energy: -185.010 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: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2738.015681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.015681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.753512 (E_RNA) where: Base-Base interactions energy: -1935.147 where: short stacking energy: -821.014 Base-Backbone interact. energy: -1.511 local terms energy: -810.095306 where: bonds (distance) C4'-P energy: -151.320 bonds (distance) P-C4' energy: -151.691 flat angles C4'-P-C4' energy: -171.614 flat angles P-C4'-P energy: -103.046 tors. eta vs tors. theta energy: -232.424 Dist. restrs. and SS energy: 8.738 (S_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: 0.950000 Total energy: -2667.079767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.079767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.372141 (E_RNA) where: Base-Base interactions energy: -1900.471 where: short stacking energy: -821.235 Base-Backbone interact. energy: -3.982 local terms energy: -776.919351 where: bonds (distance) C4'-P energy: -144.469 bonds (distance) P-C4' energy: -115.584 flat angles C4'-P-C4' energy: -173.587 flat angles P-C4'-P energy: -113.360 tors. eta vs tors. theta energy: -229.920 Dist. restrs. and SS energy: 14.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2578.508394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.508394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.941523 (E_RNA) where: Base-Base interactions energy: -1835.358 where: short stacking energy: -774.226 Base-Backbone interact. energy: -0.352 local terms energy: -753.231922 where: bonds (distance) C4'-P energy: -121.525 bonds (distance) P-C4' energy: -135.104 flat angles C4'-P-C4' energy: -161.843 flat angles P-C4'-P energy: -106.510 tors. eta vs tors. theta energy: -228.250 Dist. restrs. and SS energy: 10.433 (S_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: 75 Temperature: 1.050000 Total energy: -2577.349082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.349082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.405717 (E_RNA) where: Base-Base interactions energy: -1848.550 where: short stacking energy: -780.626 Base-Backbone interact. energy: -3.869 local terms energy: -734.987608 where: bonds (distance) C4'-P energy: -118.753 bonds (distance) P-C4' energy: -124.169 flat angles C4'-P-C4' energy: -166.706 flat angles P-C4'-P energy: -94.630 tors. eta vs tors. theta energy: -230.730 Dist. restrs. and SS energy: 10.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -2492.178613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.178613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.116619 (E_RNA) where: Base-Base interactions energy: -1766.634 where: short stacking energy: -725.185 Base-Backbone interact. energy: -1.310 local terms energy: -732.173106 where: bonds (distance) C4'-P energy: -123.216 bonds (distance) P-C4' energy: -128.225 flat angles C4'-P-C4' energy: -157.215 flat angles P-C4'-P energy: -96.102 tors. eta vs tors. theta energy: -227.415 Dist. restrs. and SS energy: 7.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -2420.492928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.492928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.791090 (E_RNA) where: Base-Base interactions energy: -1745.309 where: short stacking energy: -708.159 Base-Backbone interact. energy: -2.373 local terms energy: -682.109418 where: bonds (distance) C4'-P energy: -106.328 bonds (distance) P-C4' energy: -111.225 flat angles C4'-P-C4' energy: -155.249 flat angles P-C4'-P energy: -91.777 tors. eta vs tors. theta energy: -217.530 Dist. restrs. and SS energy: 9.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -2378.770341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.770341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.372271 (E_RNA) where: Base-Base interactions energy: -1712.047 where: short stacking energy: -682.067 Base-Backbone interact. energy: -2.049 local terms energy: -669.276513 where: bonds (distance) C4'-P energy: -109.141 bonds (distance) P-C4' energy: -133.551 flat angles C4'-P-C4' energy: -138.108 flat angles P-C4'-P energy: -91.250 tors. eta vs tors. theta energy: -197.227 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -2275.903120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.903120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.543286 (E_RNA) where: Base-Base interactions energy: -1654.490 where: short stacking energy: -706.836 Base-Backbone interact. energy: 1.131 local terms energy: -644.185015 where: bonds (distance) C4'-P energy: -107.329 bonds (distance) P-C4' energy: -110.949 flat angles C4'-P-C4' energy: -125.237 flat angles P-C4'-P energy: -92.472 tors. eta vs tors. theta energy: -208.198 Dist. restrs. and SS energy: 21.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -2217.070843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.070843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.074713 (E_RNA) where: Base-Base interactions energy: -1609.429 where: short stacking energy: -653.226 Base-Backbone interact. energy: -2.281 local terms energy: -619.364785 where: bonds (distance) C4'-P energy: -102.765 bonds (distance) P-C4' energy: -114.397 flat angles C4'-P-C4' energy: -133.822 flat angles P-C4'-P energy: -73.844 tors. eta vs tors. theta energy: -194.536 Dist. restrs. and SS energy: 14.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -2124.989993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.989993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.199013 (E_RNA) where: Base-Base interactions energy: -1563.010 where: short stacking energy: -626.745 Base-Backbone interact. energy: 0.235 local terms energy: -577.424260 where: bonds (distance) C4'-P energy: -99.019 bonds (distance) P-C4' energy: -91.822 flat angles C4'-P-C4' energy: -135.681 flat angles P-C4'-P energy: -81.296 tors. eta vs tors. theta energy: -169.607 Dist. restrs. and SS energy: 15.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2743.898798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.898798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.735240 (E_RNA) where: Base-Base interactions energy: -1956.502 where: short stacking energy: -819.387 Base-Backbone interact. energy: -3.204 local terms energy: -793.029051 where: bonds (distance) C4'-P energy: -138.627 bonds (distance) P-C4' energy: -138.029 flat angles C4'-P-C4' energy: -169.703 flat angles P-C4'-P energy: -114.029 tors. eta vs tors. theta energy: -232.641 Dist. restrs. and SS energy: 8.836 (S_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: 0.950000 Total energy: -2656.026969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.026969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.443878 (E_RNA) where: Base-Base interactions energy: -1894.877 where: short stacking energy: -820.095 Base-Backbone interact. energy: -2.380 local terms energy: -774.186619 where: bonds (distance) C4'-P energy: -139.180 bonds (distance) P-C4' energy: -137.216 flat angles C4'-P-C4' energy: -156.507 flat angles P-C4'-P energy: -108.696 tors. eta vs tors. theta energy: -232.589 Dist. restrs. and SS energy: 15.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2633.800302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.800302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.665654 (E_RNA) where: Base-Base interactions energy: -1866.040 where: short stacking energy: -783.052 Base-Backbone interact. energy: 0.800 local terms energy: -781.425243 where: bonds (distance) C4'-P energy: -122.226 bonds (distance) P-C4' energy: -148.097 flat angles C4'-P-C4' energy: -166.659 flat angles P-C4'-P energy: -117.571 tors. eta vs tors. theta energy: -226.873 Dist. restrs. and SS energy: 12.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2530.813807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.813807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.607709 (E_RNA) where: Base-Base interactions energy: -1782.636 where: short stacking energy: -766.059 Base-Backbone interact. energy: -6.115 local terms energy: -751.856630 where: bonds (distance) C4'-P energy: -128.370 bonds (distance) P-C4' energy: -134.017 flat angles C4'-P-C4' energy: -167.404 flat angles P-C4'-P energy: -95.493 tors. eta vs tors. theta energy: -226.572 Dist. restrs. and SS energy: 9.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -2524.608502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.608502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.868938 (E_RNA) where: Base-Base interactions energy: -1804.539 where: short stacking energy: -751.717 Base-Backbone interact. energy: -0.675 local terms energy: -724.655520 where: bonds (distance) C4'-P energy: -117.573 bonds (distance) P-C4' energy: -142.960 flat angles C4'-P-C4' energy: -159.182 flat angles P-C4'-P energy: -88.096 tors. eta vs tors. theta energy: -216.845 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -2436.358241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.358241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.236269 (E_RNA) where: Base-Base interactions energy: -1740.378 where: short stacking energy: -731.363 Base-Backbone interact. energy: -2.474 local terms energy: -702.384257 where: bonds (distance) C4'-P energy: -112.878 bonds (distance) P-C4' energy: -115.581 flat angles C4'-P-C4' energy: -158.307 flat angles P-C4'-P energy: -105.566 tors. eta vs tors. theta energy: -210.053 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: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -2381.326353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.326353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.652628 (E_RNA) where: Base-Base interactions energy: -1739.788 where: short stacking energy: -712.112 Base-Backbone interact. energy: -2.739 local terms energy: -644.125645 where: bonds (distance) C4'-P energy: -101.856 bonds (distance) P-C4' energy: -110.269 flat angles C4'-P-C4' energy: -150.803 flat angles P-C4'-P energy: -79.401 tors. eta vs tors. theta energy: -201.795 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -2247.150912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.150912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.111418 (E_RNA) where: Base-Base interactions energy: -1628.037 where: short stacking energy: -665.990 Base-Backbone interact. energy: -0.658 local terms energy: -643.416207 where: bonds (distance) C4'-P energy: -108.754 bonds (distance) P-C4' energy: -127.295 flat angles C4'-P-C4' energy: -139.603 flat angles P-C4'-P energy: -84.833 tors. eta vs tors. theta energy: -182.930 Dist. restrs. and SS energy: 24.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -2266.489635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.489635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.409587 (E_RNA) where: Base-Base interactions energy: -1620.211 where: short stacking energy: -677.364 Base-Backbone interact. energy: -0.069 local terms energy: -657.129354 where: bonds (distance) C4'-P energy: -114.765 bonds (distance) P-C4' energy: -103.468 flat angles C4'-P-C4' energy: -145.034 flat angles P-C4'-P energy: -103.719 tors. eta vs tors. theta energy: -190.143 Dist. restrs. and SS energy: 10.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -2096.730825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.730825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.503830 (E_RNA) where: Base-Base interactions energy: -1506.778 where: short stacking energy: -614.361 Base-Backbone interact. energy: -0.535 local terms energy: -604.190548 where: bonds (distance) C4'-P energy: -90.753 bonds (distance) P-C4' energy: -119.686 flat angles C4'-P-C4' energy: -124.057 flat angles P-C4'-P energy: -77.412 tors. eta vs tors. theta energy: -192.282 Dist. restrs. and SS energy: 14.773 (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: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2680.245137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.245137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.965530 (E_RNA) where: Base-Base interactions energy: -1897.664 where: short stacking energy: -803.747 Base-Backbone interact. energy: 0.301 local terms energy: -792.602246 where: bonds (distance) C4'-P energy: -142.040 bonds (distance) P-C4' energy: -144.751 flat angles C4'-P-C4' energy: -165.347 flat angles P-C4'-P energy: -113.045 tors. eta vs tors. theta energy: -227.418 Dist. restrs. and SS energy: 9.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2677.196009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.196009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.465576 (E_RNA) where: Base-Base interactions energy: -1905.431 where: short stacking energy: -802.460 Base-Backbone interact. energy: -1.070 local terms energy: -778.965331 where: bonds (distance) C4'-P energy: -136.021 bonds (distance) P-C4' energy: -139.390 flat angles C4'-P-C4' energy: -160.516 flat angles P-C4'-P energy: -104.370 tors. eta vs tors. theta energy: -238.669 Dist. restrs. and SS energy: 8.270 (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: 77 Temperature: 1.000000 Total energy: -2574.258533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.258533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.305504 (E_RNA) where: Base-Base interactions energy: -1836.163 where: short stacking energy: -783.734 Base-Backbone interact. energy: -0.874 local terms energy: -751.268397 where: bonds (distance) C4'-P energy: -121.165 bonds (distance) P-C4' energy: -138.158 flat angles C4'-P-C4' energy: -150.449 flat angles P-C4'-P energy: -107.579 tors. eta vs tors. theta energy: -233.918 Dist. restrs. and SS energy: 14.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2539.974629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.974629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.774533 (E_RNA) where: Base-Base interactions energy: -1796.478 where: short stacking energy: -749.242 Base-Backbone interact. energy: -0.575 local terms energy: -751.721130 where: bonds (distance) C4'-P energy: -122.657 bonds (distance) P-C4' energy: -137.767 flat angles C4'-P-C4' energy: -154.377 flat angles P-C4'-P energy: -108.468 tors. eta vs tors. theta energy: -228.452 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -2511.995486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.995486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.221614 (E_RNA) where: Base-Base interactions energy: -1793.771 where: short stacking energy: -747.681 Base-Backbone interact. energy: -1.366 local terms energy: -721.084920 where: bonds (distance) C4'-P energy: -124.350 bonds (distance) P-C4' energy: -143.150 flat angles C4'-P-C4' energy: -145.922 flat angles P-C4'-P energy: -95.035 tors. eta vs tors. theta energy: -212.629 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -2459.093171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.093171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.063467 (E_RNA) where: Base-Base interactions energy: -1766.583 where: short stacking energy: -761.864 Base-Backbone interact. energy: -1.800 local terms energy: -700.680222 where: bonds (distance) C4'-P energy: -126.961 bonds (distance) P-C4' energy: -137.608 flat angles C4'-P-C4' energy: -148.091 flat angles P-C4'-P energy: -78.368 tors. eta vs tors. theta energy: -209.651 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -2328.834285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.834285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.223138 (E_RNA) where: Base-Base interactions energy: -1678.708 where: short stacking energy: -682.606 Base-Backbone interact. energy: -2.129 local terms energy: -652.385820 where: bonds (distance) C4'-P energy: -103.945 bonds (distance) P-C4' energy: -129.228 flat angles C4'-P-C4' energy: -135.520 flat angles P-C4'-P energy: -93.783 tors. eta vs tors. theta energy: -189.909 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: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -2247.612282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.612282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.362366 (E_RNA) where: Base-Base interactions energy: -1610.548 where: short stacking energy: -656.090 Base-Backbone interact. energy: -3.974 local terms energy: -646.840282 where: bonds (distance) C4'-P energy: -108.486 bonds (distance) P-C4' energy: -112.562 flat angles C4'-P-C4' energy: -140.298 flat angles P-C4'-P energy: -90.043 tors. eta vs tors. theta energy: -195.450 Dist. restrs. and SS energy: 13.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -2182.974690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.974690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.466150 (E_RNA) where: Base-Base interactions energy: -1588.637 where: short stacking energy: -650.267 Base-Backbone interact. energy: -2.688 local terms energy: -618.140830 where: bonds (distance) C4'-P energy: -105.496 bonds (distance) P-C4' energy: -100.526 flat angles C4'-P-C4' energy: -133.855 flat angles P-C4'-P energy: -93.343 tors. eta vs tors. theta energy: -184.920 Dist. restrs. and SS energy: 26.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -2104.211998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.211998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.513283 (E_RNA) where: Base-Base interactions energy: -1518.119 where: short stacking energy: -612.963 Base-Backbone interact. energy: -1.323 local terms energy: -592.071116 where: bonds (distance) C4'-P energy: -98.312 bonds (distance) P-C4' energy: -122.601 flat angles C4'-P-C4' energy: -119.612 flat angles P-C4'-P energy: -81.007 tors. eta vs tors. theta energy: -170.540 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2701.594511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.594511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.040576 (E_RNA) where: Base-Base interactions energy: -1911.957 where: short stacking energy: -821.892 Base-Backbone interact. energy: -3.418 local terms energy: -795.665043 where: bonds (distance) C4'-P energy: -125.153 bonds (distance) P-C4' energy: -160.927 flat angles C4'-P-C4' energy: -167.990 flat angles P-C4'-P energy: -117.307 tors. eta vs tors. theta energy: -224.288 Dist. restrs. and SS energy: 9.446 (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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2710.903771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.903771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.212259 (E_RNA) where: Base-Base interactions energy: -1927.121 where: short stacking energy: -821.711 Base-Backbone interact. energy: -0.689 local terms energy: -793.402055 where: bonds (distance) C4'-P energy: -145.991 bonds (distance) P-C4' energy: -126.457 flat angles C4'-P-C4' energy: -167.206 flat angles P-C4'-P energy: -116.709 tors. eta vs tors. theta energy: -237.039 Dist. restrs. and SS energy: 10.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2611.640400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.640400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.714566 (E_RNA) where: Base-Base interactions energy: -1866.584 where: short stacking energy: -777.926 Base-Backbone interact. energy: -2.409 local terms energy: -752.721630 where: bonds (distance) C4'-P energy: -127.321 bonds (distance) P-C4' energy: -133.315 flat angles C4'-P-C4' energy: -152.317 flat angles P-C4'-P energy: -105.843 tors. eta vs tors. theta energy: -233.925 Dist. restrs. and SS energy: 10.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2556.808261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.808261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.611692 (E_RNA) where: Base-Base interactions energy: -1814.452 where: short stacking energy: -773.862 Base-Backbone interact. energy: -2.116 local terms energy: -754.043510 where: bonds (distance) C4'-P energy: -136.236 bonds (distance) P-C4' energy: -129.285 flat angles C4'-P-C4' energy: -162.354 flat angles P-C4'-P energy: -111.807 tors. eta vs tors. theta energy: -214.361 Dist. restrs. and SS energy: 13.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -2507.926900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.926900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.906027 (E_RNA) where: Base-Base interactions energy: -1776.269 where: short stacking energy: -732.103 Base-Backbone interact. energy: -4.892 local terms energy: -731.745391 where: bonds (distance) C4'-P energy: -141.992 bonds (distance) P-C4' energy: -135.890 flat angles C4'-P-C4' energy: -142.493 flat angles P-C4'-P energy: -96.421 tors. eta vs tors. theta energy: -214.948 Dist. restrs. and SS energy: 4.979 (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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -2434.999796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.999796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.844414 (E_RNA) where: Base-Base interactions energy: -1756.815 where: short stacking energy: -747.143 Base-Backbone interact. energy: -0.416 local terms energy: -686.613343 where: bonds (distance) C4'-P energy: -97.504 bonds (distance) P-C4' energy: -127.267 flat angles C4'-P-C4' energy: -137.666 flat angles P-C4'-P energy: -106.358 tors. eta vs tors. theta energy: -217.817 Dist. restrs. and SS energy: 8.845 (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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -2427.743591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.743591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.078887 (E_RNA) where: Base-Base interactions energy: -1738.036 where: short stacking energy: -718.550 Base-Backbone interact. energy: -0.736 local terms energy: -693.306951 where: bonds (distance) C4'-P energy: -126.141 bonds (distance) P-C4' energy: -111.949 flat angles C4'-P-C4' energy: -154.108 flat angles P-C4'-P energy: -102.251 tors. eta vs tors. theta energy: -198.859 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -2262.788949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.788949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.514457 (E_RNA) where: Base-Base interactions energy: -1635.516 where: short stacking energy: -668.739 Base-Backbone interact. energy: 2.982 local terms energy: -646.981234 where: bonds (distance) C4'-P energy: -99.429 bonds (distance) P-C4' energy: -130.864 flat angles C4'-P-C4' energy: -141.549 flat angles P-C4'-P energy: -88.149 tors. eta vs tors. theta energy: -186.990 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: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -2216.034229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.034229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.958699 (E_RNA) where: Base-Base interactions energy: -1607.503 where: short stacking energy: -694.974 Base-Backbone interact. energy: -1.934 local terms energy: -630.521413 where: bonds (distance) C4'-P energy: -116.142 bonds (distance) P-C4' energy: -86.572 flat angles C4'-P-C4' energy: -135.974 flat angles P-C4'-P energy: -91.403 tors. eta vs tors. theta energy: -200.431 Dist. restrs. and SS energy: 23.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -2118.982947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.982947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.234019 (E_RNA) where: Base-Base interactions energy: -1509.567 where: short stacking energy: -633.052 Base-Backbone interact. energy: -2.535 local terms energy: -620.132035 where: bonds (distance) C4'-P energy: -107.846 bonds (distance) P-C4' energy: -114.269 flat angles C4'-P-C4' energy: -134.621 flat angles P-C4'-P energy: -76.261 tors. eta vs tors. theta energy: -187.135 Dist. restrs. and SS energy: 13.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2686.149482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.149482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.849387 (E_RNA) where: Base-Base interactions energy: -1928.515 where: short stacking energy: -803.279 Base-Backbone interact. energy: -1.750 local terms energy: -764.584305 where: bonds (distance) C4'-P energy: -138.971 bonds (distance) P-C4' energy: -141.011 flat angles C4'-P-C4' energy: -166.497 flat angles P-C4'-P energy: -97.262 tors. eta vs tors. theta energy: -220.843 Dist. restrs. and SS energy: 8.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2695.187054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.187054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.637173 (E_RNA) where: Base-Base interactions energy: -1957.069 where: short stacking energy: -806.896 Base-Backbone interact. energy: -2.951 local terms energy: -744.616678 where: bonds (distance) C4'-P energy: -123.380 bonds (distance) P-C4' energy: -135.887 flat angles C4'-P-C4' energy: -160.450 flat angles P-C4'-P energy: -99.624 tors. eta vs tors. theta energy: -225.276 Dist. restrs. and SS energy: 9.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2667.994184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.994184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.634405 (E_RNA) where: Base-Base interactions energy: -1876.784 where: short stacking energy: -799.694 Base-Backbone interact. energy: -2.998 local terms energy: -800.852522 where: bonds (distance) C4'-P energy: -139.995 bonds (distance) P-C4' energy: -140.360 flat angles C4'-P-C4' energy: -175.361 flat angles P-C4'-P energy: -113.745 tors. eta vs tors. theta energy: -231.391 Dist. restrs. and SS energy: 12.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2539.206921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.206921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.938111 (E_RNA) where: Base-Base interactions energy: -1806.797 where: short stacking energy: -773.149 Base-Backbone interact. energy: -0.462 local terms energy: -745.678756 where: bonds (distance) C4'-P energy: -128.608 bonds (distance) P-C4' energy: -123.365 flat angles C4'-P-C4' energy: -166.071 flat angles P-C4'-P energy: -96.618 tors. eta vs tors. theta energy: -231.017 Dist. restrs. and SS energy: 13.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -2492.498104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.498104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.225074 (E_RNA) where: Base-Base interactions energy: -1777.352 where: short stacking energy: -734.303 Base-Backbone interact. energy: -3.065 local terms energy: -715.807689 where: bonds (distance) C4'-P energy: -120.079 bonds (distance) P-C4' energy: -125.096 flat angles C4'-P-C4' energy: -163.941 flat angles P-C4'-P energy: -96.231 tors. eta vs tors. theta energy: -210.461 Dist. restrs. and SS energy: 3.727 (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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -2448.383180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.383180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.082966 (E_RNA) where: Base-Base interactions energy: -1768.606 where: short stacking energy: -728.235 Base-Backbone interact. energy: 0.516 local terms energy: -688.992564 where: bonds (distance) C4'-P energy: -137.798 bonds (distance) P-C4' energy: -122.862 flat angles C4'-P-C4' energy: -133.126 flat angles P-C4'-P energy: -90.276 tors. eta vs tors. theta energy: -204.930 Dist. restrs. and SS energy: 8.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -2379.837007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.837007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.963702 (E_RNA) where: Base-Base interactions energy: -1728.946 where: short stacking energy: -708.325 Base-Backbone interact. energy: 5.622 local terms energy: -664.639361 where: bonds (distance) C4'-P energy: -101.740 bonds (distance) P-C4' energy: -133.863 flat angles C4'-P-C4' energy: -131.109 flat angles P-C4'-P energy: -109.503 tors. eta vs tors. theta energy: -188.425 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -2285.051991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.051991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.979048 (E_RNA) where: Base-Base interactions energy: -1628.039 where: short stacking energy: -662.766 Base-Backbone interact. energy: -0.749 local terms energy: -674.190730 where: bonds (distance) C4'-P energy: -122.648 bonds (distance) P-C4' energy: -115.285 flat angles C4'-P-C4' energy: -131.915 flat angles P-C4'-P energy: -100.680 tors. eta vs tors. theta energy: -203.663 Dist. restrs. and SS energy: 17.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -2207.781928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.781928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.128278 (E_RNA) where: Base-Base interactions energy: -1596.913 where: short stacking energy: -667.538 Base-Backbone interact. energy: 11.612 local terms energy: -646.827328 where: bonds (distance) C4'-P energy: -113.130 bonds (distance) P-C4' energy: -112.913 flat angles C4'-P-C4' energy: -140.020 flat angles P-C4'-P energy: -82.210 tors. eta vs tors. theta energy: -198.554 Dist. restrs. and SS energy: 24.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -2155.997532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.997532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.246854 (E_RNA) where: Base-Base interactions energy: -1531.620 where: short stacking energy: -645.098 Base-Backbone interact. energy: -3.344 local terms energy: -637.282561 where: bonds (distance) C4'-P energy: -129.371 bonds (distance) P-C4' energy: -114.008 flat angles C4'-P-C4' energy: -140.872 flat angles P-C4'-P energy: -69.768 tors. eta vs tors. theta energy: -183.263 Dist. restrs. and SS energy: 16.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2718.309989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.309989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.049433 (E_RNA) where: Base-Base interactions energy: -1914.123 where: short stacking energy: -840.631 Base-Backbone interact. energy: -4.110 local terms energy: -811.816008 where: bonds (distance) C4'-P energy: -132.364 bonds (distance) P-C4' energy: -142.778 flat angles C4'-P-C4' energy: -172.758 flat angles P-C4'-P energy: -119.147 tors. eta vs tors. theta energy: -244.769 Dist. restrs. and SS energy: 11.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2702.701202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.701202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.875698 (E_RNA) where: Base-Base interactions energy: -1918.514 where: short stacking energy: -790.424 Base-Backbone interact. energy: -2.830 local terms energy: -789.530828 where: bonds (distance) C4'-P energy: -141.475 bonds (distance) P-C4' energy: -146.264 flat angles C4'-P-C4' energy: -167.535 flat angles P-C4'-P energy: -105.716 tors. eta vs tors. theta energy: -228.540 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2652.220715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.220715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.797265 (E_RNA) where: Base-Base interactions energy: -1876.889 where: short stacking energy: -796.370 Base-Backbone interact. energy: -3.025 local terms energy: -779.882721 where: bonds (distance) C4'-P energy: -133.358 bonds (distance) P-C4' energy: -135.788 flat angles C4'-P-C4' energy: -169.312 flat angles P-C4'-P energy: -106.175 tors. eta vs tors. theta energy: -235.250 Dist. restrs. and SS energy: 7.577 (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: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2552.895388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.895388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.264649 (E_RNA) where: Base-Base interactions energy: -1809.939 where: short stacking energy: -793.487 Base-Backbone interact. energy: -0.984 local terms energy: -755.341658 where: bonds (distance) C4'-P energy: -135.048 bonds (distance) P-C4' energy: -140.658 flat angles C4'-P-C4' energy: -156.664 flat angles P-C4'-P energy: -99.778 tors. eta vs tors. theta energy: -223.194 Dist. restrs. and SS energy: 13.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -2488.892113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.892113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.547272 (E_RNA) where: Base-Base interactions energy: -1791.707 where: short stacking energy: -735.225 Base-Backbone interact. energy: -0.283 local terms energy: -701.557697 where: bonds (distance) C4'-P energy: -115.627 bonds (distance) P-C4' energy: -128.533 flat angles C4'-P-C4' energy: -150.703 flat angles P-C4'-P energy: -98.555 tors. eta vs tors. theta energy: -208.140 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -2411.464106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.464106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.767378 (E_RNA) where: Base-Base interactions energy: -1725.154 where: short stacking energy: -735.224 Base-Backbone interact. energy: 1.512 local terms energy: -697.124747 where: bonds (distance) C4'-P energy: -124.276 bonds (distance) P-C4' energy: -130.885 flat angles C4'-P-C4' energy: -149.349 flat angles P-C4'-P energy: -87.054 tors. eta vs tors. theta energy: -205.560 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: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -2375.408595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.408595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.817493 (E_RNA) where: Base-Base interactions energy: -1744.653 where: short stacking energy: -701.103 Base-Backbone interact. energy: -3.834 local terms energy: -630.330690 where: bonds (distance) C4'-P energy: -122.853 bonds (distance) P-C4' energy: -99.719 flat angles C4'-P-C4' energy: -138.352 flat angles P-C4'-P energy: -85.236 tors. eta vs tors. theta energy: -184.171 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -2290.832985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.832985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.782249 (E_RNA) where: Base-Base interactions energy: -1621.809 where: short stacking energy: -683.132 Base-Backbone interact. energy: 1.511 local terms energy: -688.484464 where: bonds (distance) C4'-P energy: -118.943 bonds (distance) P-C4' energy: -126.295 flat angles C4'-P-C4' energy: -146.105 flat angles P-C4'-P energy: -86.385 tors. eta vs tors. theta energy: -210.756 Dist. restrs. and SS energy: 17.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -2198.574314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.574314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.136776 (E_RNA) where: Base-Base interactions energy: -1600.260 where: short stacking energy: -683.117 Base-Backbone interact. energy: -1.529 local terms energy: -619.347448 where: bonds (distance) C4'-P energy: -104.468 bonds (distance) P-C4' energy: -97.308 flat angles C4'-P-C4' energy: -132.249 flat angles P-C4'-P energy: -86.786 tors. eta vs tors. theta energy: -198.536 Dist. restrs. and SS energy: 22.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -2131.055370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.055370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.316194 (E_RNA) where: Base-Base interactions energy: -1576.868 where: short stacking energy: -656.024 Base-Backbone interact. energy: -2.543 local terms energy: -568.904637 where: bonds (distance) C4'-P energy: -94.459 bonds (distance) P-C4' energy: -108.779 flat angles C4'-P-C4' energy: -112.514 flat angles P-C4'-P energy: -71.831 tors. eta vs tors. theta energy: -181.322 Dist. restrs. and SS energy: 17.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2726.948333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.948333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.438345 (E_RNA) where: Base-Base interactions energy: -1948.659 where: short stacking energy: -828.475 Base-Backbone interact. energy: -2.668 local terms energy: -786.111056 where: bonds (distance) C4'-P energy: -123.800 bonds (distance) P-C4' energy: -142.582 flat angles C4'-P-C4' energy: -168.754 flat angles P-C4'-P energy: -113.946 tors. eta vs tors. theta energy: -237.029 Dist. restrs. and SS energy: 10.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2707.401645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.401645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.128315 (E_RNA) where: Base-Base interactions energy: -1923.354 where: short stacking energy: -825.380 Base-Backbone interact. energy: 0.960 local terms energy: -795.735152 where: bonds (distance) C4'-P energy: -135.988 bonds (distance) P-C4' energy: -139.145 flat angles C4'-P-C4' energy: -166.986 flat angles P-C4'-P energy: -116.789 tors. eta vs tors. theta energy: -236.827 Dist. restrs. and SS energy: 10.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2643.855051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.855051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.251018 (E_RNA) where: Base-Base interactions energy: -1868.419 where: short stacking energy: -805.147 Base-Backbone interact. energy: -3.654 local terms energy: -780.177654 where: bonds (distance) C4'-P energy: -127.109 bonds (distance) P-C4' energy: -134.245 flat angles C4'-P-C4' energy: -167.981 flat angles P-C4'-P energy: -111.711 tors. eta vs tors. theta energy: -239.133 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: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2570.411004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.411004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.428421 (E_RNA) where: Base-Base interactions energy: -1800.654 where: short stacking energy: -762.973 Base-Backbone interact. energy: -5.097 local terms energy: -767.677086 where: bonds (distance) C4'-P energy: -139.397 bonds (distance) P-C4' energy: -138.549 flat angles C4'-P-C4' energy: -156.355 flat angles P-C4'-P energy: -99.388 tors. eta vs tors. theta energy: -233.989 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -2464.701455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.701455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.691243 (E_RNA) where: Base-Base interactions energy: -1750.281 where: short stacking energy: -733.539 Base-Backbone interact. energy: -1.694 local terms energy: -726.716776 where: bonds (distance) C4'-P energy: -118.719 bonds (distance) P-C4' energy: -139.658 flat angles C4'-P-C4' energy: -149.112 flat angles P-C4'-P energy: -106.795 tors. eta vs tors. theta energy: -212.432 Dist. restrs. and SS energy: 13.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -2420.133156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.133156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.642138 (E_RNA) where: Base-Base interactions energy: -1725.869 where: short stacking energy: -714.397 Base-Backbone interact. energy: 2.815 local terms energy: -708.587961 where: bonds (distance) C4'-P energy: -125.967 bonds (distance) P-C4' energy: -122.152 flat angles C4'-P-C4' energy: -156.263 flat angles P-C4'-P energy: -96.556 tors. eta vs tors. theta energy: -207.650 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: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -2357.868297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.868297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.109001 (E_RNA) where: Base-Base interactions energy: -1709.075 where: short stacking energy: -681.417 Base-Backbone interact. energy: -2.588 local terms energy: -651.446422 where: bonds (distance) C4'-P energy: -116.808 bonds (distance) P-C4' energy: -113.768 flat angles C4'-P-C4' energy: -129.116 flat angles P-C4'-P energy: -91.754 tors. eta vs tors. theta energy: -200.000 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -2249.777843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.777843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.680308 (E_RNA) where: Base-Base interactions energy: -1640.315 where: short stacking energy: -676.077 Base-Backbone interact. energy: -1.286 local terms energy: -619.079290 where: bonds (distance) C4'-P energy: -105.653 bonds (distance) P-C4' energy: -80.817 flat angles C4'-P-C4' energy: -131.590 flat angles P-C4'-P energy: -104.385 tors. eta vs tors. theta energy: -196.635 Dist. restrs. and SS energy: 10.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -2247.507071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.507071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.220650 (E_RNA) where: Base-Base interactions energy: -1629.417 where: short stacking energy: -666.536 Base-Backbone interact. energy: -1.981 local terms energy: -642.823293 where: bonds (distance) C4'-P energy: -125.230 bonds (distance) P-C4' energy: -98.678 flat angles C4'-P-C4' energy: -133.140 flat angles P-C4'-P energy: -82.444 tors. eta vs tors. theta energy: -203.332 Dist. restrs. and SS energy: 26.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -2120.436952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.436952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.632020 (E_RNA) where: Base-Base interactions energy: -1549.464 where: short stacking energy: -602.451 Base-Backbone interact. energy: -2.007 local terms energy: -581.161156 where: bonds (distance) C4'-P energy: -100.089 bonds (distance) P-C4' energy: -107.962 flat angles C4'-P-C4' energy: -114.887 flat angles P-C4'-P energy: -79.921 tors. eta vs tors. theta energy: -178.302 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: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2726.557166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.557166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.570536 (E_RNA) where: Base-Base interactions energy: -1933.054 where: short stacking energy: -808.510 Base-Backbone interact. energy: -0.968 local terms energy: -802.548433 where: bonds (distance) C4'-P energy: -147.404 bonds (distance) P-C4' energy: -151.380 flat angles C4'-P-C4' energy: -158.127 flat angles P-C4'-P energy: -110.999 tors. eta vs tors. theta energy: -234.639 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: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2704.696702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.696702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.609506 (E_RNA) where: Base-Base interactions energy: -1911.773 where: short stacking energy: -804.460 Base-Backbone interact. energy: -1.586 local terms energy: -799.250628 where: bonds (distance) C4'-P energy: -139.187 bonds (distance) P-C4' energy: -145.226 flat angles C4'-P-C4' energy: -164.363 flat angles P-C4'-P energy: -114.236 tors. eta vs tors. theta energy: -236.238 Dist. restrs. and SS energy: 7.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2629.180738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.180738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.949270 (E_RNA) where: Base-Base interactions energy: -1856.370 where: short stacking energy: -767.934 Base-Backbone interact. energy: -2.510 local terms energy: -781.069291 where: bonds (distance) C4'-P energy: -133.884 bonds (distance) P-C4' energy: -143.295 flat angles C4'-P-C4' energy: -167.179 flat angles P-C4'-P energy: -105.586 tors. eta vs tors. theta energy: -231.126 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: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2558.204622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.204622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.997783 (E_RNA) where: Base-Base interactions energy: -1842.356 where: short stacking energy: -767.085 Base-Backbone interact. energy: -0.888 local terms energy: -720.753942 where: bonds (distance) C4'-P energy: -124.039 bonds (distance) P-C4' energy: -125.438 flat angles C4'-P-C4' energy: -153.890 flat angles P-C4'-P energy: -97.583 tors. eta vs tors. theta energy: -219.805 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -2497.156695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.156695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.524866 (E_RNA) where: Base-Base interactions energy: -1789.987 where: short stacking energy: -746.393 Base-Backbone interact. energy: 1.586 local terms energy: -722.124198 where: bonds (distance) C4'-P energy: -126.044 bonds (distance) P-C4' energy: -128.842 flat angles C4'-P-C4' energy: -149.507 flat angles P-C4'-P energy: -100.511 tors. eta vs tors. theta energy: -217.221 Dist. restrs. and SS energy: 13.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -2486.820985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.820985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.289804 (E_RNA) where: Base-Base interactions energy: -1769.893 where: short stacking energy: -744.237 Base-Backbone interact. energy: -3.202 local terms energy: -726.195346 where: bonds (distance) C4'-P energy: -133.218 bonds (distance) P-C4' energy: -119.359 flat angles C4'-P-C4' energy: -154.017 flat angles P-C4'-P energy: -97.819 tors. eta vs tors. theta energy: -221.783 Dist. restrs. and SS energy: 12.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -2345.664942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.664942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.033472 (E_RNA) where: Base-Base interactions energy: -1649.358 where: short stacking energy: -679.275 Base-Backbone interact. energy: -3.388 local terms energy: -698.286854 where: bonds (distance) C4'-P energy: -110.097 bonds (distance) P-C4' energy: -121.643 flat angles C4'-P-C4' energy: -156.537 flat angles P-C4'-P energy: -103.771 tors. eta vs tors. theta energy: -206.238 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -2276.416178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.416178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.073843 (E_RNA) where: Base-Base interactions energy: -1642.503 where: short stacking energy: -665.901 Base-Backbone interact. energy: -2.113 local terms energy: -640.457358 where: bonds (distance) C4'-P energy: -101.191 bonds (distance) P-C4' energy: -107.952 flat angles C4'-P-C4' energy: -137.352 flat angles P-C4'-P energy: -92.541 tors. eta vs tors. theta energy: -201.421 Dist. restrs. and SS energy: 8.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -2182.811598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.811598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.453868 (E_RNA) where: Base-Base interactions energy: -1600.159 where: short stacking energy: -643.430 Base-Backbone interact. energy: -1.977 local terms energy: -604.317870 where: bonds (distance) C4'-P energy: -106.726 bonds (distance) P-C4' energy: -110.029 flat angles C4'-P-C4' energy: -126.277 flat angles P-C4'-P energy: -71.042 tors. eta vs tors. theta energy: -190.244 Dist. restrs. and SS energy: 23.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -2119.188576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.188576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.744489 (E_RNA) where: Base-Base interactions energy: -1535.557 where: short stacking energy: -630.455 Base-Backbone interact. energy: -0.031 local terms energy: -598.156720 where: bonds (distance) C4'-P energy: -97.217 bonds (distance) P-C4' energy: -107.672 flat angles C4'-P-C4' energy: -132.673 flat angles P-C4'-P energy: -85.325 tors. eta vs tors. theta energy: -175.269 Dist. restrs. and SS energy: 14.556 (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: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2726.012398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.012398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.513726 (E_RNA) where: Base-Base interactions energy: -1896.689 where: short stacking energy: -803.286 Base-Backbone interact. energy: -2.201 local terms energy: -836.623686 where: bonds (distance) C4'-P energy: -147.436 bonds (distance) P-C4' energy: -164.393 flat angles C4'-P-C4' energy: -175.540 flat angles P-C4'-P energy: -106.716 tors. eta vs tors. theta energy: -242.539 Dist. restrs. and SS energy: 9.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2736.012029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.012029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.651457 (E_RNA) where: Base-Base interactions energy: -1961.221 where: short stacking energy: -821.612 Base-Backbone interact. energy: 0.611 local terms energy: -785.042055 where: bonds (distance) C4'-P energy: -146.276 bonds (distance) P-C4' energy: -130.470 flat angles C4'-P-C4' energy: -166.254 flat angles P-C4'-P energy: -102.711 tors. eta vs tors. theta energy: -239.331 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: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2641.811325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.811325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.110538 (E_RNA) where: Base-Base interactions energy: -1876.926 where: short stacking energy: -788.564 Base-Backbone interact. energy: 1.590 local terms energy: -773.774946 where: bonds (distance) C4'-P energy: -133.296 bonds (distance) P-C4' energy: -128.362 flat angles C4'-P-C4' energy: -167.872 flat angles P-C4'-P energy: -112.093 tors. eta vs tors. theta energy: -232.153 Dist. restrs. and SS energy: 7.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2601.064321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.064321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.764467 (E_RNA) where: Base-Base interactions energy: -1881.010 where: short stacking energy: -785.794 Base-Backbone interact. energy: -0.929 local terms energy: -723.825402 where: bonds (distance) C4'-P energy: -119.236 bonds (distance) P-C4' energy: -133.290 flat angles C4'-P-C4' energy: -150.779 flat angles P-C4'-P energy: -90.867 tors. eta vs tors. theta energy: -229.653 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -2492.942628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.942628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.625762 (E_RNA) where: Base-Base interactions energy: -1799.566 where: short stacking energy: -753.568 Base-Backbone interact. energy: 2.679 local terms energy: -707.739526 where: bonds (distance) C4'-P energy: -110.674 bonds (distance) P-C4' energy: -130.554 flat angles C4'-P-C4' energy: -144.522 flat angles P-C4'-P energy: -103.356 tors. eta vs tors. theta energy: -218.633 Dist. restrs. and SS energy: 11.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -2453.454594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.454594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.109245 (E_RNA) where: Base-Base interactions energy: -1743.914 where: short stacking energy: -740.035 Base-Backbone interact. energy: -2.703 local terms energy: -717.492126 where: bonds (distance) C4'-P energy: -120.486 bonds (distance) P-C4' energy: -127.312 flat angles C4'-P-C4' energy: -160.483 flat angles P-C4'-P energy: -96.600 tors. eta vs tors. theta energy: -212.611 Dist. restrs. and SS energy: 10.655 (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: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -2363.482209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.482209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.948385 (E_RNA) where: Base-Base interactions energy: -1681.076 where: short stacking energy: -691.414 Base-Backbone interact. energy: -4.094 local terms energy: -683.777886 where: bonds (distance) C4'-P energy: -126.313 bonds (distance) P-C4' energy: -119.114 flat angles C4'-P-C4' energy: -149.234 flat angles P-C4'-P energy: -94.496 tors. eta vs tors. theta energy: -194.621 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -2253.853743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.853743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.014322 (E_RNA) where: Base-Base interactions energy: -1597.258 where: short stacking energy: -654.027 Base-Backbone interact. energy: -2.430 local terms energy: -666.327189 where: bonds (distance) C4'-P energy: -123.331 bonds (distance) P-C4' energy: -123.480 flat angles C4'-P-C4' energy: -150.602 flat angles P-C4'-P energy: -94.491 tors. eta vs tors. theta energy: -174.424 Dist. restrs. and SS energy: 12.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -2157.646138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.646138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.260345 (E_RNA) where: Base-Base interactions energy: -1588.714 where: short stacking energy: -661.755 Base-Backbone interact. energy: 0.908 local terms energy: -593.454670 where: bonds (distance) C4'-P energy: -111.024 bonds (distance) P-C4' energy: -90.796 flat angles C4'-P-C4' energy: -131.639 flat angles P-C4'-P energy: -70.585 tors. eta vs tors. theta energy: -189.410 Dist. restrs. and SS energy: 23.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -2177.079441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.079441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.014023 (E_RNA) where: Base-Base interactions energy: -1548.124 where: short stacking energy: -646.683 Base-Backbone interact. energy: 4.063 local terms energy: -642.952760 where: bonds (distance) C4'-P energy: -92.574 bonds (distance) P-C4' energy: -126.918 flat angles C4'-P-C4' energy: -131.780 flat angles P-C4'-P energy: -104.538 tors. eta vs tors. theta energy: -187.143 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2708.556200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.556200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.317806 (E_RNA) where: Base-Base interactions energy: -1944.993 where: short stacking energy: -798.154 Base-Backbone interact. energy: -4.500 local terms energy: -768.825185 where: bonds (distance) C4'-P energy: -135.252 bonds (distance) P-C4' energy: -131.447 flat angles C4'-P-C4' energy: -166.356 flat angles P-C4'-P energy: -101.252 tors. eta vs tors. theta energy: -234.519 Dist. restrs. and SS energy: 9.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2705.587802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.587802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.542673 (E_RNA) where: Base-Base interactions energy: -1924.152 where: short stacking energy: -838.940 Base-Backbone interact. energy: -2.071 local terms energy: -792.320539 where: bonds (distance) C4'-P energy: -133.882 bonds (distance) P-C4' energy: -132.599 flat angles C4'-P-C4' energy: -165.457 flat angles P-C4'-P energy: -111.509 tors. eta vs tors. theta energy: -248.874 Dist. restrs. and SS energy: 12.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2634.743767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.743767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.205456 (E_RNA) where: Base-Base interactions energy: -1870.848 where: short stacking energy: -793.222 Base-Backbone interact. energy: -2.769 local terms energy: -767.588894 where: bonds (distance) C4'-P energy: -126.404 bonds (distance) P-C4' energy: -138.994 flat angles C4'-P-C4' energy: -158.198 flat angles P-C4'-P energy: -102.001 tors. eta vs tors. theta energy: -241.992 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2617.835533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.835533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.924016 (E_RNA) where: Base-Base interactions energy: -1873.310 where: short stacking energy: -776.933 Base-Backbone interact. energy: -0.910 local terms energy: -746.703743 where: bonds (distance) C4'-P energy: -127.788 bonds (distance) P-C4' energy: -123.135 flat angles C4'-P-C4' energy: -155.978 flat angles P-C4'-P energy: -114.410 tors. eta vs tors. theta energy: -225.392 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -2467.290686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.290686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.574588 (E_RNA) where: Base-Base interactions energy: -1745.911 where: short stacking energy: -752.314 Base-Backbone interact. energy: -1.412 local terms energy: -732.252481 where: bonds (distance) C4'-P energy: -131.881 bonds (distance) P-C4' energy: -138.580 flat angles C4'-P-C4' energy: -152.712 flat angles P-C4'-P energy: -103.671 tors. eta vs tors. theta energy: -205.409 Dist. restrs. and SS energy: 12.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -2443.380137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.380137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.397436 (E_RNA) where: Base-Base interactions energy: -1724.424 where: short stacking energy: -731.327 Base-Backbone interact. energy: -3.298 local terms energy: -723.675348 where: bonds (distance) C4'-P energy: -112.178 bonds (distance) P-C4' energy: -142.233 flat angles C4'-P-C4' energy: -142.814 flat angles P-C4'-P energy: -98.850 tors. eta vs tors. theta energy: -227.600 Dist. restrs. and SS energy: 8.017 (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: 84 Temperature: 1.200000 Total energy: -2368.455742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.455742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.634279 (E_RNA) where: Base-Base interactions energy: -1690.715 where: short stacking energy: -683.714 Base-Backbone interact. energy: -1.977 local terms energy: -679.943125 where: bonds (distance) C4'-P energy: -123.377 bonds (distance) P-C4' energy: -117.824 flat angles C4'-P-C4' energy: -146.232 flat angles P-C4'-P energy: -91.253 tors. eta vs tors. theta energy: -201.257 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -2290.052873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.052873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.247736 (E_RNA) where: Base-Base interactions energy: -1653.718 where: short stacking energy: -685.866 Base-Backbone interact. energy: -3.353 local terms energy: -643.176812 where: bonds (distance) C4'-P energy: -102.239 bonds (distance) P-C4' energy: -111.688 flat angles C4'-P-C4' energy: -143.783 flat angles P-C4'-P energy: -85.888 tors. eta vs tors. theta energy: -199.578 Dist. restrs. and SS energy: 10.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -2158.495417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.495417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.452630 (E_RNA) where: Base-Base interactions energy: -1565.815 where: short stacking energy: -634.983 Base-Backbone interact. energy: 0.442 local terms energy: -609.079805 where: bonds (distance) C4'-P energy: -107.427 bonds (distance) P-C4' energy: -106.015 flat angles C4'-P-C4' energy: -137.252 flat angles P-C4'-P energy: -84.225 tors. eta vs tors. theta energy: -174.161 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: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -2217.981100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.981100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.300422 (E_RNA) where: Base-Base interactions energy: -1580.128 where: short stacking energy: -647.590 Base-Backbone interact. energy: -1.810 local terms energy: -648.362684 where: bonds (distance) C4'-P energy: -124.829 bonds (distance) P-C4' energy: -97.441 flat angles C4'-P-C4' energy: -142.573 flat angles P-C4'-P energy: -88.972 tors. eta vs tors. theta energy: -194.548 Dist. restrs. and SS energy: 12.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2722.634007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.634007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.478548 (E_RNA) where: Base-Base interactions energy: -1950.804 where: short stacking energy: -835.258 Base-Backbone interact. energy: -2.404 local terms energy: -777.270046 where: bonds (distance) C4'-P energy: -140.168 bonds (distance) P-C4' energy: -129.205 flat angles C4'-P-C4' energy: -161.889 flat angles P-C4'-P energy: -106.386 tors. eta vs tors. theta energy: -239.622 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2704.516147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.516147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.114316 (E_RNA) where: Base-Base interactions energy: -1938.251 where: short stacking energy: -825.642 Base-Backbone interact. energy: -2.420 local terms energy: -775.443113 where: bonds (distance) C4'-P energy: -136.589 bonds (distance) P-C4' energy: -132.669 flat angles C4'-P-C4' energy: -166.073 flat angles P-C4'-P energy: -99.683 tors. eta vs tors. theta energy: -240.429 Dist. restrs. and SS energy: 11.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2639.354703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.354703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.368182 (E_RNA) where: Base-Base interactions energy: -1883.556 where: short stacking energy: -813.137 Base-Backbone interact. energy: -2.212 local terms energy: -761.600894 where: bonds (distance) C4'-P energy: -130.918 bonds (distance) P-C4' energy: -112.521 flat angles C4'-P-C4' energy: -170.852 flat angles P-C4'-P energy: -109.801 tors. eta vs tors. theta energy: -237.509 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2596.304651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.304651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.528292 (E_RNA) where: Base-Base interactions energy: -1858.121 where: short stacking energy: -789.017 Base-Backbone interact. energy: -2.283 local terms energy: -739.123951 where: bonds (distance) C4'-P energy: -129.720 bonds (distance) P-C4' energy: -119.906 flat angles C4'-P-C4' energy: -165.435 flat angles P-C4'-P energy: -103.044 tors. eta vs tors. theta energy: -221.019 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -2493.259138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.259138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.318897 (E_RNA) where: Base-Base interactions energy: -1804.020 where: short stacking energy: -746.645 Base-Backbone interact. energy: -3.166 local terms energy: -699.133265 where: bonds (distance) C4'-P energy: -119.735 bonds (distance) P-C4' energy: -117.510 flat angles C4'-P-C4' energy: -150.892 flat angles P-C4'-P energy: -96.868 tors. eta vs tors. theta energy: -214.128 Dist. restrs. and SS energy: 13.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -2481.460180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.460180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.096358 (E_RNA) where: Base-Base interactions energy: -1755.873 where: short stacking energy: -754.192 Base-Backbone interact. energy: -2.096 local terms energy: -731.127578 where: bonds (distance) C4'-P energy: -124.922 bonds (distance) P-C4' energy: -126.254 flat angles C4'-P-C4' energy: -160.207 flat angles P-C4'-P energy: -99.969 tors. eta vs tors. theta energy: -219.776 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -2361.694927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.694927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.935424 (E_RNA) where: Base-Base interactions energy: -1711.632 where: short stacking energy: -701.392 Base-Backbone interact. energy: -2.134 local terms energy: -653.168954 where: bonds (distance) C4'-P energy: -104.172 bonds (distance) P-C4' energy: -118.862 flat angles C4'-P-C4' energy: -144.144 flat angles P-C4'-P energy: -91.469 tors. eta vs tors. theta energy: -194.522 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -2281.915151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.915151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.844304 (E_RNA) where: Base-Base interactions energy: -1646.696 where: short stacking energy: -681.050 Base-Backbone interact. energy: -2.046 local terms energy: -643.101855 where: bonds (distance) C4'-P energy: -108.212 bonds (distance) P-C4' energy: -115.799 flat angles C4'-P-C4' energy: -130.626 flat angles P-C4'-P energy: -94.908 tors. eta vs tors. theta energy: -193.557 Dist. restrs. and SS energy: 9.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -2152.609806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.609806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.581930 (E_RNA) where: Base-Base interactions energy: -1552.829 where: short stacking energy: -637.119 Base-Backbone interact. energy: 0.226 local terms energy: -617.979122 where: bonds (distance) C4'-P energy: -112.913 bonds (distance) P-C4' energy: -121.387 flat angles C4'-P-C4' energy: -126.878 flat angles P-C4'-P energy: -80.708 tors. eta vs tors. theta energy: -176.093 Dist. restrs. and SS energy: 17.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -2142.907496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.907496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.687273 (E_RNA) where: Base-Base interactions energy: -1555.842 where: short stacking energy: -642.354 Base-Backbone interact. energy: -0.373 local terms energy: -600.472493 where: bonds (distance) C4'-P energy: -105.112 bonds (distance) P-C4' energy: -108.578 flat angles C4'-P-C4' energy: -132.585 flat angles P-C4'-P energy: -70.352 tors. eta vs tors. theta energy: -183.846 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: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2717.898099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.898099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.211333 (E_RNA) where: Base-Base interactions energy: -1937.195 where: short stacking energy: -824.398 Base-Backbone interact. energy: -1.609 local terms energy: -789.406496 where: bonds (distance) C4'-P energy: -132.474 bonds (distance) P-C4' energy: -140.300 flat angles C4'-P-C4' energy: -159.360 flat angles P-C4'-P energy: -120.067 tors. eta vs tors. theta energy: -237.205 Dist. restrs. and SS energy: 10.313 (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: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2708.411175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.411175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.293348 (E_RNA) where: Base-Base interactions energy: -1894.377 where: short stacking energy: -823.233 Base-Backbone interact. energy: -1.334 local terms energy: -821.581581 where: bonds (distance) C4'-P energy: -147.208 bonds (distance) P-C4' energy: -151.747 flat angles C4'-P-C4' energy: -172.965 flat angles P-C4'-P energy: -106.673 tors. eta vs tors. theta energy: -242.989 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: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2665.693165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.693165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.133683 (E_RNA) where: Base-Base interactions energy: -1897.147 where: short stacking energy: -782.707 Base-Backbone interact. energy: -3.671 local terms energy: -767.316135 where: bonds (distance) C4'-P energy: -128.417 bonds (distance) P-C4' energy: -142.981 flat angles C4'-P-C4' energy: -155.720 flat angles P-C4'-P energy: -105.590 tors. eta vs tors. theta energy: -234.607 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2590.014751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.014751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.668022 (E_RNA) where: Base-Base interactions energy: -1837.275 where: short stacking energy: -760.960 Base-Backbone interact. energy: 0.694 local terms energy: -761.087549 where: bonds (distance) C4'-P energy: -126.895 bonds (distance) P-C4' energy: -135.311 flat angles C4'-P-C4' energy: -150.291 flat angles P-C4'-P energy: -118.591 tors. eta vs tors. theta energy: -229.999 Dist. restrs. and SS energy: 7.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -2474.726774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.726774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.161485 (E_RNA) where: Base-Base interactions energy: -1793.381 where: short stacking energy: -748.135 Base-Backbone interact. energy: -0.012 local terms energy: -695.768448 where: bonds (distance) C4'-P energy: -108.591 bonds (distance) P-C4' energy: -122.899 flat angles C4'-P-C4' energy: -159.233 flat angles P-C4'-P energy: -95.098 tors. eta vs tors. theta energy: -209.947 Dist. restrs. and SS energy: 14.435 (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: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -2455.435736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.435736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.400652 (E_RNA) where: Base-Base interactions energy: -1732.650 where: short stacking energy: -717.228 Base-Backbone interact. energy: 0.355 local terms energy: -731.105710 where: bonds (distance) C4'-P energy: -135.794 bonds (distance) P-C4' energy: -127.405 flat angles C4'-P-C4' energy: -148.690 flat angles P-C4'-P energy: -103.471 tors. eta vs tors. theta energy: -215.746 Dist. restrs. and SS energy: 7.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -2381.359178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.359178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.386300 (E_RNA) where: Base-Base interactions energy: -1764.945 where: short stacking energy: -718.883 Base-Backbone interact. energy: -0.783 local terms energy: -618.658103 where: bonds (distance) C4'-P energy: -83.578 bonds (distance) P-C4' energy: -118.285 flat angles C4'-P-C4' energy: -128.974 flat angles P-C4'-P energy: -86.249 tors. eta vs tors. theta energy: -201.571 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -2295.863080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.863080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.432256 (E_RNA) where: Base-Base interactions energy: -1670.585 where: short stacking energy: -666.119 Base-Backbone interact. energy: 1.031 local terms energy: -636.878440 where: bonds (distance) C4'-P energy: -109.514 bonds (distance) P-C4' energy: -114.009 flat angles C4'-P-C4' energy: -135.619 flat angles P-C4'-P energy: -87.217 tors. eta vs tors. theta energy: -190.520 Dist. restrs. and SS energy: 10.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -2154.079635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.079635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.746157 (E_RNA) where: Base-Base interactions energy: -1581.668 where: short stacking energy: -625.346 Base-Backbone interact. energy: -1.946 local terms energy: -588.132627 where: bonds (distance) C4'-P energy: -105.324 bonds (distance) P-C4' energy: -102.304 flat angles C4'-P-C4' energy: -130.865 flat angles P-C4'-P energy: -74.684 tors. eta vs tors. theta energy: -174.955 Dist. restrs. and SS energy: 17.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -2109.040875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.040875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.961409 (E_RNA) where: Base-Base interactions energy: -1505.635 where: short stacking energy: -614.975 Base-Backbone interact. energy: -0.941 local terms energy: -612.385541 where: bonds (distance) C4'-P energy: -109.783 bonds (distance) P-C4' energy: -104.862 flat angles C4'-P-C4' energy: -131.002 flat angles P-C4'-P energy: -90.854 tors. eta vs tors. theta energy: -175.886 Dist. restrs. and SS energy: 9.921 (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: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2736.897289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.897289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.646337 (E_RNA) where: Base-Base interactions energy: -1932.994 where: short stacking energy: -808.755 Base-Backbone interact. energy: -2.546 local terms energy: -810.106195 where: bonds (distance) C4'-P energy: -152.909 bonds (distance) P-C4' energy: -147.473 flat angles C4'-P-C4' energy: -156.370 flat angles P-C4'-P energy: -117.489 tors. eta vs tors. theta energy: -235.866 Dist. restrs. and SS energy: 8.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2719.452120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.452120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.325925 (E_RNA) where: Base-Base interactions energy: -1912.057 where: short stacking energy: -813.236 Base-Backbone interact. energy: -1.724 local terms energy: -813.545074 where: bonds (distance) C4'-P energy: -137.293 bonds (distance) P-C4' energy: -148.701 flat angles C4'-P-C4' energy: -168.902 flat angles P-C4'-P energy: -118.050 tors. eta vs tors. theta energy: -240.600 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2627.799268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.799268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.029475 (E_RNA) where: Base-Base interactions energy: -1884.221 where: short stacking energy: -785.766 Base-Backbone interact. energy: -0.398 local terms energy: -746.410531 where: bonds (distance) C4'-P energy: -116.261 bonds (distance) P-C4' energy: -138.203 flat angles C4'-P-C4' energy: -162.080 flat angles P-C4'-P energy: -95.799 tors. eta vs tors. theta energy: -234.067 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2531.382974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.382974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.914756 (E_RNA) where: Base-Base interactions energy: -1825.874 where: short stacking energy: -744.442 Base-Backbone interact. energy: -2.440 local terms energy: -719.600990 where: bonds (distance) C4'-P energy: -132.867 bonds (distance) P-C4' energy: -106.153 flat angles C4'-P-C4' energy: -158.309 flat angles P-C4'-P energy: -103.338 tors. eta vs tors. theta energy: -218.935 Dist. restrs. and SS energy: 16.532 (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: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -2539.885067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.885067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.559706 (E_RNA) where: Base-Base interactions energy: -1843.059 where: short stacking energy: -795.246 Base-Backbone interact. energy: -1.823 local terms energy: -702.677418 where: bonds (distance) C4'-P energy: -127.288 bonds (distance) P-C4' energy: -118.106 flat angles C4'-P-C4' energy: -146.767 flat angles P-C4'-P energy: -79.016 tors. eta vs tors. theta energy: -231.501 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -2496.620136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.620136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.720637 (E_RNA) where: Base-Base interactions energy: -1802.535 where: short stacking energy: -754.643 Base-Backbone interact. energy: -3.446 local terms energy: -699.739489 where: bonds (distance) C4'-P energy: -111.367 bonds (distance) P-C4' energy: -102.804 flat angles C4'-P-C4' energy: -160.061 flat angles P-C4'-P energy: -93.851 tors. eta vs tors. theta energy: -231.656 Dist. restrs. and SS energy: 9.101 (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: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -2391.815238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.815238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.130637 (E_RNA) where: Base-Base interactions energy: -1712.733 where: short stacking energy: -705.849 Base-Backbone interact. energy: -2.674 local terms energy: -679.723990 where: bonds (distance) C4'-P energy: -123.882 bonds (distance) P-C4' energy: -123.817 flat angles C4'-P-C4' energy: -148.401 flat angles P-C4'-P energy: -83.399 tors. eta vs tors. theta energy: -200.225 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -2306.991333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.991333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.849259 (E_RNA) where: Base-Base interactions energy: -1665.779 where: short stacking energy: -677.357 Base-Backbone interact. energy: -0.696 local terms energy: -648.374607 where: bonds (distance) C4'-P energy: -107.039 bonds (distance) P-C4' energy: -114.828 flat angles C4'-P-C4' energy: -136.046 flat angles P-C4'-P energy: -90.368 tors. eta vs tors. theta energy: -200.094 Dist. restrs. and SS energy: 7.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -2130.753670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.753670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.257261 (E_RNA) where: Base-Base interactions energy: -1518.548 where: short stacking energy: -634.468 Base-Backbone interact. energy: -2.415 local terms energy: -628.294263 where: bonds (distance) C4'-P energy: -106.121 bonds (distance) P-C4' energy: -121.839 flat angles C4'-P-C4' energy: -140.744 flat angles P-C4'-P energy: -81.808 tors. eta vs tors. theta energy: -177.783 Dist. restrs. and SS energy: 18.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -2103.031536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.031536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.891941 (E_RNA) where: Base-Base interactions energy: -1526.791 where: short stacking energy: -638.996 Base-Backbone interact. energy: 0.233 local terms energy: -591.333983 where: bonds (distance) C4'-P energy: -104.401 bonds (distance) P-C4' energy: -109.502 flat angles C4'-P-C4' energy: -119.793 flat angles P-C4'-P energy: -78.883 tors. eta vs tors. theta energy: -178.755 Dist. restrs. and SS energy: 14.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2775.513649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.513649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.421863 (E_RNA) where: Base-Base interactions energy: -1974.784 where: short stacking energy: -852.915 Base-Backbone interact. energy: 4.678 local terms energy: -813.316564 where: bonds (distance) C4'-P energy: -139.129 bonds (distance) P-C4' energy: -142.820 flat angles C4'-P-C4' energy: -177.211 flat angles P-C4'-P energy: -108.849 tors. eta vs tors. theta energy: -245.307 Dist. restrs. and SS energy: 7.908 (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: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2703.161030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.161030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.527315 (E_RNA) where: Base-Base interactions energy: -1915.266 where: short stacking energy: -808.855 Base-Backbone interact. energy: -2.769 local terms energy: -795.491718 where: bonds (distance) C4'-P energy: -142.133 bonds (distance) P-C4' energy: -137.923 flat angles C4'-P-C4' energy: -158.810 flat angles P-C4'-P energy: -118.429 tors. eta vs tors. theta energy: -238.196 Dist. restrs. and SS energy: 10.366 (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: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2634.114196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.114196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.893644 (E_RNA) where: Base-Base interactions energy: -1861.808 where: short stacking energy: -783.838 Base-Backbone interact. energy: -2.697 local terms energy: -773.388382 where: bonds (distance) C4'-P energy: -142.546 bonds (distance) P-C4' energy: -125.069 flat angles C4'-P-C4' energy: -163.028 flat angles P-C4'-P energy: -109.267 tors. eta vs tors. theta energy: -233.479 Dist. restrs. and SS energy: 3.779 (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: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2556.919765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.919765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.707323 (E_RNA) where: Base-Base interactions energy: -1830.722 where: short stacking energy: -751.101 Base-Backbone interact. energy: -1.789 local terms energy: -738.196654 where: bonds (distance) C4'-P energy: -132.511 bonds (distance) P-C4' energy: -138.604 flat angles C4'-P-C4' energy: -155.459 flat angles P-C4'-P energy: -97.606 tors. eta vs tors. theta energy: -214.016 Dist. restrs. and SS energy: 13.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -2522.743411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.743411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.153934 (E_RNA) where: Base-Base interactions energy: -1789.858 where: short stacking energy: -747.017 Base-Backbone interact. energy: -0.252 local terms energy: -740.043924 where: bonds (distance) C4'-P energy: -123.970 bonds (distance) P-C4' energy: -134.284 flat angles C4'-P-C4' energy: -157.938 flat angles P-C4'-P energy: -105.300 tors. eta vs tors. theta energy: -218.553 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: 88 Temperature: 1.150000 Total energy: -2462.640250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.640250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.403965 (E_RNA) where: Base-Base interactions energy: -1784.015 where: short stacking energy: -745.535 Base-Backbone interact. energy: -0.196 local terms energy: -688.193144 where: bonds (distance) C4'-P energy: -114.101 bonds (distance) P-C4' energy: -121.725 flat angles C4'-P-C4' energy: -139.842 flat angles P-C4'-P energy: -103.810 tors. eta vs tors. theta energy: -208.714 Dist. restrs. and SS energy: 9.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -2343.294818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.294818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.913423 (E_RNA) where: Base-Base interactions energy: -1677.005 where: short stacking energy: -702.552 Base-Backbone interact. energy: -0.708 local terms energy: -677.200249 where: bonds (distance) C4'-P energy: -109.560 bonds (distance) P-C4' energy: -131.833 flat angles C4'-P-C4' energy: -140.544 flat angles P-C4'-P energy: -90.769 tors. eta vs tors. theta energy: -204.495 Dist. restrs. and SS energy: 11.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -2274.265823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.265823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.890838 (E_RNA) where: Base-Base interactions energy: -1627.758 where: short stacking energy: -656.603 Base-Backbone interact. energy: -2.503 local terms energy: -649.629568 where: bonds (distance) C4'-P energy: -110.910 bonds (distance) P-C4' energy: -120.748 flat angles C4'-P-C4' energy: -137.274 flat angles P-C4'-P energy: -96.663 tors. eta vs tors. theta energy: -184.034 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -2178.601652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.601652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.695929 (E_RNA) where: Base-Base interactions energy: -1603.893 where: short stacking energy: -646.284 Base-Backbone interact. energy: 4.599 local terms energy: -590.401462 where: bonds (distance) C4'-P energy: -96.273 bonds (distance) P-C4' energy: -110.486 flat angles C4'-P-C4' energy: -136.171 flat angles P-C4'-P energy: -74.874 tors. eta vs tors. theta energy: -172.597 Dist. restrs. and SS energy: 11.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -2055.749982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.749982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.921679 (E_RNA) where: Base-Base interactions energy: -1520.801 where: short stacking energy: -626.013 Base-Backbone interact. energy: 1.148 local terms energy: -553.268767 where: bonds (distance) C4'-P energy: -97.828 bonds (distance) P-C4' energy: -80.724 flat angles C4'-P-C4' energy: -113.712 flat angles P-C4'-P energy: -79.097 tors. eta vs tors. theta energy: -181.908 Dist. restrs. and SS energy: 17.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2770.805096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.805096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.226987 (E_RNA) where: Base-Base interactions energy: -1959.903 where: short stacking energy: -826.458 Base-Backbone interact. energy: -0.784 local terms energy: -817.540299 where: bonds (distance) C4'-P energy: -144.932 bonds (distance) P-C4' energy: -145.898 flat angles C4'-P-C4' energy: -155.834 flat angles P-C4'-P energy: -126.447 tors. eta vs tors. theta energy: -244.429 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2684.965651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.965651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.418525 (E_RNA) where: Base-Base interactions energy: -1874.855 where: short stacking energy: -767.623 Base-Backbone interact. energy: -2.304 local terms energy: -816.259468 where: bonds (distance) C4'-P energy: -146.515 bonds (distance) P-C4' energy: -154.755 flat angles C4'-P-C4' energy: -166.379 flat angles P-C4'-P energy: -112.515 tors. eta vs tors. theta energy: -236.095 Dist. restrs. and SS energy: 8.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2665.023799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.023799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.853521 (E_RNA) where: Base-Base interactions energy: -1870.932 where: short stacking energy: -788.001 Base-Backbone interact. energy: -3.422 local terms energy: -792.499059 where: bonds (distance) C4'-P energy: -139.776 bonds (distance) P-C4' energy: -146.462 flat angles C4'-P-C4' energy: -166.266 flat angles P-C4'-P energy: -112.024 tors. eta vs tors. theta energy: -227.970 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2554.390919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.390919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.047073 (E_RNA) where: Base-Base interactions energy: -1819.678 where: short stacking energy: -771.359 Base-Backbone interact. energy: -2.096 local terms energy: -749.273516 where: bonds (distance) C4'-P energy: -120.565 bonds (distance) P-C4' energy: -123.164 flat angles C4'-P-C4' energy: -161.097 flat angles P-C4'-P energy: -118.200 tors. eta vs tors. theta energy: -226.247 Dist. restrs. and SS energy: 16.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -2528.123527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.123527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.834858 (E_RNA) where: Base-Base interactions energy: -1805.723 where: short stacking energy: -739.819 Base-Backbone interact. energy: -2.600 local terms energy: -729.512043 where: bonds (distance) C4'-P energy: -122.424 bonds (distance) P-C4' energy: -124.387 flat angles C4'-P-C4' energy: -152.446 flat angles P-C4'-P energy: -101.339 tors. eta vs tors. theta energy: -228.916 Dist. restrs. and SS energy: 9.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -2470.595426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.595426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.318729 (E_RNA) where: Base-Base interactions energy: -1742.210 where: short stacking energy: -748.569 Base-Backbone interact. energy: -3.079 local terms energy: -737.029515 where: bonds (distance) C4'-P energy: -114.185 bonds (distance) P-C4' energy: -133.320 flat angles C4'-P-C4' energy: -162.370 flat angles P-C4'-P energy: -104.646 tors. eta vs tors. theta energy: -222.509 Dist. restrs. and SS energy: 11.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -2358.365941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.365941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.830439 (E_RNA) where: Base-Base interactions energy: -1706.602 where: short stacking energy: -708.837 Base-Backbone interact. energy: -0.231 local terms energy: -655.996990 where: bonds (distance) C4'-P energy: -116.972 bonds (distance) P-C4' energy: -92.402 flat angles C4'-P-C4' energy: -162.443 flat angles P-C4'-P energy: -81.494 tors. eta vs tors. theta energy: -202.687 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: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -2326.614498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.614498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.090837 (E_RNA) where: Base-Base interactions energy: -1683.754 where: short stacking energy: -698.894 Base-Backbone interact. energy: 3.814 local terms energy: -655.150842 where: bonds (distance) C4'-P energy: -117.279 bonds (distance) P-C4' energy: -118.371 flat angles C4'-P-C4' energy: -151.557 flat angles P-C4'-P energy: -71.595 tors. eta vs tors. theta energy: -196.349 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -2286.995428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.995428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.276685 (E_RNA) where: Base-Base interactions energy: -1652.668 where: short stacking energy: -681.296 Base-Backbone interact. energy: -2.547 local terms energy: -644.061619 where: bonds (distance) C4'-P energy: -110.267 bonds (distance) P-C4' energy: -87.332 flat angles C4'-P-C4' energy: -142.071 flat angles P-C4'-P energy: -107.207 tors. eta vs tors. theta energy: -197.184 Dist. restrs. and SS energy: 12.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -2086.972151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.972151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.112901 (E_RNA) where: Base-Base interactions energy: -1538.466 where: short stacking energy: -643.283 Base-Backbone interact. energy: 2.961 local terms energy: -570.608300 where: bonds (distance) C4'-P energy: -116.683 bonds (distance) P-C4' energy: -94.663 flat angles C4'-P-C4' energy: -141.882 flat angles P-C4'-P energy: -55.999 tors. eta vs tors. theta energy: -161.382 Dist. restrs. and SS energy: 19.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2749.260251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.260251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.129177 (E_RNA) where: Base-Base interactions energy: -1937.364 where: short stacking energy: -823.261 Base-Backbone interact. energy: -1.954 local terms energy: -818.811196 where: bonds (distance) C4'-P energy: -155.575 bonds (distance) P-C4' energy: -136.785 flat angles C4'-P-C4' energy: -165.770 flat angles P-C4'-P energy: -124.422 tors. eta vs tors. theta energy: -236.259 Dist. restrs. and SS energy: 8.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2694.360789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.360789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.095472 (E_RNA) where: Base-Base interactions energy: -1935.747 where: short stacking energy: -818.922 Base-Backbone interact. energy: -3.034 local terms energy: -764.313963 where: bonds (distance) C4'-P energy: -116.362 bonds (distance) P-C4' energy: -132.667 flat angles C4'-P-C4' energy: -168.712 flat angles P-C4'-P energy: -113.523 tors. eta vs tors. theta energy: -233.049 Dist. restrs. and SS energy: 8.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2639.211459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.211459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.453327 (E_RNA) where: Base-Base interactions energy: -1868.104 where: short stacking energy: -805.029 Base-Backbone interact. energy: -3.736 local terms energy: -770.613615 where: bonds (distance) C4'-P energy: -132.731 bonds (distance) P-C4' energy: -131.769 flat angles C4'-P-C4' energy: -163.368 flat angles P-C4'-P energy: -111.474 tors. eta vs tors. theta energy: -231.273 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2545.451840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.451840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.738637 (E_RNA) where: Base-Base interactions energy: -1792.888 where: short stacking energy: -791.100 Base-Backbone interact. energy: -1.969 local terms energy: -766.881673 where: bonds (distance) C4'-P energy: -132.222 bonds (distance) P-C4' energy: -132.913 flat angles C4'-P-C4' energy: -161.790 flat angles P-C4'-P energy: -104.547 tors. eta vs tors. theta energy: -235.410 Dist. restrs. and SS energy: 16.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -2534.639302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.639302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.131390 (E_RNA) where: Base-Base interactions energy: -1820.483 where: short stacking energy: -779.536 Base-Backbone interact. energy: -1.390 local terms energy: -721.259082 where: bonds (distance) C4'-P energy: -94.981 bonds (distance) P-C4' energy: -133.058 flat angles C4'-P-C4' energy: -166.202 flat angles P-C4'-P energy: -94.487 tors. eta vs tors. theta energy: -232.531 Dist. restrs. and SS energy: 8.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -2456.696092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.696092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.246495 (E_RNA) where: Base-Base interactions energy: -1736.393 where: short stacking energy: -717.756 Base-Backbone interact. energy: 0.364 local terms energy: -729.217705 where: bonds (distance) C4'-P energy: -130.812 bonds (distance) P-C4' energy: -129.199 flat angles C4'-P-C4' energy: -151.980 flat angles P-C4'-P energy: -99.706 tors. eta vs tors. theta energy: -217.521 Dist. restrs. and SS energy: 8.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -2397.524488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.524488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.343412 (E_RNA) where: Base-Base interactions energy: -1708.274 where: short stacking energy: -728.020 Base-Backbone interact. energy: -1.126 local terms energy: -692.942781 where: bonds (distance) C4'-P energy: -122.232 bonds (distance) P-C4' energy: -127.340 flat angles C4'-P-C4' energy: -148.682 flat angles P-C4'-P energy: -95.466 tors. eta vs tors. theta energy: -199.223 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -2343.357668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.357668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.592919 (E_RNA) where: Base-Base interactions energy: -1678.681 where: short stacking energy: -693.927 Base-Backbone interact. energy: -1.546 local terms energy: -667.366042 where: bonds (distance) C4'-P energy: -132.939 bonds (distance) P-C4' energy: -114.452 flat angles C4'-P-C4' energy: -132.268 flat angles P-C4'-P energy: -87.758 tors. eta vs tors. theta energy: -199.949 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -2206.908304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.908304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.793676 (E_RNA) where: Base-Base interactions energy: -1583.604 where: short stacking energy: -651.714 Base-Backbone interact. energy: -1.084 local terms energy: -631.106011 where: bonds (distance) C4'-P energy: -120.035 bonds (distance) P-C4' energy: -98.299 flat angles C4'-P-C4' energy: -137.203 flat angles P-C4'-P energy: -90.445 tors. eta vs tors. theta energy: -185.124 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -2028.659792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.659792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.847815 (E_RNA) where: Base-Base interactions energy: -1449.996 where: short stacking energy: -603.328 Base-Backbone interact. energy: -3.030 local terms energy: -604.822001 where: bonds (distance) C4'-P energy: -107.210 bonds (distance) P-C4' energy: -116.137 flat angles C4'-P-C4' energy: -125.443 flat angles P-C4'-P energy: -78.383 tors. eta vs tors. theta energy: -177.649 Dist. restrs. and SS energy: 29.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2760.492565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.492565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.960488 (E_RNA) where: Base-Base interactions energy: -1957.683 where: short stacking energy: -837.345 Base-Backbone interact. energy: -1.005 local terms energy: -812.272315 where: bonds (distance) C4'-P energy: -148.843 bonds (distance) P-C4' energy: -136.882 flat angles C4'-P-C4' energy: -173.980 flat angles P-C4'-P energy: -111.866 tors. eta vs tors. theta energy: -240.701 Dist. restrs. and SS energy: 10.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2676.387985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.387985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.995666 (E_RNA) where: Base-Base interactions energy: -1906.248 where: short stacking energy: -792.633 Base-Backbone interact. energy: -2.912 local terms energy: -777.835301 where: bonds (distance) C4'-P energy: -134.604 bonds (distance) P-C4' energy: -138.385 flat angles C4'-P-C4' energy: -164.118 flat angles P-C4'-P energy: -106.231 tors. eta vs tors. theta energy: -234.496 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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2654.137416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.137416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.635547 (E_RNA) where: Base-Base interactions energy: -1901.649 where: short stacking energy: -813.946 Base-Backbone interact. energy: -3.132 local terms energy: -752.854331 where: bonds (distance) C4'-P energy: -137.427 bonds (distance) P-C4' energy: -117.778 flat angles C4'-P-C4' energy: -168.180 flat angles P-C4'-P energy: -99.110 tors. eta vs tors. theta energy: -230.359 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2536.789603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.789603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.748594 (E_RNA) where: Base-Base interactions energy: -1811.248 where: short stacking energy: -757.707 Base-Backbone interact. energy: -0.243 local terms energy: -737.257600 where: bonds (distance) C4'-P energy: -125.594 bonds (distance) P-C4' energy: -128.402 flat angles C4'-P-C4' energy: -151.376 flat angles P-C4'-P energy: -112.403 tors. eta vs tors. theta energy: -219.482 Dist. restrs. and SS energy: 11.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2545.675367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.675367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.748316 (E_RNA) where: Base-Base interactions energy: -1800.013 where: short stacking energy: -756.097 Base-Backbone interact. energy: -1.779 local terms energy: -753.956105 where: bonds (distance) C4'-P energy: -116.101 bonds (distance) P-C4' energy: -143.394 flat angles C4'-P-C4' energy: -153.836 flat angles P-C4'-P energy: -97.766 tors. eta vs tors. theta energy: -242.859 Dist. restrs. and SS energy: 10.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -2477.924582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.924582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.005560 (E_RNA) where: Base-Base interactions energy: -1762.797 where: short stacking energy: -739.214 Base-Backbone interact. energy: -2.348 local terms energy: -721.859906 where: bonds (distance) C4'-P energy: -130.720 bonds (distance) P-C4' energy: -139.133 flat angles C4'-P-C4' energy: -143.303 flat angles P-C4'-P energy: -94.879 tors. eta vs tors. theta energy: -213.826 Dist. restrs. and SS energy: 9.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -2411.963439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.963439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.611275 (E_RNA) where: Base-Base interactions energy: -1732.511 where: short stacking energy: -702.176 Base-Backbone interact. energy: -1.204 local terms energy: -681.895945 where: bonds (distance) C4'-P energy: -107.003 bonds (distance) P-C4' energy: -128.203 flat angles C4'-P-C4' energy: -151.350 flat angles P-C4'-P energy: -95.005 tors. eta vs tors. theta energy: -200.335 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -2315.529344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.529344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.559285 (E_RNA) where: Base-Base interactions energy: -1639.240 where: short stacking energy: -671.929 Base-Backbone interact. energy: -4.227 local terms energy: -676.092423 where: bonds (distance) C4'-P energy: -136.613 bonds (distance) P-C4' energy: -116.435 flat angles C4'-P-C4' energy: -137.821 flat angles P-C4'-P energy: -90.848 tors. eta vs tors. theta energy: -194.375 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -2143.836919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.836919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.121302 (E_RNA) where: Base-Base interactions energy: -1561.897 where: short stacking energy: -624.426 Base-Backbone interact. energy: -2.803 local terms energy: -591.421385 where: bonds (distance) C4'-P energy: -100.811 bonds (distance) P-C4' energy: -102.610 flat angles C4'-P-C4' energy: -135.019 flat angles P-C4'-P energy: -71.417 tors. eta vs tors. theta energy: -181.565 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: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -2050.415333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.415333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.554377 (E_RNA) where: Base-Base interactions energy: -1505.902 where: short stacking energy: -624.978 Base-Backbone interact. energy: -2.029 local terms energy: -571.622793 where: bonds (distance) C4'-P energy: -101.378 bonds (distance) P-C4' energy: -97.035 flat angles C4'-P-C4' energy: -125.690 flat angles P-C4'-P energy: -64.078 tors. eta vs tors. theta energy: -183.442 Dist. restrs. and SS energy: 29.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2769.842791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.842791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.875605 (E_RNA) where: Base-Base interactions energy: -1955.807 where: short stacking energy: -839.295 Base-Backbone interact. energy: -0.360 local terms energy: -821.708213 where: bonds (distance) C4'-P energy: -160.148 bonds (distance) P-C4' energy: -144.105 flat angles C4'-P-C4' energy: -162.755 flat angles P-C4'-P energy: -116.107 tors. eta vs tors. theta energy: -238.593 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2673.858546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.858546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.951427 (E_RNA) where: Base-Base interactions energy: -1898.691 where: short stacking energy: -784.669 Base-Backbone interact. energy: -3.194 local terms energy: -781.066084 where: bonds (distance) C4'-P energy: -152.069 bonds (distance) P-C4' energy: -130.292 flat angles C4'-P-C4' energy: -159.193 flat angles P-C4'-P energy: -110.489 tors. eta vs tors. theta energy: -229.022 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: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2645.697700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.697700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.499633 (E_RNA) where: Base-Base interactions energy: -1873.943 where: short stacking energy: -791.259 Base-Backbone interact. energy: -5.548 local terms energy: -768.008357 where: bonds (distance) C4'-P energy: -144.562 bonds (distance) P-C4' energy: -139.087 flat angles C4'-P-C4' energy: -146.562 flat angles P-C4'-P energy: -111.781 tors. eta vs tors. theta energy: -226.016 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2524.711821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.711821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.610809 (E_RNA) where: Base-Base interactions energy: -1817.379 where: short stacking energy: -759.307 Base-Backbone interact. energy: -3.182 local terms energy: -718.049779 where: bonds (distance) C4'-P energy: -119.162 bonds (distance) P-C4' energy: -134.147 flat angles C4'-P-C4' energy: -150.443 flat angles P-C4'-P energy: -100.167 tors. eta vs tors. theta energy: -214.131 Dist. restrs. and SS energy: 13.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -2527.672039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.672039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.362287 (E_RNA) where: Base-Base interactions energy: -1815.326 where: short stacking energy: -754.355 Base-Backbone interact. energy: -3.477 local terms energy: -719.558962 where: bonds (distance) C4'-P energy: -123.515 bonds (distance) P-C4' energy: -116.597 flat angles C4'-P-C4' energy: -155.788 flat angles P-C4'-P energy: -99.683 tors. eta vs tors. theta energy: -223.976 Dist. restrs. and SS energy: 10.690 (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: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -2436.395178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.395178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.867383 (E_RNA) where: Base-Base interactions energy: -1766.111 where: short stacking energy: -708.284 Base-Backbone interact. energy: -3.530 local terms energy: -677.226484 where: bonds (distance) C4'-P energy: -130.459 bonds (distance) P-C4' energy: -90.919 flat angles C4'-P-C4' energy: -141.041 flat angles P-C4'-P energy: -97.956 tors. eta vs tors. theta energy: -216.851 Dist. restrs. and SS energy: 10.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -2390.552731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.552731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.711853 (E_RNA) where: Base-Base interactions energy: -1704.814 where: short stacking energy: -697.198 Base-Backbone interact. energy: 2.617 local terms energy: -695.514857 where: bonds (distance) C4'-P energy: -125.569 bonds (distance) P-C4' energy: -128.610 flat angles C4'-P-C4' energy: -139.668 flat angles P-C4'-P energy: -93.456 tors. eta vs tors. theta energy: -208.211 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: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -2340.686129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.686129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.200860 (E_RNA) where: Base-Base interactions energy: -1674.402 where: short stacking energy: -677.460 Base-Backbone interact. energy: 3.959 local terms energy: -676.757855 where: bonds (distance) C4'-P energy: -106.365 bonds (distance) P-C4' energy: -133.571 flat angles C4'-P-C4' energy: -151.731 flat angles P-C4'-P energy: -95.877 tors. eta vs tors. theta energy: -189.213 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: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -2123.430433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.430433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.162926 (E_RNA) where: Base-Base interactions energy: -1552.833 where: short stacking energy: -666.032 Base-Backbone interact. energy: -2.945 local terms energy: -588.385204 where: bonds (distance) C4'-P energy: -96.068 bonds (distance) P-C4' energy: -93.138 flat angles C4'-P-C4' energy: -134.690 flat angles P-C4'-P energy: -82.544 tors. eta vs tors. theta energy: -181.945 Dist. restrs. and SS energy: 20.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -2146.574351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.574351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.357228 (E_RNA) where: Base-Base interactions energy: -1562.929 where: short stacking energy: -645.401 Base-Backbone interact. energy: -1.225 local terms energy: -599.203633 where: bonds (distance) C4'-P energy: -100.600 bonds (distance) P-C4' energy: -105.350 flat angles C4'-P-C4' energy: -124.750 flat angles P-C4'-P energy: -83.893 tors. eta vs tors. theta energy: -184.610 Dist. restrs. and SS energy: 16.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2778.391743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.391743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.712597 (E_RNA) where: Base-Base interactions energy: -1970.912 where: short stacking energy: -849.816 Base-Backbone interact. energy: -1.164 local terms energy: -815.637398 where: bonds (distance) C4'-P energy: -140.248 bonds (distance) P-C4' energy: -135.149 flat angles C4'-P-C4' energy: -167.197 flat angles P-C4'-P energy: -122.629 tors. eta vs tors. theta energy: -250.415 Dist. restrs. and SS energy: 9.321 (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: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2688.438971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.438971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.772357 (E_RNA) where: Base-Base interactions energy: -1903.573 where: short stacking energy: -809.668 Base-Backbone interact. energy: -0.742 local terms energy: -793.457957 where: bonds (distance) C4'-P energy: -127.986 bonds (distance) P-C4' energy: -129.784 flat angles C4'-P-C4' energy: -180.639 flat angles P-C4'-P energy: -124.286 tors. eta vs tors. theta energy: -230.763 Dist. restrs. and SS energy: 9.333 (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: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2625.939485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.939485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.040036 (E_RNA) where: Base-Base interactions energy: -1881.745 where: short stacking energy: -810.796 Base-Backbone interact. energy: -1.382 local terms energy: -747.913671 where: bonds (distance) C4'-P energy: -128.382 bonds (distance) P-C4' energy: -130.823 flat angles C4'-P-C4' energy: -165.373 flat angles P-C4'-P energy: -93.396 tors. eta vs tors. theta energy: -229.940 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2593.310721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.310721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.211124 (E_RNA) where: Base-Base interactions energy: -1864.846 where: short stacking energy: -793.040 Base-Backbone interact. energy: -1.949 local terms energy: -736.416744 where: bonds (distance) C4'-P energy: -107.113 bonds (distance) P-C4' energy: -123.439 flat angles C4'-P-C4' energy: -164.527 flat angles P-C4'-P energy: -110.377 tors. eta vs tors. theta energy: -230.961 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -2507.075318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.075318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.446952 (E_RNA) where: Base-Base interactions energy: -1789.134 where: short stacking energy: -759.288 Base-Backbone interact. energy: -0.994 local terms energy: -730.319574 where: bonds (distance) C4'-P energy: -129.850 bonds (distance) P-C4' energy: -123.671 flat angles C4'-P-C4' energy: -160.108 flat angles P-C4'-P energy: -99.909 tors. eta vs tors. theta energy: -216.782 Dist. restrs. and SS energy: 13.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -2437.637903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.637903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.042301 (E_RNA) where: Base-Base interactions energy: -1712.479 where: short stacking energy: -730.223 Base-Backbone interact. energy: -1.698 local terms energy: -731.865412 where: bonds (distance) C4'-P energy: -126.443 bonds (distance) P-C4' energy: -143.185 flat angles C4'-P-C4' energy: -152.662 flat angles P-C4'-P energy: -96.812 tors. eta vs tors. theta energy: -212.765 Dist. restrs. and SS energy: 8.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -2421.175993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.175993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.489733 (E_RNA) where: Base-Base interactions energy: -1764.907 where: short stacking energy: -705.657 Base-Backbone interact. energy: 3.136 local terms energy: -663.718219 where: bonds (distance) C4'-P energy: -132.624 bonds (distance) P-C4' energy: -108.794 flat angles C4'-P-C4' energy: -136.796 flat angles P-C4'-P energy: -92.986 tors. eta vs tors. theta energy: -192.518 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -2353.668836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.668836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.410852 (E_RNA) where: Base-Base interactions energy: -1722.773 where: short stacking energy: -691.008 Base-Backbone interact. energy: 0.412 local terms energy: -637.049993 where: bonds (distance) C4'-P energy: -95.978 bonds (distance) P-C4' energy: -115.291 flat angles C4'-P-C4' energy: -150.440 flat angles P-C4'-P energy: -82.318 tors. eta vs tors. theta energy: -193.023 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -2125.658588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.658588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.989314 (E_RNA) where: Base-Base interactions energy: -1544.059 where: short stacking energy: -665.180 Base-Backbone interact. energy: -1.443 local terms energy: -597.487313 where: bonds (distance) C4'-P energy: -89.694 bonds (distance) P-C4' energy: -104.097 flat angles C4'-P-C4' energy: -137.324 flat angles P-C4'-P energy: -80.454 tors. eta vs tors. theta energy: -185.917 Dist. restrs. and SS energy: 17.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -2112.643210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.643210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.562941 (E_RNA) where: Base-Base interactions energy: -1505.891 where: short stacking energy: -611.106 Base-Backbone interact. energy: -1.468 local terms energy: -612.203890 where: bonds (distance) C4'-P energy: -108.090 bonds (distance) P-C4' energy: -104.777 flat angles C4'-P-C4' energy: -133.612 flat angles P-C4'-P energy: -79.303 tors. eta vs tors. theta energy: -186.423 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2752.885727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.885727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.902238 (E_RNA) where: Base-Base interactions energy: -1940.459 where: short stacking energy: -810.741 Base-Backbone interact. energy: -2.615 local terms energy: -817.828033 where: bonds (distance) C4'-P energy: -131.165 bonds (distance) P-C4' energy: -146.954 flat angles C4'-P-C4' energy: -170.321 flat angles P-C4'-P energy: -124.887 tors. eta vs tors. theta energy: -244.501 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2684.845120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.845120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.313343 (E_RNA) where: Base-Base interactions energy: -1915.273 where: short stacking energy: -789.674 Base-Backbone interact. energy: -1.966 local terms energy: -775.074670 where: bonds (distance) C4'-P energy: -132.374 bonds (distance) P-C4' energy: -144.997 flat angles C4'-P-C4' energy: -158.729 flat angles P-C4'-P energy: -111.145 tors. eta vs tors. theta energy: -227.829 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2631.797012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.797012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.983832 (E_RNA) where: Base-Base interactions energy: -1896.031 where: short stacking energy: -798.968 Base-Backbone interact. energy: -0.466 local terms energy: -740.486817 where: bonds (distance) C4'-P energy: -132.692 bonds (distance) P-C4' energy: -118.695 flat angles C4'-P-C4' energy: -163.060 flat angles P-C4'-P energy: -97.458 tors. eta vs tors. theta energy: -228.581 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2595.681624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.681624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.329442 (E_RNA) where: Base-Base interactions energy: -1857.587 where: short stacking energy: -784.698 Base-Backbone interact. energy: -2.929 local terms energy: -743.813556 where: bonds (distance) C4'-P energy: -125.755 bonds (distance) P-C4' energy: -120.404 flat angles C4'-P-C4' energy: -162.677 flat angles P-C4'-P energy: -104.299 tors. eta vs tors. theta energy: -230.679 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -2491.457005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.457005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.862741 (E_RNA) where: Base-Base interactions energy: -1793.828 where: short stacking energy: -759.605 Base-Backbone interact. energy: -3.940 local terms energy: -702.094261 where: bonds (distance) C4'-P energy: -118.818 bonds (distance) P-C4' energy: -132.267 flat angles C4'-P-C4' energy: -146.494 flat angles P-C4'-P energy: -101.823 tors. eta vs tors. theta energy: -202.693 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -2423.925773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.925773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.117922 (E_RNA) where: Base-Base interactions energy: -1724.493 where: short stacking energy: -700.580 Base-Backbone interact. energy: -2.850 local terms energy: -712.775179 where: bonds (distance) C4'-P energy: -132.306 bonds (distance) P-C4' energy: -130.777 flat angles C4'-P-C4' energy: -153.412 flat angles P-C4'-P energy: -87.827 tors. eta vs tors. theta energy: -208.454 Dist. restrs. and SS energy: 16.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -2414.633949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.633949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.947531 (E_RNA) where: Base-Base interactions energy: -1720.262 where: short stacking energy: -708.678 Base-Backbone interact. energy: -2.192 local terms energy: -695.493577 where: bonds (distance) C4'-P energy: -124.988 bonds (distance) P-C4' energy: -123.480 flat angles C4'-P-C4' energy: -147.950 flat angles P-C4'-P energy: -91.629 tors. eta vs tors. theta energy: -207.447 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -2325.996433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.996433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.462461 (E_RNA) where: Base-Base interactions energy: -1679.869 where: short stacking energy: -686.242 Base-Backbone interact. energy: -1.143 local terms energy: -649.450718 where: bonds (distance) C4'-P energy: -102.605 bonds (distance) P-C4' energy: -128.621 flat angles C4'-P-C4' energy: -134.502 flat angles P-C4'-P energy: -92.843 tors. eta vs tors. theta energy: -190.879 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -2154.992592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.992592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.643921 (E_RNA) where: Base-Base interactions energy: -1585.360 where: short stacking energy: -660.674 Base-Backbone interact. energy: -2.283 local terms energy: -595.001161 where: bonds (distance) C4'-P energy: -87.051 bonds (distance) P-C4' energy: -109.926 flat angles C4'-P-C4' energy: -125.616 flat angles P-C4'-P energy: -91.635 tors. eta vs tors. theta energy: -180.773 Dist. restrs. and SS energy: 27.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -2084.876401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.876401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.555594 (E_RNA) where: Base-Base interactions energy: -1484.355 where: short stacking energy: -619.649 Base-Backbone interact. energy: 3.031 local terms energy: -619.231743 where: bonds (distance) C4'-P energy: -106.914 bonds (distance) P-C4' energy: -115.121 flat angles C4'-P-C4' energy: -139.988 flat angles P-C4'-P energy: -79.049 tors. eta vs tors. theta energy: -178.159 Dist. restrs. and SS energy: 15.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2758.411779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.411779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.856253 (E_RNA) where: Base-Base interactions energy: -1928.245 where: short stacking energy: -825.615 Base-Backbone interact. energy: 0.035 local terms energy: -838.646211 where: bonds (distance) C4'-P energy: -135.109 bonds (distance) P-C4' energy: -148.098 flat angles C4'-P-C4' energy: -174.858 flat angles P-C4'-P energy: -132.190 tors. eta vs tors. theta energy: -248.392 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: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2701.048742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.048742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.456368 (E_RNA) where: Base-Base interactions energy: -1896.993 where: short stacking energy: -794.178 Base-Backbone interact. energy: -2.731 local terms energy: -810.732092 where: bonds (distance) C4'-P energy: -154.016 bonds (distance) P-C4' energy: -143.042 flat angles C4'-P-C4' energy: -162.063 flat angles P-C4'-P energy: -117.902 tors. eta vs tors. theta energy: -233.708 Dist. restrs. and SS energy: 9.408 (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: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2628.744901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.744901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.178679 (E_RNA) where: Base-Base interactions energy: -1884.715 where: short stacking energy: -800.334 Base-Backbone interact. energy: -1.000 local terms energy: -746.463941 where: bonds (distance) C4'-P energy: -137.902 bonds (distance) P-C4' energy: -130.296 flat angles C4'-P-C4' energy: -157.302 flat angles P-C4'-P energy: -98.554 tors. eta vs tors. theta energy: -222.409 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: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2589.719344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.719344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.288776 (E_RNA) where: Base-Base interactions energy: -1856.639 where: short stacking energy: -799.052 Base-Backbone interact. energy: -3.166 local terms energy: -740.482910 where: bonds (distance) C4'-P energy: -118.093 bonds (distance) P-C4' energy: -128.570 flat angles C4'-P-C4' energy: -149.068 flat angles P-C4'-P energy: -104.330 tors. eta vs tors. theta energy: -240.422 Dist. restrs. and SS energy: 10.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -2484.228272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.228272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.660010 (E_RNA) where: Base-Base interactions energy: -1773.910 where: short stacking energy: -742.383 Base-Backbone interact. energy: -0.695 local terms energy: -718.055043 where: bonds (distance) C4'-P energy: -114.753 bonds (distance) P-C4' energy: -127.306 flat angles C4'-P-C4' energy: -154.480 flat angles P-C4'-P energy: -108.744 tors. eta vs tors. theta energy: -212.772 Dist. restrs. and SS energy: 8.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -2461.242049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.242049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.079020 (E_RNA) where: Base-Base interactions energy: -1758.780 where: short stacking energy: -735.942 Base-Backbone interact. energy: -0.271 local terms energy: -709.027283 where: bonds (distance) C4'-P energy: -123.652 bonds (distance) P-C4' energy: -110.450 flat angles C4'-P-C4' energy: -162.825 flat angles P-C4'-P energy: -82.667 tors. eta vs tors. theta energy: -229.433 Dist. restrs. and SS energy: 6.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -2362.199252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.199252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.847114 (E_RNA) where: Base-Base interactions energy: -1700.697 where: short stacking energy: -723.719 Base-Backbone interact. energy: -1.556 local terms energy: -675.594321 where: bonds (distance) C4'-P energy: -117.047 bonds (distance) P-C4' energy: -99.539 flat angles C4'-P-C4' energy: -146.701 flat angles P-C4'-P energy: -103.870 tors. eta vs tors. theta energy: -208.438 Dist. restrs. and SS energy: 15.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -2368.681543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.681543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.080515 (E_RNA) where: Base-Base interactions energy: -1701.949 where: short stacking energy: -697.429 Base-Backbone interact. energy: -3.051 local terms energy: -665.080210 where: bonds (distance) C4'-P energy: -107.704 bonds (distance) P-C4' energy: -109.909 flat angles C4'-P-C4' energy: -152.173 flat angles P-C4'-P energy: -106.759 tors. eta vs tors. theta energy: -188.535 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -2130.030381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.030381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.770842 (E_RNA) where: Base-Base interactions energy: -1526.421 where: short stacking energy: -629.224 Base-Backbone interact. energy: -1.145 local terms energy: -632.204739 where: bonds (distance) C4'-P energy: -112.690 bonds (distance) P-C4' energy: -133.470 flat angles C4'-P-C4' energy: -124.742 flat angles P-C4'-P energy: -82.759 tors. eta vs tors. theta energy: -178.545 Dist. restrs. and SS energy: 29.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -2139.708219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.708219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.049732 (E_RNA) where: Base-Base interactions energy: -1545.819 where: short stacking energy: -620.747 Base-Backbone interact. energy: -1.574 local terms energy: -601.656889 where: bonds (distance) C4'-P energy: -99.129 bonds (distance) P-C4' energy: -124.943 flat angles C4'-P-C4' energy: -131.423 flat angles P-C4'-P energy: -72.975 tors. eta vs tors. theta energy: -173.187 Dist. restrs. and SS energy: 9.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2751.859613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.859613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.742939 (E_RNA) where: Base-Base interactions energy: -1944.351 where: short stacking energy: -828.079 Base-Backbone interact. energy: -1.728 local terms energy: -815.664163 where: bonds (distance) C4'-P energy: -153.363 bonds (distance) P-C4' energy: -148.663 flat angles C4'-P-C4' energy: -159.329 flat angles P-C4'-P energy: -105.635 tors. eta vs tors. theta energy: -248.674 Dist. restrs. and SS energy: 9.883 (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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2693.375646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.375646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.181694 (E_RNA) where: Base-Base interactions energy: -1920.215 where: short stacking energy: -809.638 Base-Backbone interact. energy: -0.055 local terms energy: -781.911035 where: bonds (distance) C4'-P energy: -139.252 bonds (distance) P-C4' energy: -142.335 flat angles C4'-P-C4' energy: -159.265 flat angles P-C4'-P energy: -111.876 tors. eta vs tors. theta energy: -229.183 Dist. restrs. and SS energy: 8.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2674.113201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.113201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.924148 (E_RNA) where: Base-Base interactions energy: -1891.271 where: short stacking energy: -797.484 Base-Backbone interact. energy: -0.168 local terms energy: -790.485385 where: bonds (distance) C4'-P energy: -137.230 bonds (distance) P-C4' energy: -132.615 flat angles C4'-P-C4' energy: -166.918 flat angles P-C4'-P energy: -116.249 tors. eta vs tors. theta energy: -237.475 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2554.479214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.479214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.856559 (E_RNA) where: Base-Base interactions energy: -1815.628 where: short stacking energy: -795.746 Base-Backbone interact. energy: -0.546 local terms energy: -740.682651 where: bonds (distance) C4'-P energy: -131.999 bonds (distance) P-C4' energy: -128.014 flat angles C4'-P-C4' energy: -150.875 flat angles P-C4'-P energy: -92.004 tors. eta vs tors. theta energy: -237.791 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -2556.501238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.501238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.830461 (E_RNA) where: Base-Base interactions energy: -1846.214 where: short stacking energy: -766.974 Base-Backbone interact. energy: -2.589 local terms energy: -711.027456 where: bonds (distance) C4'-P energy: -112.246 bonds (distance) P-C4' energy: -141.313 flat angles C4'-P-C4' energy: -152.310 flat angles P-C4'-P energy: -96.392 tors. eta vs tors. theta energy: -208.767 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -2437.834935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.834935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.818102 (E_RNA) where: Base-Base interactions energy: -1747.407 where: short stacking energy: -737.339 Base-Backbone interact. energy: -0.251 local terms energy: -698.160056 where: bonds (distance) C4'-P energy: -103.224 bonds (distance) P-C4' energy: -123.217 flat angles C4'-P-C4' energy: -152.399 flat angles P-C4'-P energy: -94.905 tors. eta vs tors. theta energy: -224.415 Dist. restrs. and SS energy: 7.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -2349.923022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.923022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.265483 (E_RNA) where: Base-Base interactions energy: -1706.039 where: short stacking energy: -694.216 Base-Backbone interact. energy: -2.698 local terms energy: -645.528264 where: bonds (distance) C4'-P energy: -111.042 bonds (distance) P-C4' energy: -120.189 flat angles C4'-P-C4' energy: -134.540 flat angles P-C4'-P energy: -86.199 tors. eta vs tors. theta energy: -193.558 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -2319.361133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.361133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.564658 (E_RNA) where: Base-Base interactions energy: -1671.220 where: short stacking energy: -683.943 Base-Backbone interact. energy: -2.538 local terms energy: -665.806683 where: bonds (distance) C4'-P energy: -103.857 bonds (distance) P-C4' energy: -135.160 flat angles C4'-P-C4' energy: -133.105 flat angles P-C4'-P energy: -90.049 tors. eta vs tors. theta energy: -203.636 Dist. restrs. and SS energy: 20.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -2211.292619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.292619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.885231 (E_RNA) where: Base-Base interactions energy: -1593.849 where: short stacking energy: -678.719 Base-Backbone interact. energy: -1.421 local terms energy: -628.615390 where: bonds (distance) C4'-P energy: -113.781 bonds (distance) P-C4' energy: -120.509 flat angles C4'-P-C4' energy: -134.392 flat angles P-C4'-P energy: -68.285 tors. eta vs tors. theta energy: -191.649 Dist. restrs. and SS energy: 12.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -2052.363951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.363951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.209999 (E_RNA) where: Base-Base interactions energy: -1497.370 where: short stacking energy: -606.425 Base-Backbone interact. energy: 6.536 local terms energy: -586.376744 where: bonds (distance) C4'-P energy: -97.601 bonds (distance) P-C4' energy: -117.512 flat angles C4'-P-C4' energy: -120.199 flat angles P-C4'-P energy: -82.619 tors. eta vs tors. theta energy: -168.445 Dist. restrs. and SS energy: 24.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2744.189456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.189456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.533374 (E_RNA) where: Base-Base interactions energy: -1927.587 where: short stacking energy: -807.642 Base-Backbone interact. energy: 1.590 local terms energy: -826.535986 where: bonds (distance) C4'-P energy: -154.731 bonds (distance) P-C4' energy: -146.459 flat angles C4'-P-C4' energy: -159.583 flat angles P-C4'-P energy: -124.294 tors. eta vs tors. theta energy: -241.469 Dist. restrs. and SS energy: 8.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2708.078776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.078776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.528869 (E_RNA) where: Base-Base interactions energy: -1919.437 where: short stacking energy: -797.041 Base-Backbone interact. energy: -1.773 local terms energy: -795.318850 where: bonds (distance) C4'-P energy: -137.936 bonds (distance) P-C4' energy: -143.224 flat angles C4'-P-C4' energy: -165.086 flat angles P-C4'-P energy: -115.973 tors. eta vs tors. theta energy: -233.100 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: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2645.989488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.989488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.174066 (E_RNA) where: Base-Base interactions energy: -1878.703 where: short stacking energy: -798.190 Base-Backbone interact. energy: -1.891 local terms energy: -772.579553 where: bonds (distance) C4'-P energy: -128.962 bonds (distance) P-C4' energy: -127.757 flat angles C4'-P-C4' energy: -165.500 flat angles P-C4'-P energy: -117.907 tors. eta vs tors. theta energy: -232.454 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: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2566.504146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.504146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.782670 (E_RNA) where: Base-Base interactions energy: -1814.212 where: short stacking energy: -763.886 Base-Backbone interact. energy: -5.515 local terms energy: -751.055425 where: bonds (distance) C4'-P energy: -132.723 bonds (distance) P-C4' energy: -130.206 flat angles C4'-P-C4' energy: -162.941 flat angles P-C4'-P energy: -95.910 tors. eta vs tors. theta energy: -229.276 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -2524.031421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.031421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.861215 (E_RNA) where: Base-Base interactions energy: -1804.946 where: short stacking energy: -739.601 Base-Backbone interact. energy: 0.766 local terms energy: -724.681723 where: bonds (distance) C4'-P energy: -111.536 bonds (distance) P-C4' energy: -130.541 flat angles C4'-P-C4' energy: -147.940 flat angles P-C4'-P energy: -117.806 tors. eta vs tors. theta energy: -216.858 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: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -2444.501574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.501574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.110911 (E_RNA) where: Base-Base interactions energy: -1763.954 where: short stacking energy: -737.001 Base-Backbone interact. energy: -4.196 local terms energy: -683.961204 where: bonds (distance) C4'-P energy: -130.518 bonds (distance) P-C4' energy: -110.405 flat angles C4'-P-C4' energy: -137.886 flat angles P-C4'-P energy: -97.468 tors. eta vs tors. theta energy: -207.684 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: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -2373.895199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.895199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.691976 (E_RNA) where: Base-Base interactions energy: -1717.491 where: short stacking energy: -721.195 Base-Backbone interact. energy: 0.217 local terms energy: -661.417983 where: bonds (distance) C4'-P energy: -104.983 bonds (distance) P-C4' energy: -102.308 flat angles C4'-P-C4' energy: -147.766 flat angles P-C4'-P energy: -103.710 tors. eta vs tors. theta energy: -202.651 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -2321.698006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.698006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.823046 (E_RNA) where: Base-Base interactions energy: -1678.833 where: short stacking energy: -679.112 Base-Backbone interact. energy: -1.618 local terms energy: -656.372041 where: bonds (distance) C4'-P energy: -103.396 bonds (distance) P-C4' energy: -109.813 flat angles C4'-P-C4' energy: -153.114 flat angles P-C4'-P energy: -84.415 tors. eta vs tors. theta energy: -205.634 Dist. restrs. and SS energy: 15.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -2191.951125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.951125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.585261 (E_RNA) where: Base-Base interactions energy: -1588.197 where: short stacking energy: -650.479 Base-Backbone interact. energy: 0.028 local terms energy: -616.416392 where: bonds (distance) C4'-P energy: -107.861 bonds (distance) P-C4' energy: -123.193 flat angles C4'-P-C4' energy: -131.205 flat angles P-C4'-P energy: -75.772 tors. eta vs tors. theta energy: -178.386 Dist. restrs. and SS energy: 12.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -2023.407691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.407691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.931239 (E_RNA) where: Base-Base interactions energy: -1478.980 where: short stacking energy: -600.076 Base-Backbone interact. energy: -0.216 local terms energy: -566.735499 where: bonds (distance) C4'-P energy: -84.146 bonds (distance) P-C4' energy: -90.340 flat angles C4'-P-C4' energy: -134.030 flat angles P-C4'-P energy: -75.571 tors. eta vs tors. theta energy: -182.648 Dist. restrs. and SS energy: 22.524 (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: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2762.908837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.908837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.014799 (E_RNA) where: Base-Base interactions energy: -1967.080 where: short stacking energy: -824.336 Base-Backbone interact. energy: -2.790 local terms energy: -801.144386 where: bonds (distance) C4'-P energy: -131.260 bonds (distance) P-C4' energy: -138.134 flat angles C4'-P-C4' energy: -171.571 flat angles P-C4'-P energy: -125.182 tors. eta vs tors. theta energy: -234.997 Dist. restrs. and SS energy: 8.106 (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: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2665.146726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.146726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.393115 (E_RNA) where: Base-Base interactions energy: -1897.963 where: short stacking energy: -801.582 Base-Backbone interact. energy: -1.315 local terms energy: -774.115979 where: bonds (distance) C4'-P energy: -136.517 bonds (distance) P-C4' energy: -127.537 flat angles C4'-P-C4' energy: -168.159 flat angles P-C4'-P energy: -106.260 tors. eta vs tors. theta energy: -235.643 Dist. restrs. and SS energy: 8.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2631.348977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.348977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.010005 (E_RNA) where: Base-Base interactions energy: -1867.151 where: short stacking energy: -804.524 Base-Backbone interact. energy: -2.379 local terms energy: -769.479798 where: bonds (distance) C4'-P energy: -142.639 bonds (distance) P-C4' energy: -146.026 flat angles C4'-P-C4' energy: -162.316 flat angles P-C4'-P energy: -98.433 tors. eta vs tors. theta energy: -220.066 Dist. restrs. and SS energy: 7.661 (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: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2611.234972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.234972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.293366 (E_RNA) where: Base-Base interactions energy: -1874.808 where: short stacking energy: -779.882 Base-Backbone interact. energy: -0.961 local terms energy: -738.523914 where: bonds (distance) C4'-P energy: -104.542 bonds (distance) P-C4' energy: -148.951 flat angles C4'-P-C4' energy: -160.502 flat angles P-C4'-P energy: -99.847 tors. eta vs tors. theta energy: -224.683 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -2483.033422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.033422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.565343 (E_RNA) where: Base-Base interactions energy: -1779.528 where: short stacking energy: -760.821 Base-Backbone interact. energy: -0.995 local terms energy: -710.042424 where: bonds (distance) C4'-P energy: -124.261 bonds (distance) P-C4' energy: -110.479 flat angles C4'-P-C4' energy: -155.861 flat angles P-C4'-P energy: -97.105 tors. eta vs tors. theta energy: -222.338 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: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -2490.631944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.631944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.037495 (E_RNA) where: Base-Base interactions energy: -1798.764 where: short stacking energy: -734.385 Base-Backbone interact. energy: 3.890 local terms energy: -701.163683 where: bonds (distance) C4'-P energy: -111.943 bonds (distance) P-C4' energy: -113.147 flat angles C4'-P-C4' energy: -166.555 flat angles P-C4'-P energy: -96.559 tors. eta vs tors. theta energy: -212.959 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -2348.405618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.405618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.482592 (E_RNA) where: Base-Base interactions energy: -1716.670 where: short stacking energy: -703.741 Base-Backbone interact. energy: 0.251 local terms energy: -638.062963 where: bonds (distance) C4'-P energy: -102.106 bonds (distance) P-C4' energy: -122.252 flat angles C4'-P-C4' energy: -135.351 flat angles P-C4'-P energy: -84.993 tors. eta vs tors. theta energy: -193.361 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -2304.743639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.743639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.947257 (E_RNA) where: Base-Base interactions energy: -1661.767 where: short stacking energy: -709.924 Base-Backbone interact. energy: -3.285 local terms energy: -657.895474 where: bonds (distance) C4'-P energy: -106.242 bonds (distance) P-C4' energy: -113.655 flat angles C4'-P-C4' energy: -149.376 flat angles P-C4'-P energy: -87.343 tors. eta vs tors. theta energy: -201.279 Dist. restrs. and SS energy: 18.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -2225.724671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.724671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.786670 (E_RNA) where: Base-Base interactions energy: -1614.203 where: short stacking energy: -687.060 Base-Backbone interact. energy: -1.744 local terms energy: -621.839995 where: bonds (distance) C4'-P energy: -106.019 bonds (distance) P-C4' energy: -108.384 flat angles C4'-P-C4' energy: -139.800 flat angles P-C4'-P energy: -74.098 tors. eta vs tors. theta energy: -193.539 Dist. restrs. and SS energy: 12.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -2032.799157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.799157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.454954 (E_RNA) where: Base-Base interactions energy: -1486.243 where: short stacking energy: -599.552 Base-Backbone interact. energy: -0.486 local terms energy: -569.725984 where: bonds (distance) C4'-P energy: -107.925 bonds (distance) P-C4' energy: -116.792 flat angles C4'-P-C4' energy: -129.228 flat angles P-C4'-P energy: -48.398 tors. eta vs tors. theta energy: -167.382 Dist. restrs. and SS energy: 23.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2751.183080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.183080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.334606 (E_RNA) where: Base-Base interactions energy: -1955.313 where: short stacking energy: -829.344 Base-Backbone interact. energy: -1.708 local terms energy: -803.313229 where: bonds (distance) C4'-P energy: -140.268 bonds (distance) P-C4' energy: -141.975 flat angles C4'-P-C4' energy: -167.116 flat angles P-C4'-P energy: -115.580 tors. eta vs tors. theta energy: -238.374 Dist. restrs. and SS energy: 9.152 (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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2673.839825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.839825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.400587 (E_RNA) where: Base-Base interactions energy: -1917.515 where: short stacking energy: -806.665 Base-Backbone interact. energy: -3.281 local terms energy: -761.605047 where: bonds (distance) C4'-P energy: -139.073 bonds (distance) P-C4' energy: -136.604 flat angles C4'-P-C4' energy: -145.444 flat angles P-C4'-P energy: -110.427 tors. eta vs tors. theta energy: -230.057 Dist. restrs. and SS energy: 8.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2671.605571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.605571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.158040 (E_RNA) where: Base-Base interactions energy: -1899.013 where: short stacking energy: -813.530 Base-Backbone interact. energy: -2.181 local terms energy: -778.964508 where: bonds (distance) C4'-P energy: -133.066 bonds (distance) P-C4' energy: -132.925 flat angles C4'-P-C4' energy: -168.019 flat angles P-C4'-P energy: -119.254 tors. eta vs tors. theta energy: -225.701 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2561.778071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.778071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.535526 (E_RNA) where: Base-Base interactions energy: -1824.086 where: short stacking energy: -777.017 Base-Backbone interact. energy: -1.108 local terms energy: -743.341040 where: bonds (distance) C4'-P energy: -125.113 bonds (distance) P-C4' energy: -122.995 flat angles C4'-P-C4' energy: -168.589 flat angles P-C4'-P energy: -101.236 tors. eta vs tors. theta energy: -225.408 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: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -2551.513799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.513799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.490539 (E_RNA) where: Base-Base interactions energy: -1822.662 where: short stacking energy: -743.100 Base-Backbone interact. energy: -1.215 local terms energy: -730.613867 where: bonds (distance) C4'-P energy: -130.583 bonds (distance) P-C4' energy: -123.058 flat angles C4'-P-C4' energy: -157.873 flat angles P-C4'-P energy: -107.179 tors. eta vs tors. theta energy: -211.920 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -2526.940800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.940800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.132562 (E_RNA) where: Base-Base interactions energy: -1810.455 where: short stacking energy: -749.020 Base-Backbone interact. energy: -1.491 local terms energy: -717.186517 where: bonds (distance) C4'-P energy: -122.091 bonds (distance) P-C4' energy: -133.699 flat angles C4'-P-C4' energy: -150.326 flat angles P-C4'-P energy: -88.473 tors. eta vs tors. theta energy: -222.597 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -2364.945221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.945221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.550655 (E_RNA) where: Base-Base interactions energy: -1725.073 where: short stacking energy: -716.230 Base-Backbone interact. energy: 0.877 local terms energy: -644.354208 where: bonds (distance) C4'-P energy: -109.207 bonds (distance) P-C4' energy: -97.336 flat angles C4'-P-C4' energy: -143.760 flat angles P-C4'-P energy: -89.252 tors. eta vs tors. theta energy: -204.800 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -2311.225258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.225258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.589393 (E_RNA) where: Base-Base interactions energy: -1650.014 where: short stacking energy: -685.179 Base-Backbone interact. energy: -2.879 local terms energy: -673.696628 where: bonds (distance) C4'-P energy: -142.718 bonds (distance) P-C4' energy: -108.618 flat angles C4'-P-C4' energy: -146.398 flat angles P-C4'-P energy: -76.689 tors. eta vs tors. theta energy: -199.273 Dist. restrs. and SS energy: 15.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -2205.121780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.121780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.102800 (E_RNA) where: Base-Base interactions energy: -1603.001 where: short stacking energy: -672.666 Base-Backbone interact. energy: -4.141 local terms energy: -603.960717 where: bonds (distance) C4'-P energy: -95.708 bonds (distance) P-C4' energy: -96.445 flat angles C4'-P-C4' energy: -154.603 flat angles P-C4'-P energy: -72.400 tors. eta vs tors. theta energy: -184.804 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1968.943615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.943615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.847156 (E_RNA) where: Base-Base interactions energy: -1441.289 where: short stacking energy: -604.328 Base-Backbone interact. energy: 10.954 local terms energy: -561.512851 where: bonds (distance) C4'-P energy: -116.644 bonds (distance) P-C4' energy: -103.748 flat angles C4'-P-C4' energy: -114.381 flat angles P-C4'-P energy: -62.422 tors. eta vs tors. theta energy: -164.318 Dist. restrs. and SS energy: 22.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2759.091693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.091693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.553145 (E_RNA) where: Base-Base interactions energy: -1968.177 where: short stacking energy: -831.760 Base-Backbone interact. energy: -2.931 local terms energy: -796.444656 where: bonds (distance) C4'-P energy: -138.215 bonds (distance) P-C4' energy: -143.352 flat angles C4'-P-C4' energy: -159.534 flat angles P-C4'-P energy: -113.721 tors. eta vs tors. theta energy: -241.622 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2685.258942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.258942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.143538 (E_RNA) where: Base-Base interactions energy: -1936.128 where: short stacking energy: -804.375 Base-Backbone interact. energy: -3.723 local terms energy: -754.292990 where: bonds (distance) C4'-P energy: -121.279 bonds (distance) P-C4' energy: -141.792 flat angles C4'-P-C4' energy: -152.934 flat angles P-C4'-P energy: -109.504 tors. eta vs tors. theta energy: -228.783 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2633.632329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.632329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.696066 (E_RNA) where: Base-Base interactions energy: -1860.594 where: short stacking energy: -785.106 Base-Backbone interact. energy: -3.011 local terms energy: -778.091265 where: bonds (distance) C4'-P energy: -129.689 bonds (distance) P-C4' energy: -137.628 flat angles C4'-P-C4' energy: -162.921 flat angles P-C4'-P energy: -108.932 tors. eta vs tors. theta energy: -238.922 Dist. restrs. and SS energy: 8.064 (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: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2588.316137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.316137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.008308 (E_RNA) where: Base-Base interactions energy: -1836.325 where: short stacking energy: -786.458 Base-Backbone interact. energy: -0.522 local terms energy: -759.162013 where: bonds (distance) C4'-P energy: -117.698 bonds (distance) P-C4' energy: -134.611 flat angles C4'-P-C4' energy: -167.202 flat angles P-C4'-P energy: -106.344 tors. eta vs tors. theta energy: -233.307 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -2528.986621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.986621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.953644 (E_RNA) where: Base-Base interactions energy: -1811.093 where: short stacking energy: -714.915 Base-Backbone interact. energy: 1.231 local terms energy: -724.091013 where: bonds (distance) C4'-P energy: -116.413 bonds (distance) P-C4' energy: -127.731 flat angles C4'-P-C4' energy: -164.324 flat angles P-C4'-P energy: -98.948 tors. eta vs tors. theta energy: -216.675 Dist. restrs. and SS energy: 4.967 (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: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -2521.795660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.795660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.446863 (E_RNA) where: Base-Base interactions energy: -1807.318 where: short stacking energy: -746.650 Base-Backbone interact. energy: -1.858 local terms energy: -715.271164 where: bonds (distance) C4'-P energy: -113.079 bonds (distance) P-C4' energy: -146.852 flat angles C4'-P-C4' energy: -150.595 flat angles P-C4'-P energy: -95.219 tors. eta vs tors. theta energy: -209.525 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -2381.946853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.946853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.507628 (E_RNA) where: Base-Base interactions energy: -1697.159 where: short stacking energy: -710.222 Base-Backbone interact. energy: 1.454 local terms energy: -690.802641 where: bonds (distance) C4'-P energy: -123.984 bonds (distance) P-C4' energy: -116.776 flat angles C4'-P-C4' energy: -150.847 flat angles P-C4'-P energy: -103.546 tors. eta vs tors. theta energy: -195.650 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -2299.374853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.374853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.230288 (E_RNA) where: Base-Base interactions energy: -1631.910 where: short stacking energy: -704.774 Base-Backbone interact. energy: -0.864 local terms energy: -681.456319 where: bonds (distance) C4'-P energy: -118.343 bonds (distance) P-C4' energy: -118.801 flat angles C4'-P-C4' energy: -149.912 flat angles P-C4'-P energy: -90.448 tors. eta vs tors. theta energy: -203.952 Dist. restrs. and SS energy: 14.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -2207.246383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.246383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.328860 (E_RNA) where: Base-Base interactions energy: -1573.293 where: short stacking energy: -637.086 Base-Backbone interact. energy: -0.792 local terms energy: -646.243139 where: bonds (distance) C4'-P energy: -137.480 bonds (distance) P-C4' energy: -107.483 flat angles C4'-P-C4' energy: -126.685 flat angles P-C4'-P energy: -81.402 tors. eta vs tors. theta energy: -193.193 Dist. restrs. and SS energy: 13.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -2026.050052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.050052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.064098 (E_RNA) where: Base-Base interactions energy: -1441.252 where: short stacking energy: -585.639 Base-Backbone interact. energy: 1.673 local terms energy: -613.485056 where: bonds (distance) C4'-P energy: -105.735 bonds (distance) P-C4' energy: -111.075 flat angles C4'-P-C4' energy: -132.502 flat angles P-C4'-P energy: -86.800 tors. eta vs tors. theta energy: -177.374 Dist. restrs. and SS energy: 27.014 (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: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2750.382156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.382156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.340191 (E_RNA) where: Base-Base interactions energy: -1958.599 where: short stacking energy: -819.642 Base-Backbone interact. energy: -3.113 local terms energy: -798.627891 where: bonds (distance) C4'-P energy: -138.601 bonds (distance) P-C4' energy: -130.857 flat angles C4'-P-C4' energy: -169.879 flat angles P-C4'-P energy: -121.206 tors. eta vs tors. theta energy: -238.086 Dist. restrs. and SS energy: 9.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2679.640038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.640038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.202759 (E_RNA) where: Base-Base interactions energy: -1918.250 where: short stacking energy: -806.793 Base-Backbone interact. energy: -1.820 local terms energy: -770.132504 where: bonds (distance) C4'-P energy: -135.518 bonds (distance) P-C4' energy: -140.469 flat angles C4'-P-C4' energy: -158.621 flat angles P-C4'-P energy: -100.545 tors. eta vs tors. theta energy: -234.980 Dist. restrs. and SS energy: 10.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2649.378988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.378988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.485228 (E_RNA) where: Base-Base interactions energy: -1871.594 where: short stacking energy: -802.212 Base-Backbone interact. energy: -5.520 local terms energy: -782.370762 where: bonds (distance) C4'-P energy: -144.801 bonds (distance) P-C4' energy: -131.648 flat angles C4'-P-C4' energy: -166.275 flat angles P-C4'-P energy: -105.221 tors. eta vs tors. theta energy: -234.426 Dist. restrs. and SS energy: 10.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2599.180394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.180394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.551694 (E_RNA) where: Base-Base interactions energy: -1859.711 where: short stacking energy: -753.717 Base-Backbone interact. energy: -3.465 local terms energy: -739.375837 where: bonds (distance) C4'-P energy: -123.268 bonds (distance) P-C4' energy: -145.134 flat angles C4'-P-C4' energy: -153.291 flat angles P-C4'-P energy: -88.783 tors. eta vs tors. theta energy: -228.899 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -2483.560905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.560905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.685187 (E_RNA) where: Base-Base interactions energy: -1765.717 where: short stacking energy: -745.060 Base-Backbone interact. energy: -0.792 local terms energy: -724.175632 where: bonds (distance) C4'-P energy: -134.295 bonds (distance) P-C4' energy: -119.734 flat angles C4'-P-C4' energy: -147.409 flat angles P-C4'-P energy: -111.226 tors. eta vs tors. theta energy: -211.512 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -2481.684353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.684353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.487590 (E_RNA) where: Base-Base interactions energy: -1791.047 where: short stacking energy: -735.842 Base-Backbone interact. energy: -2.130 local terms energy: -691.309930 where: bonds (distance) C4'-P energy: -101.390 bonds (distance) P-C4' energy: -126.547 flat angles C4'-P-C4' energy: -152.266 flat angles P-C4'-P energy: -96.049 tors. eta vs tors. theta energy: -215.058 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: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -2360.654580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.654580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.588606 (E_RNA) where: Base-Base interactions energy: -1695.885 where: short stacking energy: -711.066 Base-Backbone interact. energy: -4.348 local terms energy: -665.355413 where: bonds (distance) C4'-P energy: -107.417 bonds (distance) P-C4' energy: -122.752 flat angles C4'-P-C4' energy: -144.444 flat angles P-C4'-P energy: -101.135 tors. eta vs tors. theta energy: -189.607 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -2286.686971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.686971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.553549 (E_RNA) where: Base-Base interactions energy: -1650.808 where: short stacking energy: -707.474 Base-Backbone interact. energy: -1.816 local terms energy: -654.929760 where: bonds (distance) C4'-P energy: -121.311 bonds (distance) P-C4' energy: -104.915 flat angles C4'-P-C4' energy: -140.416 flat angles P-C4'-P energy: -85.819 tors. eta vs tors. theta energy: -202.470 Dist. restrs. and SS energy: 20.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -2201.763248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.763248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.228152 (E_RNA) where: Base-Base interactions energy: -1596.690 where: short stacking energy: -664.107 Base-Backbone interact. energy: -1.777 local terms energy: -611.760898 where: bonds (distance) C4'-P energy: -104.673 bonds (distance) P-C4' energy: -97.652 flat angles C4'-P-C4' energy: -133.765 flat angles P-C4'-P energy: -97.156 tors. eta vs tors. theta energy: -178.515 Dist. restrs. and SS energy: 8.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -2035.056652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.056652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.279071 (E_RNA) where: Base-Base interactions energy: -1463.973 where: short stacking energy: -607.345 Base-Backbone interact. energy: 1.285 local terms energy: -595.591328 where: bonds (distance) C4'-P energy: -115.503 bonds (distance) P-C4' energy: -91.561 flat angles C4'-P-C4' energy: -123.761 flat angles P-C4'-P energy: -97.038 tors. eta vs tors. theta energy: -167.727 Dist. restrs. and SS energy: 23.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2768.777584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.777584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.043180 (E_RNA) where: Base-Base interactions energy: -1946.638 where: short stacking energy: -803.954 Base-Backbone interact. energy: -1.796 local terms energy: -828.609397 where: bonds (distance) C4'-P energy: -127.233 bonds (distance) P-C4' energy: -148.280 flat angles C4'-P-C4' energy: -175.859 flat angles P-C4'-P energy: -127.587 tors. eta vs tors. theta energy: -249.651 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2699.702612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.702612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.242323 (E_RNA) where: Base-Base interactions energy: -1908.361 where: short stacking energy: -813.583 Base-Backbone interact. energy: -2.882 local terms energy: -797.998602 where: bonds (distance) C4'-P energy: -136.657 bonds (distance) P-C4' energy: -138.308 flat angles C4'-P-C4' energy: -164.043 flat angles P-C4'-P energy: -119.157 tors. eta vs tors. theta energy: -239.833 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2667.119051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.119051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.993201 (E_RNA) where: Base-Base interactions energy: -1918.351 where: short stacking energy: -785.579 Base-Backbone interact. energy: -6.995 local terms energy: -743.646707 where: bonds (distance) C4'-P energy: -136.796 bonds (distance) P-C4' energy: -128.519 flat angles C4'-P-C4' energy: -145.284 flat angles P-C4'-P energy: -104.170 tors. eta vs tors. theta energy: -228.877 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2597.134435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.134435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.962913 (E_RNA) where: Base-Base interactions energy: -1842.191 where: short stacking energy: -781.582 Base-Backbone interact. energy: -3.086 local terms energy: -759.686276 where: bonds (distance) C4'-P energy: -124.529 bonds (distance) P-C4' energy: -128.651 flat angles C4'-P-C4' energy: -159.873 flat angles P-C4'-P energy: -114.704 tors. eta vs tors. theta energy: -231.929 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -2525.695131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.695131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.557090 (E_RNA) where: Base-Base interactions energy: -1801.598 where: short stacking energy: -758.599 Base-Backbone interact. energy: -0.004 local terms energy: -731.954898 where: bonds (distance) C4'-P energy: -123.776 bonds (distance) P-C4' energy: -116.576 flat angles C4'-P-C4' energy: -153.537 flat angles P-C4'-P energy: -114.664 tors. eta vs tors. theta energy: -223.402 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -2458.404894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.404894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.114020 (E_RNA) where: Base-Base interactions energy: -1765.429 where: short stacking energy: -739.106 Base-Backbone interact. energy: -2.794 local terms energy: -692.890574 where: bonds (distance) C4'-P energy: -123.360 bonds (distance) P-C4' energy: -117.712 flat angles C4'-P-C4' energy: -150.346 flat angles P-C4'-P energy: -95.234 tors. eta vs tors. theta energy: -206.238 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -2341.168373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.168373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.958901 (E_RNA) where: Base-Base interactions energy: -1702.179 where: short stacking energy: -727.128 Base-Backbone interact. energy: -2.181 local terms energy: -652.598738 where: bonds (distance) C4'-P energy: -105.624 bonds (distance) P-C4' energy: -127.545 flat angles C4'-P-C4' energy: -129.295 flat angles P-C4'-P energy: -83.675 tors. eta vs tors. theta energy: -206.460 Dist. restrs. and SS energy: 15.791 (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: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -2291.921562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.921562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.108490 (E_RNA) where: Base-Base interactions energy: -1670.066 where: short stacking energy: -676.172 Base-Backbone interact. energy: 2.468 local terms energy: -628.510108 where: bonds (distance) C4'-P energy: -128.374 bonds (distance) P-C4' energy: -119.781 flat angles C4'-P-C4' energy: -127.820 flat angles P-C4'-P energy: -81.020 tors. eta vs tors. theta energy: -171.515 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -2205.735801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.735801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.415420 (E_RNA) where: Base-Base interactions energy: -1574.342 where: short stacking energy: -636.604 Base-Backbone interact. energy: -3.699 local terms energy: -638.374100 where: bonds (distance) C4'-P energy: -95.894 bonds (distance) P-C4' energy: -116.037 flat angles C4'-P-C4' energy: -145.885 flat angles P-C4'-P energy: -85.653 tors. eta vs tors. theta energy: -194.905 Dist. restrs. and SS energy: 10.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -2048.661295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.661295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.195984 (E_RNA) where: Base-Base interactions energy: -1491.736 where: short stacking energy: -602.750 Base-Backbone interact. energy: -2.049 local terms energy: -574.411075 where: bonds (distance) C4'-P energy: -109.647 bonds (distance) P-C4' energy: -116.265 flat angles C4'-P-C4' energy: -140.140 flat angles P-C4'-P energy: -54.033 tors. eta vs tors. theta energy: -154.327 Dist. restrs. and SS energy: 19.535 (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: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2748.573872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.573872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.623235 (E_RNA) where: Base-Base interactions energy: -1944.286 where: short stacking energy: -816.032 Base-Backbone interact. energy: -2.869 local terms energy: -809.468860 where: bonds (distance) C4'-P energy: -153.030 bonds (distance) P-C4' energy: -144.224 flat angles C4'-P-C4' energy: -168.405 flat angles P-C4'-P energy: -112.972 tors. eta vs tors. theta energy: -230.838 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: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2666.125803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.125803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.520606 (E_RNA) where: Base-Base interactions energy: -1908.134 where: short stacking energy: -798.782 Base-Backbone interact. energy: -1.949 local terms energy: -764.437996 where: bonds (distance) C4'-P energy: -133.930 bonds (distance) P-C4' energy: -125.549 flat angles C4'-P-C4' energy: -167.067 flat angles P-C4'-P energy: -107.483 tors. eta vs tors. theta energy: -230.409 Dist. restrs. and SS energy: 8.395 (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: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2661.878499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.878499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.466421 (E_RNA) where: Base-Base interactions energy: -1906.531 where: short stacking energy: -771.320 Base-Backbone interact. energy: 0.363 local terms energy: -758.298968 where: bonds (distance) C4'-P energy: -132.581 bonds (distance) P-C4' energy: -144.786 flat angles C4'-P-C4' energy: -146.269 flat angles P-C4'-P energy: -108.248 tors. eta vs tors. theta energy: -226.416 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2597.130954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.130954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.958983 (E_RNA) where: Base-Base interactions energy: -1833.742 where: short stacking energy: -790.121 Base-Backbone interact. energy: 0.330 local terms energy: -774.547562 where: bonds (distance) C4'-P energy: -114.931 bonds (distance) P-C4' energy: -144.489 flat angles C4'-P-C4' energy: -162.856 flat angles P-C4'-P energy: -110.122 tors. eta vs tors. theta energy: -242.150 Dist. restrs. and SS energy: 10.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -2553.007497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.007497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.678426 (E_RNA) where: Base-Base interactions energy: -1831.250 where: short stacking energy: -788.502 Base-Backbone interact. energy: -2.617 local terms energy: -726.812055 where: bonds (distance) C4'-P energy: -117.184 bonds (distance) P-C4' energy: -127.060 flat angles C4'-P-C4' energy: -160.776 flat angles P-C4'-P energy: -96.093 tors. eta vs tors. theta energy: -225.699 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: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -2453.337108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.337108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.369426 (E_RNA) where: Base-Base interactions energy: -1763.134 where: short stacking energy: -713.301 Base-Backbone interact. energy: 0.458 local terms energy: -693.694328 where: bonds (distance) C4'-P energy: -96.972 bonds (distance) P-C4' energy: -113.457 flat angles C4'-P-C4' energy: -160.137 flat angles P-C4'-P energy: -108.210 tors. eta vs tors. theta energy: -214.919 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -2350.074231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.074231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.703903 (E_RNA) where: Base-Base interactions energy: -1702.566 where: short stacking energy: -704.514 Base-Backbone interact. energy: -0.359 local terms energy: -659.778944 where: bonds (distance) C4'-P energy: -114.302 bonds (distance) P-C4' energy: -106.753 flat angles C4'-P-C4' energy: -143.738 flat angles P-C4'-P energy: -97.768 tors. eta vs tors. theta energy: -197.219 Dist. restrs. and SS energy: 12.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -2321.311250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.311250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.942990 (E_RNA) where: Base-Base interactions energy: -1684.427 where: short stacking energy: -693.922 Base-Backbone interact. energy: 0.885 local terms energy: -641.401074 where: bonds (distance) C4'-P energy: -121.969 bonds (distance) P-C4' energy: -112.560 flat angles C4'-P-C4' energy: -125.415 flat angles P-C4'-P energy: -95.942 tors. eta vs tors. theta energy: -185.515 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -2209.670094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.670094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.766853 (E_RNA) where: Base-Base interactions energy: -1575.764 where: short stacking energy: -650.093 Base-Backbone interact. energy: 1.041 local terms energy: -642.043134 where: bonds (distance) C4'-P energy: -110.484 bonds (distance) P-C4' energy: -105.146 flat angles C4'-P-C4' energy: -143.206 flat angles P-C4'-P energy: -103.787 tors. eta vs tors. theta energy: -179.419 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -2024.274144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.274144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.502933 (E_RNA) where: Base-Base interactions energy: -1478.574 where: short stacking energy: -613.670 Base-Backbone interact. energy: -3.729 local terms energy: -568.199207 where: bonds (distance) C4'-P energy: -105.072 bonds (distance) P-C4' energy: -94.492 flat angles C4'-P-C4' energy: -128.281 flat angles P-C4'-P energy: -80.890 tors. eta vs tors. theta energy: -159.465 Dist. restrs. and SS energy: 26.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2728.184104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.184104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.301142 (E_RNA) where: Base-Base interactions energy: -1927.920 where: short stacking energy: -815.854 Base-Backbone interact. energy: -1.849 local terms energy: -808.531812 where: bonds (distance) C4'-P energy: -150.364 bonds (distance) P-C4' energy: -154.620 flat angles C4'-P-C4' energy: -168.901 flat angles P-C4'-P energy: -104.108 tors. eta vs tors. theta energy: -230.540 Dist. restrs. and SS energy: 10.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2705.678594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.678594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.613719 (E_RNA) where: Base-Base interactions energy: -1898.127 where: short stacking energy: -802.069 Base-Backbone interact. energy: -3.089 local terms energy: -813.396995 where: bonds (distance) C4'-P energy: -139.897 bonds (distance) P-C4' energy: -147.255 flat angles C4'-P-C4' energy: -166.617 flat angles P-C4'-P energy: -115.309 tors. eta vs tors. theta energy: -244.319 Dist. restrs. and SS energy: 8.935 (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: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2655.234923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.234923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.870475 (E_RNA) where: Base-Base interactions energy: -1916.717 where: short stacking energy: -801.172 Base-Backbone interact. energy: 0.870 local terms energy: -749.023869 where: bonds (distance) C4'-P energy: -125.046 bonds (distance) P-C4' energy: -113.515 flat angles C4'-P-C4' energy: -148.394 flat angles P-C4'-P energy: -121.202 tors. eta vs tors. theta energy: -240.867 Dist. restrs. and SS energy: 9.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2626.780432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.780432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.353450 (E_RNA) where: Base-Base interactions energy: -1876.428 where: short stacking energy: -763.803 Base-Backbone interact. energy: 0.112 local terms energy: -756.037013 where: bonds (distance) C4'-P energy: -135.150 bonds (distance) P-C4' energy: -132.415 flat angles C4'-P-C4' energy: -155.061 flat angles P-C4'-P energy: -109.947 tors. eta vs tors. theta energy: -223.464 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -2530.420078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.420078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.771970 (E_RNA) where: Base-Base interactions energy: -1855.132 where: short stacking energy: -749.089 Base-Backbone interact. energy: -3.248 local terms energy: -673.391519 where: bonds (distance) C4'-P energy: -126.681 bonds (distance) P-C4' energy: -96.240 flat angles C4'-P-C4' energy: -144.989 flat angles P-C4'-P energy: -85.333 tors. eta vs tors. theta energy: -220.148 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -2473.791133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.791133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.515194 (E_RNA) where: Base-Base interactions energy: -1760.275 where: short stacking energy: -736.627 Base-Backbone interact. energy: -0.817 local terms energy: -721.422997 where: bonds (distance) C4'-P energy: -122.291 bonds (distance) P-C4' energy: -107.285 flat angles C4'-P-C4' energy: -162.445 flat angles P-C4'-P energy: -109.846 tors. eta vs tors. theta energy: -219.556 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -2374.412330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.412330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.765251 (E_RNA) where: Base-Base interactions energy: -1677.927 where: short stacking energy: -705.292 Base-Backbone interact. energy: 1.203 local terms energy: -712.041302 where: bonds (distance) C4'-P energy: -117.636 bonds (distance) P-C4' energy: -138.038 flat angles C4'-P-C4' energy: -148.954 flat angles P-C4'-P energy: -106.667 tors. eta vs tors. theta energy: -200.747 Dist. restrs. and SS energy: 14.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -2323.658613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.658613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.212362 (E_RNA) where: Base-Base interactions energy: -1680.775 where: short stacking energy: -682.459 Base-Backbone interact. energy: -1.087 local terms energy: -647.350266 where: bonds (distance) C4'-P energy: -121.588 bonds (distance) P-C4' energy: -102.457 flat angles C4'-P-C4' energy: -147.405 flat angles P-C4'-P energy: -91.348 tors. eta vs tors. theta energy: -184.553 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -2196.484727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.484727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.529616 (E_RNA) where: Base-Base interactions energy: -1545.751 where: short stacking energy: -665.371 Base-Backbone interact. energy: 0.011 local terms energy: -667.790101 where: bonds (distance) C4'-P energy: -122.772 bonds (distance) P-C4' energy: -123.659 flat angles C4'-P-C4' energy: -146.324 flat angles P-C4'-P energy: -79.035 tors. eta vs tors. theta energy: -195.999 Dist. restrs. and SS energy: 17.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -2028.551591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.551591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.124840 (E_RNA) where: Base-Base interactions energy: -1481.241 where: short stacking energy: -603.291 Base-Backbone interact. energy: -1.756 local terms energy: -569.127503 where: bonds (distance) C4'-P energy: -103.136 bonds (distance) P-C4' energy: -101.268 flat angles C4'-P-C4' energy: -136.608 flat angles P-C4'-P energy: -74.715 tors. eta vs tors. theta energy: -153.401 Dist. restrs. and SS energy: 23.573 (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: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2733.599905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.599905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.438099 (E_RNA) where: Base-Base interactions energy: -1947.642 where: short stacking energy: -794.471 Base-Backbone interact. energy: -1.945 local terms energy: -790.850864 where: bonds (distance) C4'-P energy: -139.521 bonds (distance) P-C4' energy: -139.081 flat angles C4'-P-C4' energy: -163.110 flat angles P-C4'-P energy: -121.157 tors. eta vs tors. theta energy: -227.981 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: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2692.380306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.380306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.256080 (E_RNA) where: Base-Base interactions energy: -1926.938 where: short stacking energy: -823.159 Base-Backbone interact. energy: -1.786 local terms energy: -773.531931 where: bonds (distance) C4'-P energy: -123.260 bonds (distance) P-C4' energy: -133.413 flat angles C4'-P-C4' energy: -159.806 flat angles P-C4'-P energy: -112.048 tors. eta vs tors. theta energy: -245.005 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: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2637.461421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.461421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.508524 (E_RNA) where: Base-Base interactions energy: -1905.183 where: short stacking energy: -816.725 Base-Backbone interact. energy: -3.224 local terms energy: -738.101462 where: bonds (distance) C4'-P energy: -119.358 bonds (distance) P-C4' energy: -128.579 flat angles C4'-P-C4' energy: -154.799 flat angles P-C4'-P energy: -102.020 tors. eta vs tors. theta energy: -233.346 Dist. restrs. and SS energy: 9.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2637.096044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.096044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.170885 (E_RNA) where: Base-Base interactions energy: -1892.504 where: short stacking energy: -774.136 Base-Backbone interact. energy: 0.037 local terms energy: -746.703757 where: bonds (distance) C4'-P energy: -133.748 bonds (distance) P-C4' energy: -129.798 flat angles C4'-P-C4' energy: -159.533 flat angles P-C4'-P energy: -105.158 tors. eta vs tors. theta energy: -218.467 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -2527.764223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.764223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.040231 (E_RNA) where: Base-Base interactions energy: -1789.538 where: short stacking energy: -731.273 Base-Backbone interact. energy: -2.359 local terms energy: -738.143555 where: bonds (distance) C4'-P energy: -138.445 bonds (distance) P-C4' energy: -140.354 flat angles C4'-P-C4' energy: -152.717 flat angles P-C4'-P energy: -103.879 tors. eta vs tors. theta energy: -202.748 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -2436.811800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.811800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.227466 (E_RNA) where: Base-Base interactions energy: -1737.256 where: short stacking energy: -734.987 Base-Backbone interact. energy: -1.670 local terms energy: -705.301733 where: bonds (distance) C4'-P energy: -99.420 bonds (distance) P-C4' energy: -132.287 flat angles C4'-P-C4' energy: -156.759 flat angles P-C4'-P energy: -96.347 tors. eta vs tors. theta energy: -220.489 Dist. restrs. and SS energy: 7.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -2356.403864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.403864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.639959 (E_RNA) where: Base-Base interactions energy: -1708.596 where: short stacking energy: -716.498 Base-Backbone interact. energy: -1.438 local terms energy: -664.606313 where: bonds (distance) C4'-P energy: -119.053 bonds (distance) P-C4' energy: -111.691 flat angles C4'-P-C4' energy: -136.191 flat angles P-C4'-P energy: -90.377 tors. eta vs tors. theta energy: -207.294 Dist. restrs. and SS energy: 18.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -2318.270503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.270503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.050504 (E_RNA) where: Base-Base interactions energy: -1709.755 where: short stacking energy: -699.129 Base-Backbone interact. energy: -3.176 local terms energy: -610.119550 where: bonds (distance) C4'-P energy: -109.732 bonds (distance) P-C4' energy: -106.982 flat angles C4'-P-C4' energy: -115.906 flat angles P-C4'-P energy: -87.918 tors. eta vs tors. theta energy: -189.582 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -2221.537830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.537830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.327669 (E_RNA) where: Base-Base interactions energy: -1571.388 where: short stacking energy: -664.702 Base-Backbone interact. energy: 2.317 local terms energy: -660.257572 where: bonds (distance) C4'-P energy: -110.686 bonds (distance) P-C4' energy: -125.651 flat angles C4'-P-C4' energy: -147.276 flat angles P-C4'-P energy: -87.506 tors. eta vs tors. theta energy: -189.138 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: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -2029.569318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.569318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.733610 (E_RNA) where: Base-Base interactions energy: -1474.360 where: short stacking energy: -616.758 Base-Backbone interact. energy: 0.107 local terms energy: -581.480857 where: bonds (distance) C4'-P energy: -100.799 bonds (distance) P-C4' energy: -95.606 flat angles C4'-P-C4' energy: -136.181 flat angles P-C4'-P energy: -63.657 tors. eta vs tors. theta energy: -185.237 Dist. restrs. and SS energy: 26.164 (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: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2777.926650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.926650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.540953 (E_RNA) where: Base-Base interactions energy: -1971.588 where: short stacking energy: -838.562 Base-Backbone interact. energy: -0.835 local terms energy: -814.118609 where: bonds (distance) C4'-P energy: -138.357 bonds (distance) P-C4' energy: -146.723 flat angles C4'-P-C4' energy: -176.778 flat angles P-C4'-P energy: -109.501 tors. eta vs tors. theta energy: -242.760 Dist. restrs. and SS energy: 8.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2675.454174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.454174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.408265 (E_RNA) where: Base-Base interactions energy: -1914.036 where: short stacking energy: -788.405 Base-Backbone interact. energy: -1.394 local terms energy: -768.978118 where: bonds (distance) C4'-P energy: -133.677 bonds (distance) P-C4' energy: -145.033 flat angles C4'-P-C4' energy: -155.849 flat angles P-C4'-P energy: -105.473 tors. eta vs tors. theta energy: -228.946 Dist. restrs. and SS energy: 8.954 (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: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2643.450143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.450143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.605934 (E_RNA) where: Base-Base interactions energy: -1904.103 where: short stacking energy: -781.075 Base-Backbone interact. energy: -0.028 local terms energy: -743.474564 where: bonds (distance) C4'-P energy: -133.219 bonds (distance) P-C4' energy: -132.705 flat angles C4'-P-C4' energy: -160.897 flat angles P-C4'-P energy: -96.433 tors. eta vs tors. theta energy: -220.220 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: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2584.873175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.873175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.005072 (E_RNA) where: Base-Base interactions energy: -1849.500 where: short stacking energy: -792.784 Base-Backbone interact. energy: -3.037 local terms energy: -739.468838 where: bonds (distance) C4'-P energy: -125.090 bonds (distance) P-C4' energy: -120.731 flat angles C4'-P-C4' energy: -150.203 flat angles P-C4'-P energy: -107.562 tors. eta vs tors. theta energy: -235.883 Dist. restrs. and SS energy: 7.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -2558.602238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.602238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.772403 (E_RNA) where: Base-Base interactions energy: -1851.099 where: short stacking energy: -747.900 Base-Backbone interact. energy: -1.139 local terms energy: -711.534843 where: bonds (distance) C4'-P energy: -125.187 bonds (distance) P-C4' energy: -126.763 flat angles C4'-P-C4' energy: -146.478 flat angles P-C4'-P energy: -94.768 tors. eta vs tors. theta energy: -218.340 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -2431.428578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.428578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.298099 (E_RNA) where: Base-Base interactions energy: -1743.493 where: short stacking energy: -709.519 Base-Backbone interact. energy: -1.983 local terms energy: -692.822031 where: bonds (distance) C4'-P energy: -136.111 bonds (distance) P-C4' energy: -111.547 flat angles C4'-P-C4' energy: -149.663 flat angles P-C4'-P energy: -104.776 tors. eta vs tors. theta energy: -190.725 Dist. restrs. and SS energy: 6.870 (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: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -2286.525905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.525905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.672722 (E_RNA) where: Base-Base interactions energy: -1652.159 where: short stacking energy: -700.440 Base-Backbone interact. energy: 1.019 local terms energy: -650.532946 where: bonds (distance) C4'-P energy: -106.012 bonds (distance) P-C4' energy: -110.341 flat angles C4'-P-C4' energy: -143.041 flat angles P-C4'-P energy: -102.226 tors. eta vs tors. theta energy: -188.913 Dist. restrs. and SS energy: 15.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -2309.849843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.849843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.834139 (E_RNA) where: Base-Base interactions energy: -1685.095 where: short stacking energy: -695.026 Base-Backbone interact. energy: -2.501 local terms energy: -627.238103 where: bonds (distance) C4'-P energy: -108.596 bonds (distance) P-C4' energy: -111.397 flat angles C4'-P-C4' energy: -150.019 flat angles P-C4'-P energy: -81.572 tors. eta vs tors. theta energy: -175.655 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -2223.790900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.790900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.652717 (E_RNA) where: Base-Base interactions energy: -1599.529 where: short stacking energy: -661.514 Base-Backbone interact. energy: -2.192 local terms energy: -628.930808 where: bonds (distance) C4'-P energy: -95.224 bonds (distance) P-C4' energy: -97.971 flat angles C4'-P-C4' energy: -146.325 flat angles P-C4'-P energy: -93.929 tors. eta vs tors. theta energy: -195.482 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -2086.877623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.877623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.315467 (E_RNA) where: Base-Base interactions energy: -1528.692 where: short stacking energy: -618.411 Base-Backbone interact. energy: -2.440 local terms energy: -580.183505 where: bonds (distance) C4'-P energy: -117.919 bonds (distance) P-C4' energy: -113.823 flat angles C4'-P-C4' energy: -133.667 flat angles P-C4'-P energy: -51.666 tors. eta vs tors. theta energy: -163.109 Dist. restrs. and SS energy: 24.438 (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: 107 Temperature: 0.900000 Total energy: -2771.245235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.245235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.471002 (E_RNA) where: Base-Base interactions energy: -1989.894 where: short stacking energy: -838.500 Base-Backbone interact. energy: 0.858 local terms energy: -793.435073 where: bonds (distance) C4'-P energy: -143.673 bonds (distance) P-C4' energy: -131.094 flat angles C4'-P-C4' energy: -165.868 flat angles P-C4'-P energy: -116.059 tors. eta vs tors. theta energy: -236.741 Dist. restrs. and SS energy: 11.226 (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: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2690.318999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.318999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.407955 (E_RNA) where: Base-Base interactions energy: -1908.792 where: short stacking energy: -800.059 Base-Backbone interact. energy: 1.298 local terms energy: -791.914001 where: bonds (distance) C4'-P energy: -134.929 bonds (distance) P-C4' energy: -140.478 flat angles C4'-P-C4' energy: -165.621 flat angles P-C4'-P energy: -115.700 tors. eta vs tors. theta energy: -235.187 Dist. restrs. and SS energy: 9.089 (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: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2694.046072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.046072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.507897 (E_RNA) where: Base-Base interactions energy: -1921.277 where: short stacking energy: -798.697 Base-Backbone interact. energy: -2.978 local terms energy: -773.252877 where: bonds (distance) C4'-P energy: -136.040 bonds (distance) P-C4' energy: -126.449 flat angles C4'-P-C4' energy: -165.184 flat angles P-C4'-P energy: -115.478 tors. eta vs tors. theta energy: -230.102 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2620.499329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.499329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.988864 (E_RNA) where: Base-Base interactions energy: -1860.542 where: short stacking energy: -780.229 Base-Backbone interact. energy: -0.402 local terms energy: -764.044547 where: bonds (distance) C4'-P energy: -136.185 bonds (distance) P-C4' energy: -133.587 flat angles C4'-P-C4' energy: -156.921 flat angles P-C4'-P energy: -111.022 tors. eta vs tors. theta energy: -226.329 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -2505.913815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.913815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.926406 (E_RNA) where: Base-Base interactions energy: -1767.818 where: short stacking energy: -745.340 Base-Backbone interact. energy: 0.407 local terms energy: -750.515588 where: bonds (distance) C4'-P energy: -130.374 bonds (distance) P-C4' energy: -130.384 flat angles C4'-P-C4' energy: -159.191 flat angles P-C4'-P energy: -103.010 tors. eta vs tors. theta energy: -227.556 Dist. restrs. and SS energy: 12.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -2422.096561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.096561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.542292 (E_RNA) where: Base-Base interactions energy: -1739.517 where: short stacking energy: -719.313 Base-Backbone interact. energy: -1.948 local terms energy: -689.077373 where: bonds (distance) C4'-P energy: -114.567 bonds (distance) P-C4' energy: -127.229 flat angles C4'-P-C4' energy: -142.628 flat angles P-C4'-P energy: -91.997 tors. eta vs tors. theta energy: -212.656 Dist. restrs. and SS energy: 8.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -2383.240089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.240089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.915346 (E_RNA) where: Base-Base interactions energy: -1716.394 where: short stacking energy: -731.775 Base-Backbone interact. energy: -1.252 local terms energy: -683.269572 where: bonds (distance) C4'-P energy: -127.434 bonds (distance) P-C4' energy: -105.241 flat angles C4'-P-C4' energy: -145.044 flat angles P-C4'-P energy: -92.117 tors. eta vs tors. theta energy: -213.434 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: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -2257.902655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.902655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.932321 (E_RNA) where: Base-Base interactions energy: -1608.626 where: short stacking energy: -686.276 Base-Backbone interact. energy: 0.123 local terms energy: -656.428943 where: bonds (distance) C4'-P energy: -100.480 bonds (distance) P-C4' energy: -127.237 flat angles C4'-P-C4' energy: -143.013 flat angles P-C4'-P energy: -82.759 tors. eta vs tors. theta energy: -202.941 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: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -2220.860270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.860270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.914962 (E_RNA) where: Base-Base interactions energy: -1603.606 where: short stacking energy: -640.980 Base-Backbone interact. energy: 2.767 local terms energy: -625.075612 where: bonds (distance) C4'-P energy: -111.931 bonds (distance) P-C4' energy: -112.468 flat angles C4'-P-C4' energy: -121.386 flat angles P-C4'-P energy: -95.670 tors. eta vs tors. theta energy: -183.621 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -2044.757943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.757943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.398566 (E_RNA) where: Base-Base interactions energy: -1481.321 where: short stacking energy: -618.335 Base-Backbone interact. energy: -0.263 local terms energy: -586.814745 where: bonds (distance) C4'-P energy: -98.588 bonds (distance) P-C4' energy: -106.495 flat angles C4'-P-C4' energy: -130.030 flat angles P-C4'-P energy: -70.092 tors. eta vs tors. theta energy: -181.611 Dist. restrs. and SS energy: 23.641 (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: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2763.262072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.262072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.527070 (E_RNA) where: Base-Base interactions energy: -1968.255 where: short stacking energy: -814.909 Base-Backbone interact. energy: -1.823 local terms energy: -802.448625 where: bonds (distance) C4'-P energy: -138.777 bonds (distance) P-C4' energy: -149.329 flat angles C4'-P-C4' energy: -166.215 flat angles P-C4'-P energy: -106.992 tors. eta vs tors. theta energy: -241.135 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2658.058000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.058000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.737116 (E_RNA) where: Base-Base interactions energy: -1881.218 where: short stacking energy: -808.183 Base-Backbone interact. energy: -1.534 local terms energy: -783.985236 where: bonds (distance) C4'-P energy: -127.763 bonds (distance) P-C4' energy: -146.670 flat angles C4'-P-C4' energy: -161.109 flat angles P-C4'-P energy: -118.140 tors. eta vs tors. theta energy: -230.304 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2640.629702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.629702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.482354 (E_RNA) where: Base-Base interactions energy: -1891.781 where: short stacking energy: -788.472 Base-Backbone interact. energy: -1.448 local terms energy: -750.253443 where: bonds (distance) C4'-P energy: -138.705 bonds (distance) P-C4' energy: -139.379 flat angles C4'-P-C4' energy: -154.241 flat angles P-C4'-P energy: -106.600 tors. eta vs tors. theta energy: -211.328 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2615.202485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.202485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.149548 (E_RNA) where: Base-Base interactions energy: -1872.532 where: short stacking energy: -767.287 Base-Backbone interact. energy: -5.758 local terms energy: -740.859667 where: bonds (distance) C4'-P energy: -116.481 bonds (distance) P-C4' energy: -136.485 flat angles C4'-P-C4' energy: -160.909 flat angles P-C4'-P energy: -102.511 tors. eta vs tors. theta energy: -224.475 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -2485.965006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.965006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.989480 (E_RNA) where: Base-Base interactions energy: -1774.099 where: short stacking energy: -729.476 Base-Backbone interact. energy: -1.933 local terms energy: -717.957440 where: bonds (distance) C4'-P energy: -123.252 bonds (distance) P-C4' energy: -127.953 flat angles C4'-P-C4' energy: -154.903 flat angles P-C4'-P energy: -99.415 tors. eta vs tors. theta energy: -212.434 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -2450.461572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.461572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.775498 (E_RNA) where: Base-Base interactions energy: -1742.931 where: short stacking energy: -743.963 Base-Backbone interact. energy: -0.667 local terms energy: -714.177964 where: bonds (distance) C4'-P energy: -116.793 bonds (distance) P-C4' energy: -112.222 flat angles C4'-P-C4' energy: -152.309 flat angles P-C4'-P energy: -108.537 tors. eta vs tors. theta energy: -224.317 Dist. restrs. and SS energy: 7.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -2337.423665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.423665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.422074 (E_RNA) where: Base-Base interactions energy: -1679.077 where: short stacking energy: -711.194 Base-Backbone interact. energy: -1.699 local terms energy: -670.646543 where: bonds (distance) C4'-P energy: -119.173 bonds (distance) P-C4' energy: -122.457 flat angles C4'-P-C4' energy: -141.125 flat angles P-C4'-P energy: -81.193 tors. eta vs tors. theta energy: -206.698 Dist. restrs. and SS energy: 13.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -2223.289899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.289899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.221202 (E_RNA) where: Base-Base interactions energy: -1580.769 where: short stacking energy: -669.501 Base-Backbone interact. energy: 2.361 local terms energy: -649.814069 where: bonds (distance) C4'-P energy: -118.420 bonds (distance) P-C4' energy: -99.446 flat angles C4'-P-C4' energy: -142.839 flat angles P-C4'-P energy: -98.143 tors. eta vs tors. theta energy: -190.966 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -2243.739688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.739688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.454905 (E_RNA) where: Base-Base interactions energy: -1598.269 where: short stacking energy: -640.585 Base-Backbone interact. energy: -2.542 local terms energy: -648.643900 where: bonds (distance) C4'-P energy: -128.826 bonds (distance) P-C4' energy: -116.915 flat angles C4'-P-C4' energy: -144.235 flat angles P-C4'-P energy: -86.575 tors. eta vs tors. theta energy: -172.094 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -2100.190756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.190756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.185164 (E_RNA) where: Base-Base interactions energy: -1534.792 where: short stacking energy: -627.543 Base-Backbone interact. energy: 0.635 local terms energy: -590.027958 where: bonds (distance) C4'-P energy: -103.934 bonds (distance) P-C4' energy: -116.800 flat angles C4'-P-C4' energy: -122.131 flat angles P-C4'-P energy: -73.858 tors. eta vs tors. theta energy: -173.304 Dist. restrs. and SS energy: 23.994 (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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2790.173035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.173035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.436669 (E_RNA) where: Base-Base interactions energy: -1972.629 where: short stacking energy: -832.060 Base-Backbone interact. energy: -2.403 local terms energy: -825.405085 where: bonds (distance) C4'-P energy: -146.044 bonds (distance) P-C4' energy: -149.701 flat angles C4'-P-C4' energy: -177.789 flat angles P-C4'-P energy: -100.299 tors. eta vs tors. theta energy: -251.572 Dist. restrs. and SS energy: 10.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2684.182158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.182158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.898508 (E_RNA) where: Base-Base interactions energy: -1906.373 where: short stacking energy: -805.175 Base-Backbone interact. energy: -2.032 local terms energy: -778.494003 where: bonds (distance) C4'-P energy: -143.639 bonds (distance) P-C4' energy: -142.534 flat angles C4'-P-C4' energy: -164.545 flat angles P-C4'-P energy: -101.189 tors. eta vs tors. theta energy: -226.587 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2626.381589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.381589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.816103 (E_RNA) where: Base-Base interactions energy: -1861.357 where: short stacking energy: -787.194 Base-Backbone interact. energy: -2.705 local terms energy: -770.754049 where: bonds (distance) C4'-P energy: -126.057 bonds (distance) P-C4' energy: -132.988 flat angles C4'-P-C4' energy: -167.038 flat angles P-C4'-P energy: -107.740 tors. eta vs tors. theta energy: -236.931 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2571.661045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.661045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.054353 (E_RNA) where: Base-Base interactions energy: -1842.333 where: short stacking energy: -776.496 Base-Backbone interact. energy: -2.345 local terms energy: -731.376405 where: bonds (distance) C4'-P energy: -130.334 bonds (distance) P-C4' energy: -124.410 flat angles C4'-P-C4' energy: -151.284 flat angles P-C4'-P energy: -107.916 tors. eta vs tors. theta energy: -217.432 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: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2470.765530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.765530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.291668 (E_RNA) where: Base-Base interactions energy: -1757.226 where: short stacking energy: -742.276 Base-Backbone interact. energy: 1.543 local terms energy: -726.609330 where: bonds (distance) C4'-P energy: -122.736 bonds (distance) P-C4' energy: -127.091 flat angles C4'-P-C4' energy: -154.814 flat angles P-C4'-P energy: -108.423 tors. eta vs tors. theta energy: -213.546 Dist. restrs. and SS energy: 11.526 (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: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -2428.200723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.200723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.437472 (E_RNA) where: Base-Base interactions energy: -1764.452 where: short stacking energy: -728.165 Base-Backbone interact. energy: -1.728 local terms energy: -673.257214 where: bonds (distance) C4'-P energy: -107.027 bonds (distance) P-C4' energy: -116.173 flat angles C4'-P-C4' energy: -144.275 flat angles P-C4'-P energy: -97.759 tors. eta vs tors. theta energy: -208.023 Dist. restrs. and SS energy: 11.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -2353.547692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.547692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.846019 (E_RNA) where: Base-Base interactions energy: -1717.920 where: short stacking energy: -744.466 Base-Backbone interact. energy: -2.399 local terms energy: -648.527616 where: bonds (distance) C4'-P energy: -94.958 bonds (distance) P-C4' energy: -117.562 flat angles C4'-P-C4' energy: -145.332 flat angles P-C4'-P energy: -88.069 tors. eta vs tors. theta energy: -202.606 Dist. restrs. and SS energy: 15.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -2290.363732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.363732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.655027 (E_RNA) where: Base-Base interactions energy: -1647.907 where: short stacking energy: -688.628 Base-Backbone interact. energy: 1.758 local terms energy: -649.505895 where: bonds (distance) C4'-P energy: -122.383 bonds (distance) P-C4' energy: -118.234 flat angles C4'-P-C4' energy: -130.524 flat angles P-C4'-P energy: -86.724 tors. eta vs tors. theta energy: -191.641 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -2174.162309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.162309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.530980 (E_RNA) where: Base-Base interactions energy: -1538.217 where: short stacking energy: -639.891 Base-Backbone interact. energy: -1.607 local terms energy: -642.707680 where: bonds (distance) C4'-P energy: -123.335 bonds (distance) P-C4' energy: -110.942 flat angles C4'-P-C4' energy: -142.332 flat angles P-C4'-P energy: -78.802 tors. eta vs tors. theta energy: -187.297 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -2070.581917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.581917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.446403 (E_RNA) where: Base-Base interactions energy: -1516.609 where: short stacking energy: -623.847 Base-Backbone interact. energy: -4.561 local terms energy: -568.276378 where: bonds (distance) C4'-P energy: -95.381 bonds (distance) P-C4' energy: -92.529 flat angles C4'-P-C4' energy: -135.459 flat angles P-C4'-P energy: -69.361 tors. eta vs tors. theta energy: -175.546 Dist. restrs. and SS energy: 18.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2749.478292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.478292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.121851 (E_RNA) where: Base-Base interactions energy: -1967.470 where: short stacking energy: -812.380 Base-Backbone interact. energy: -1.604 local terms energy: -790.047954 where: bonds (distance) C4'-P energy: -136.937 bonds (distance) P-C4' energy: -134.696 flat angles C4'-P-C4' energy: -167.784 flat angles P-C4'-P energy: -110.219 tors. eta vs tors. theta energy: -240.412 Dist. restrs. and SS energy: 9.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2693.799548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.799548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.044277 (E_RNA) where: Base-Base interactions energy: -1916.636 where: short stacking energy: -783.060 Base-Backbone interact. energy: -1.081 local terms energy: -778.326436 where: bonds (distance) C4'-P energy: -140.386 bonds (distance) P-C4' energy: -140.439 flat angles C4'-P-C4' energy: -172.132 flat angles P-C4'-P energy: -106.840 tors. eta vs tors. theta energy: -218.530 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2672.661177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.661177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.971644 (E_RNA) where: Base-Base interactions energy: -1909.196 where: short stacking energy: -805.736 Base-Backbone interact. energy: -2.608 local terms energy: -764.167585 where: bonds (distance) C4'-P energy: -121.116 bonds (distance) P-C4' energy: -143.578 flat angles C4'-P-C4' energy: -164.383 flat angles P-C4'-P energy: -107.725 tors. eta vs tors. theta energy: -227.366 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2578.485099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.485099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.619131 (E_RNA) where: Base-Base interactions energy: -1843.360 where: short stacking energy: -756.985 Base-Backbone interact. energy: -2.938 local terms energy: -741.320656 where: bonds (distance) C4'-P energy: -129.639 bonds (distance) P-C4' energy: -138.783 flat angles C4'-P-C4' energy: -154.779 flat angles P-C4'-P energy: -103.585 tors. eta vs tors. theta energy: -214.534 Dist. restrs. and SS energy: 9.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -2466.584299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.584299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.508190 (E_RNA) where: Base-Base interactions energy: -1767.620 where: short stacking energy: -730.279 Base-Backbone interact. energy: -2.741 local terms energy: -704.146861 where: bonds (distance) C4'-P energy: -121.980 bonds (distance) P-C4' energy: -132.590 flat angles C4'-P-C4' energy: -145.245 flat angles P-C4'-P energy: -80.577 tors. eta vs tors. theta energy: -223.755 Dist. restrs. and SS energy: 7.924 (S_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: 110 Temperature: 1.150000 Total energy: -2440.820373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.820373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.279040 (E_RNA) where: Base-Base interactions energy: -1739.987 where: short stacking energy: -729.686 Base-Backbone interact. energy: -1.567 local terms energy: -708.724401 where: bonds (distance) C4'-P energy: -118.871 bonds (distance) P-C4' energy: -119.366 flat angles C4'-P-C4' energy: -152.132 flat angles P-C4'-P energy: -94.103 tors. eta vs tors. theta energy: -224.252 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -2392.067054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.067054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.275907 (E_RNA) where: Base-Base interactions energy: -1696.819 where: short stacking energy: -695.182 Base-Backbone interact. energy: -2.368 local terms energy: -708.088673 where: bonds (distance) C4'-P energy: -120.122 bonds (distance) P-C4' energy: -135.763 flat angles C4'-P-C4' energy: -155.384 flat angles P-C4'-P energy: -97.878 tors. eta vs tors. theta energy: -198.941 Dist. restrs. and SS energy: 15.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -2292.439571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.439571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.118128 (E_RNA) where: Base-Base interactions energy: -1647.899 where: short stacking energy: -654.606 Base-Backbone interact. energy: -0.990 local terms energy: -646.228945 where: bonds (distance) C4'-P energy: -130.524 bonds (distance) P-C4' energy: -117.323 flat angles C4'-P-C4' energy: -123.912 flat angles P-C4'-P energy: -83.175 tors. eta vs tors. theta energy: -191.294 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -2195.389941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.389941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.457843 (E_RNA) where: Base-Base interactions energy: -1565.226 where: short stacking energy: -676.567 Base-Backbone interact. energy: 1.163 local terms energy: -643.395186 where: bonds (distance) C4'-P energy: -115.899 bonds (distance) P-C4' energy: -116.501 flat angles C4'-P-C4' energy: -137.770 flat angles P-C4'-P energy: -88.206 tors. eta vs tors. theta energy: -185.019 Dist. restrs. and SS energy: 12.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -2102.476917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.476917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.666634 (E_RNA) where: Base-Base interactions energy: -1518.277 where: short stacking energy: -638.006 Base-Backbone interact. energy: -4.504 local terms energy: -590.885253 where: bonds (distance) C4'-P energy: -97.743 bonds (distance) P-C4' energy: -116.436 flat angles C4'-P-C4' energy: -131.899 flat angles P-C4'-P energy: -80.270 tors. eta vs tors. theta energy: -164.538 Dist. restrs. and SS energy: 11.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2768.605979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.605979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.848519 (E_RNA) where: Base-Base interactions energy: -1992.682 where: short stacking energy: -820.846 Base-Backbone interact. energy: -2.965 local terms energy: -782.202156 where: bonds (distance) C4'-P energy: -151.918 bonds (distance) P-C4' energy: -118.559 flat angles C4'-P-C4' energy: -163.694 flat angles P-C4'-P energy: -99.740 tors. eta vs tors. theta energy: -248.290 Dist. restrs. and SS energy: 9.243 (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: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2696.411842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.411842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.391875 (E_RNA) where: Base-Base interactions energy: -1917.530 where: short stacking energy: -815.713 Base-Backbone interact. energy: -1.018 local terms energy: -780.844092 where: bonds (distance) C4'-P energy: -128.172 bonds (distance) P-C4' energy: -146.164 flat angles C4'-P-C4' energy: -173.244 flat angles P-C4'-P energy: -109.907 tors. eta vs tors. theta energy: -223.358 Dist. restrs. and SS energy: 2.980 (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: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2609.262933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.262933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.583886 (E_RNA) where: Base-Base interactions energy: -1861.731 where: short stacking energy: -746.525 Base-Backbone interact. energy: -4.384 local terms energy: -746.469105 where: bonds (distance) C4'-P energy: -125.816 bonds (distance) P-C4' energy: -137.014 flat angles C4'-P-C4' energy: -159.057 flat angles P-C4'-P energy: -109.504 tors. eta vs tors. theta energy: -215.078 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2583.755807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.755807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.639444 (E_RNA) where: Base-Base interactions energy: -1857.280 where: short stacking energy: -775.336 Base-Backbone interact. energy: -3.333 local terms energy: -731.026008 where: bonds (distance) C4'-P energy: -120.415 bonds (distance) P-C4' energy: -132.944 flat angles C4'-P-C4' energy: -152.612 flat angles P-C4'-P energy: -98.555 tors. eta vs tors. theta energy: -226.500 Dist. restrs. and SS energy: 7.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -2505.055894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.055894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.324061 (E_RNA) where: Base-Base interactions energy: -1783.407 where: short stacking energy: -747.434 Base-Backbone interact. energy: -3.944 local terms energy: -726.972723 where: bonds (distance) C4'-P energy: -136.705 bonds (distance) P-C4' energy: -117.411 flat angles C4'-P-C4' energy: -163.618 flat angles P-C4'-P energy: -93.798 tors. eta vs tors. theta energy: -215.441 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: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -2480.424191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.424191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.286928 (E_RNA) where: Base-Base interactions energy: -1787.475 where: short stacking energy: -772.005 Base-Backbone interact. energy: -3.148 local terms energy: -700.663864 where: bonds (distance) C4'-P energy: -123.297 bonds (distance) P-C4' energy: -104.578 flat angles C4'-P-C4' energy: -153.616 flat angles P-C4'-P energy: -93.535 tors. eta vs tors. theta energy: -225.638 Dist. restrs. and SS energy: 10.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -2378.833426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.833426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.268774 (E_RNA) where: Base-Base interactions energy: -1738.538 where: short stacking energy: -720.258 Base-Backbone interact. energy: 3.434 local terms energy: -658.164001 where: bonds (distance) C4'-P energy: -107.175 bonds (distance) P-C4' energy: -103.320 flat angles C4'-P-C4' energy: -131.580 flat angles P-C4'-P energy: -96.855 tors. eta vs tors. theta energy: -219.233 Dist. restrs. and SS energy: 14.435 (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: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -2306.699950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.699950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.321342 (E_RNA) where: Base-Base interactions energy: -1669.384 where: short stacking energy: -678.893 Base-Backbone interact. energy: -3.391 local terms energy: -639.546202 where: bonds (distance) C4'-P energy: -113.278 bonds (distance) P-C4' energy: -116.442 flat angles C4'-P-C4' energy: -134.719 flat angles P-C4'-P energy: -81.990 tors. eta vs tors. theta energy: -193.117 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -2158.081593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.081593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.247428 (E_RNA) where: Base-Base interactions energy: -1535.737 where: short stacking energy: -623.592 Base-Backbone interact. energy: -0.718 local terms energy: -631.792851 where: bonds (distance) C4'-P energy: -107.443 bonds (distance) P-C4' energy: -124.212 flat angles C4'-P-C4' energy: -145.112 flat angles P-C4'-P energy: -85.963 tors. eta vs tors. theta energy: -169.064 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: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -2094.834831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.834831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.888508 (E_RNA) where: Base-Base interactions energy: -1519.077 where: short stacking energy: -629.095 Base-Backbone interact. energy: 2.716 local terms energy: -590.527030 where: bonds (distance) C4'-P energy: -102.642 bonds (distance) P-C4' energy: -106.268 flat angles C4'-P-C4' energy: -134.764 flat angles P-C4'-P energy: -76.422 tors. eta vs tors. theta energy: -170.431 Dist. restrs. and SS energy: 12.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2775.554841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.554841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.949350 (E_RNA) where: Base-Base interactions energy: -1992.800 where: short stacking energy: -832.349 Base-Backbone interact. energy: -1.162 local terms energy: -789.987362 where: bonds (distance) C4'-P energy: -134.434 bonds (distance) P-C4' energy: -149.606 flat angles C4'-P-C4' energy: -161.730 flat angles P-C4'-P energy: -106.250 tors. eta vs tors. theta energy: -237.967 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2705.802268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.802268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.907007 (E_RNA) where: Base-Base interactions energy: -1952.543 where: short stacking energy: -812.526 Base-Backbone interact. energy: 0.941 local terms energy: -756.304959 where: bonds (distance) C4'-P energy: -138.374 bonds (distance) P-C4' energy: -136.693 flat angles C4'-P-C4' energy: -163.681 flat angles P-C4'-P energy: -92.812 tors. eta vs tors. theta energy: -224.744 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2619.665267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.665267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.717642 (E_RNA) where: Base-Base interactions energy: -1882.623 where: short stacking energy: -793.603 Base-Backbone interact. energy: -0.925 local terms energy: -740.169335 where: bonds (distance) C4'-P energy: -121.478 bonds (distance) P-C4' energy: -142.583 flat angles C4'-P-C4' energy: -156.256 flat angles P-C4'-P energy: -94.158 tors. eta vs tors. theta energy: -225.694 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2557.302524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.302524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.235566 (E_RNA) where: Base-Base interactions energy: -1807.765 where: short stacking energy: -753.908 Base-Backbone interact. energy: -2.656 local terms energy: -755.814088 where: bonds (distance) C4'-P energy: -132.690 bonds (distance) P-C4' energy: -135.363 flat angles C4'-P-C4' energy: -145.164 flat angles P-C4'-P energy: -111.169 tors. eta vs tors. theta energy: -231.428 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -2516.391261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.391261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.366960 (E_RNA) where: Base-Base interactions energy: -1794.416 where: short stacking energy: -781.522 Base-Backbone interact. energy: -2.180 local terms energy: -728.771314 where: bonds (distance) C4'-P energy: -114.069 bonds (distance) P-C4' energy: -126.166 flat angles C4'-P-C4' energy: -165.976 flat angles P-C4'-P energy: -94.207 tors. eta vs tors. theta energy: -228.353 Dist. restrs. and SS energy: 8.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -2413.747919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.747919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.401723 (E_RNA) where: Base-Base interactions energy: -1773.257 where: short stacking energy: -763.660 Base-Backbone interact. energy: -2.679 local terms energy: -649.465968 where: bonds (distance) C4'-P energy: -103.623 bonds (distance) P-C4' energy: -99.000 flat angles C4'-P-C4' energy: -142.641 flat angles P-C4'-P energy: -82.133 tors. eta vs tors. theta energy: -222.068 Dist. restrs. and SS energy: 11.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -2389.168876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.168876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.852783 (E_RNA) where: Base-Base interactions energy: -1703.063 where: short stacking energy: -669.594 Base-Backbone interact. energy: -2.910 local terms energy: -688.879977 where: bonds (distance) C4'-P energy: -126.722 bonds (distance) P-C4' energy: -112.995 flat angles C4'-P-C4' energy: -149.732 flat angles P-C4'-P energy: -99.181 tors. eta vs tors. theta energy: -200.250 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: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -2336.518402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.518402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.538328 (E_RNA) where: Base-Base interactions energy: -1695.753 where: short stacking energy: -713.979 Base-Backbone interact. energy: 3.454 local terms energy: -658.239202 where: bonds (distance) C4'-P energy: -120.496 bonds (distance) P-C4' energy: -111.744 flat angles C4'-P-C4' energy: -129.652 flat angles P-C4'-P energy: -96.069 tors. eta vs tors. theta energy: -200.278 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: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -2147.656878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.656878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.716033 (E_RNA) where: Base-Base interactions energy: -1515.337 where: short stacking energy: -616.072 Base-Backbone interact. energy: -3.525 local terms energy: -639.854258 where: bonds (distance) C4'-P energy: -108.867 bonds (distance) P-C4' energy: -114.445 flat angles C4'-P-C4' energy: -141.215 flat angles P-C4'-P energy: -94.733 tors. eta vs tors. theta energy: -180.594 Dist. restrs. and SS energy: 11.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -2107.265917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.265917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.342347 (E_RNA) where: Base-Base interactions energy: -1539.527 where: short stacking energy: -599.663 Base-Backbone interact. energy: 1.073 local terms energy: -578.888528 where: bonds (distance) C4'-P energy: -107.818 bonds (distance) P-C4' energy: -90.127 flat angles C4'-P-C4' energy: -127.797 flat angles P-C4'-P energy: -81.659 tors. eta vs tors. theta energy: -171.487 Dist. restrs. and SS energy: 10.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2749.874023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.874023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.471266 (E_RNA) where: Base-Base interactions energy: -1960.857 where: short stacking energy: -830.690 Base-Backbone interact. energy: -0.231 local terms energy: -800.382741 where: bonds (distance) C4'-P energy: -132.539 bonds (distance) P-C4' energy: -143.345 flat angles C4'-P-C4' energy: -167.885 flat angles P-C4'-P energy: -115.984 tors. eta vs tors. theta energy: -240.631 Dist. restrs. and SS energy: 11.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2704.636097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.636097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.067726 (E_RNA) where: Base-Base interactions energy: -1936.144 where: short stacking energy: -800.315 Base-Backbone interact. energy: 0.110 local terms energy: -772.033432 where: bonds (distance) C4'-P energy: -135.898 bonds (distance) P-C4' energy: -150.278 flat angles C4'-P-C4' energy: -154.307 flat angles P-C4'-P energy: -102.615 tors. eta vs tors. theta energy: -228.935 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2616.416435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.416435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.114804 (E_RNA) where: Base-Base interactions energy: -1894.614 where: short stacking energy: -789.618 Base-Backbone interact. energy: -3.955 local terms energy: -721.545498 where: bonds (distance) C4'-P energy: -122.202 bonds (distance) P-C4' energy: -114.914 flat angles C4'-P-C4' energy: -157.060 flat angles P-C4'-P energy: -99.449 tors. eta vs tors. theta energy: -227.920 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2562.684592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.684592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.497666 (E_RNA) where: Base-Base interactions energy: -1840.865 where: short stacking energy: -770.751 Base-Backbone interact. energy: -0.910 local terms energy: -730.722156 where: bonds (distance) C4'-P energy: -136.176 bonds (distance) P-C4' energy: -129.219 flat angles C4'-P-C4' energy: -145.195 flat angles P-C4'-P energy: -102.558 tors. eta vs tors. theta energy: -217.575 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -2489.493498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.493498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.775181 (E_RNA) where: Base-Base interactions energy: -1764.858 where: short stacking energy: -754.306 Base-Backbone interact. energy: -1.676 local terms energy: -733.241478 where: bonds (distance) C4'-P energy: -118.771 bonds (distance) P-C4' energy: -129.871 flat angles C4'-P-C4' energy: -158.558 flat angles P-C4'-P energy: -103.018 tors. eta vs tors. theta energy: -223.023 Dist. restrs. and SS energy: 10.282 (S_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: 113 Temperature: 1.150000 Total energy: -2431.246588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.246588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.352558 (E_RNA) where: Base-Base interactions energy: -1755.520 where: short stacking energy: -737.113 Base-Backbone interact. energy: -3.384 local terms energy: -686.449075 where: bonds (distance) C4'-P energy: -109.219 bonds (distance) P-C4' energy: -111.271 flat angles C4'-P-C4' energy: -144.614 flat angles P-C4'-P energy: -110.018 tors. eta vs tors. theta energy: -211.327 Dist. restrs. and SS energy: 14.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -2413.818557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.818557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.752547 (E_RNA) where: Base-Base interactions energy: -1746.055 where: short stacking energy: -712.295 Base-Backbone interact. energy: -1.643 local terms energy: -669.054646 where: bonds (distance) C4'-P energy: -123.041 bonds (distance) P-C4' energy: -126.119 flat angles C4'-P-C4' energy: -139.209 flat angles P-C4'-P energy: -92.854 tors. eta vs tors. theta energy: -187.831 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -2291.498958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.498958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.987867 (E_RNA) where: Base-Base interactions energy: -1636.037 where: short stacking energy: -696.460 Base-Backbone interact. energy: 3.526 local terms energy: -674.476874 where: bonds (distance) C4'-P energy: -112.323 bonds (distance) P-C4' energy: -117.812 flat angles C4'-P-C4' energy: -145.913 flat angles P-C4'-P energy: -93.217 tors. eta vs tors. theta energy: -205.211 Dist. restrs. and SS energy: 15.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -2140.965011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.965011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.244906 (E_RNA) where: Base-Base interactions energy: -1551.870 where: short stacking energy: -640.169 Base-Backbone interact. energy: -1.164 local terms energy: -599.211146 where: bonds (distance) C4'-P energy: -112.013 bonds (distance) P-C4' energy: -104.203 flat angles C4'-P-C4' energy: -134.039 flat angles P-C4'-P energy: -78.979 tors. eta vs tors. theta energy: -169.977 Dist. restrs. and SS energy: 11.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -2095.397190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.397190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.501276 (E_RNA) where: Base-Base interactions energy: -1557.867 where: short stacking energy: -635.705 Base-Backbone interact. energy: -3.018 local terms energy: -545.616220 where: bonds (distance) C4'-P energy: -115.015 bonds (distance) P-C4' energy: -86.328 flat angles C4'-P-C4' energy: -112.615 flat angles P-C4'-P energy: -65.313 tors. eta vs tors. theta energy: -166.345 Dist. restrs. and SS energy: 11.104 (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: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2777.892984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.892984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.242151 (E_RNA) where: Base-Base interactions energy: -1975.772 where: short stacking energy: -821.193 Base-Backbone interact. energy: -1.476 local terms energy: -809.993583 where: bonds (distance) C4'-P energy: -137.750 bonds (distance) P-C4' energy: -152.511 flat angles C4'-P-C4' energy: -162.115 flat angles P-C4'-P energy: -112.111 tors. eta vs tors. theta energy: -245.507 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: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2699.366334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.366334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.952653 (E_RNA) where: Base-Base interactions energy: -1924.171 where: short stacking energy: -786.523 Base-Backbone interact. energy: -2.149 local terms energy: -777.632778 where: bonds (distance) C4'-P energy: -146.020 bonds (distance) P-C4' energy: -142.285 flat angles C4'-P-C4' energy: -150.721 flat angles P-C4'-P energy: -112.156 tors. eta vs tors. theta energy: -226.451 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: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2625.204374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.204374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.288262 (E_RNA) where: Base-Base interactions energy: -1886.534 where: short stacking energy: -781.607 Base-Backbone interact. energy: -2.938 local terms energy: -739.815833 where: bonds (distance) C4'-P energy: -128.407 bonds (distance) P-C4' energy: -129.807 flat angles C4'-P-C4' energy: -156.974 flat angles P-C4'-P energy: -112.785 tors. eta vs tors. theta energy: -211.843 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2562.706832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.706832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.042171 (E_RNA) where: Base-Base interactions energy: -1827.405 where: short stacking energy: -774.634 Base-Backbone interact. energy: -3.413 local terms energy: -742.223826 where: bonds (distance) C4'-P energy: -130.925 bonds (distance) P-C4' energy: -128.490 flat angles C4'-P-C4' energy: -153.082 flat angles P-C4'-P energy: -105.455 tors. eta vs tors. theta energy: -224.272 Dist. restrs. and SS energy: 10.335 (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: 114 Temperature: 1.100000 Total energy: -2503.368064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.368064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.480409 (E_RNA) where: Base-Base interactions energy: -1810.300 where: short stacking energy: -742.010 Base-Backbone interact. energy: -1.573 local terms energy: -698.607054 where: bonds (distance) C4'-P energy: -108.761 bonds (distance) P-C4' energy: -133.187 flat angles C4'-P-C4' energy: -150.722 flat angles P-C4'-P energy: -85.656 tors. eta vs tors. theta energy: -220.281 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -2430.001603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.001603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.381904 (E_RNA) where: Base-Base interactions energy: -1724.964 where: short stacking energy: -712.191 Base-Backbone interact. energy: 0.367 local terms energy: -717.785214 where: bonds (distance) C4'-P energy: -112.020 bonds (distance) P-C4' energy: -129.909 flat angles C4'-P-C4' energy: -158.827 flat angles P-C4'-P energy: -97.913 tors. eta vs tors. theta energy: -219.117 Dist. restrs. and SS energy: 12.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -2362.987340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.987340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.832652 (E_RNA) where: Base-Base interactions energy: -1702.354 where: short stacking energy: -696.518 Base-Backbone interact. energy: -2.839 local terms energy: -662.639412 where: bonds (distance) C4'-P energy: -123.738 bonds (distance) P-C4' energy: -133.313 flat angles C4'-P-C4' energy: -133.432 flat angles P-C4'-P energy: -81.247 tors. eta vs tors. theta energy: -190.909 Dist. restrs. and SS energy: 4.845 (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: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -2275.807670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.807670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.741113 (E_RNA) where: Base-Base interactions energy: -1666.236 where: short stacking energy: -703.944 Base-Backbone interact. energy: -2.435 local terms energy: -628.070778 where: bonds (distance) C4'-P energy: -99.234 bonds (distance) P-C4' energy: -111.835 flat angles C4'-P-C4' energy: -128.667 flat angles P-C4'-P energy: -87.721 tors. eta vs tors. theta energy: -200.614 Dist. restrs. and SS energy: 20.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -2147.855855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.855855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.673318 (E_RNA) where: Base-Base interactions energy: -1551.735 where: short stacking energy: -616.499 Base-Backbone interact. energy: -1.711 local terms energy: -602.227330 where: bonds (distance) C4'-P energy: -110.973 bonds (distance) P-C4' energy: -102.280 flat angles C4'-P-C4' energy: -138.130 flat angles P-C4'-P energy: -92.404 tors. eta vs tors. theta energy: -158.440 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -2120.785687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.785687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.657922 (E_RNA) where: Base-Base interactions energy: -1540.259 where: short stacking energy: -623.894 Base-Backbone interact. energy: -1.983 local terms energy: -593.415855 where: bonds (distance) C4'-P energy: -93.578 bonds (distance) P-C4' energy: -106.836 flat angles C4'-P-C4' energy: -135.587 flat angles P-C4'-P energy: -77.258 tors. eta vs tors. theta energy: -180.158 Dist. restrs. and SS energy: 14.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2774.111288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.111288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.824466 (E_RNA) where: Base-Base interactions energy: -1953.691 where: short stacking energy: -824.850 Base-Backbone interact. energy: -3.868 local terms energy: -827.265206 where: bonds (distance) C4'-P energy: -153.452 bonds (distance) P-C4' energy: -152.456 flat angles C4'-P-C4' energy: -177.821 flat angles P-C4'-P energy: -102.460 tors. eta vs tors. theta energy: -241.077 Dist. restrs. and SS energy: 10.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2731.902408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.902408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.533723 (E_RNA) where: Base-Base interactions energy: -1938.780 where: short stacking energy: -817.547 Base-Backbone interact. energy: -1.225 local terms energy: -795.529227 where: bonds (distance) C4'-P energy: -132.407 bonds (distance) P-C4' energy: -142.227 flat angles C4'-P-C4' energy: -170.432 flat angles P-C4'-P energy: -104.803 tors. eta vs tors. theta energy: -245.660 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2613.182407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.182407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.081107 (E_RNA) where: Base-Base interactions energy: -1867.446 where: short stacking energy: -793.729 Base-Backbone interact. energy: -1.315 local terms energy: -747.319761 where: bonds (distance) C4'-P energy: -131.243 bonds (distance) P-C4' energy: -125.473 flat angles C4'-P-C4' energy: -156.642 flat angles P-C4'-P energy: -108.533 tors. eta vs tors. theta energy: -225.429 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2542.461962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.461962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.149189 (E_RNA) where: Base-Base interactions energy: -1786.672 where: short stacking energy: -774.985 Base-Backbone interact. energy: -4.317 local terms energy: -761.160238 where: bonds (distance) C4'-P energy: -139.008 bonds (distance) P-C4' energy: -142.664 flat angles C4'-P-C4' energy: -145.862 flat angles P-C4'-P energy: -115.120 tors. eta vs tors. theta energy: -218.506 Dist. restrs. and SS energy: 9.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -2494.448569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.448569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.520622 (E_RNA) where: Base-Base interactions energy: -1770.998 where: short stacking energy: -751.496 Base-Backbone interact. energy: -2.591 local terms energy: -730.930805 where: bonds (distance) C4'-P energy: -132.557 bonds (distance) P-C4' energy: -128.147 flat angles C4'-P-C4' energy: -143.607 flat angles P-C4'-P energy: -100.674 tors. eta vs tors. theta energy: -225.946 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -2423.400587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.400587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.545717 (E_RNA) where: Base-Base interactions energy: -1737.745 where: short stacking energy: -719.732 Base-Backbone interact. energy: -0.287 local terms energy: -697.513793 where: bonds (distance) C4'-P energy: -129.126 bonds (distance) P-C4' energy: -121.714 flat angles C4'-P-C4' energy: -138.358 flat angles P-C4'-P energy: -97.844 tors. eta vs tors. theta energy: -210.471 Dist. restrs. and SS energy: 12.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -2389.919306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.919306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.764029 (E_RNA) where: Base-Base interactions energy: -1722.441 where: short stacking energy: -692.076 Base-Backbone interact. energy: -3.141 local terms energy: -671.182152 where: bonds (distance) C4'-P energy: -107.525 bonds (distance) P-C4' energy: -139.859 flat angles C4'-P-C4' energy: -150.705 flat angles P-C4'-P energy: -74.360 tors. eta vs tors. theta energy: -198.734 Dist. restrs. and SS energy: 6.845 (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: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -2283.296808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.296808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.297188 (E_RNA) where: Base-Base interactions energy: -1624.022 where: short stacking energy: -674.437 Base-Backbone interact. energy: -0.186 local terms energy: -674.088878 where: bonds (distance) C4'-P energy: -121.044 bonds (distance) P-C4' energy: -113.535 flat angles C4'-P-C4' energy: -145.507 flat angles P-C4'-P energy: -87.573 tors. eta vs tors. theta energy: -206.430 Dist. restrs. and SS energy: 15.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -2230.783347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.783347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.209006 (E_RNA) where: Base-Base interactions energy: -1590.495 where: short stacking energy: -646.630 Base-Backbone interact. energy: -1.707 local terms energy: -645.006905 where: bonds (distance) C4'-P energy: -113.129 bonds (distance) P-C4' energy: -116.194 flat angles C4'-P-C4' energy: -140.444 flat angles P-C4'-P energy: -83.824 tors. eta vs tors. theta energy: -191.415 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -2112.052537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.052537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.840677 (E_RNA) where: Base-Base interactions energy: -1527.840 where: short stacking energy: -631.490 Base-Backbone interact. energy: 7.636 local terms energy: -604.636674 where: bonds (distance) C4'-P energy: -90.082 bonds (distance) P-C4' energy: -127.510 flat angles C4'-P-C4' energy: -136.472 flat angles P-C4'-P energy: -80.855 tors. eta vs tors. theta energy: -169.719 Dist. restrs. and SS energy: 12.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2741.419275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.419275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.697491 (E_RNA) where: Base-Base interactions energy: -1939.255 where: short stacking energy: -813.291 Base-Backbone interact. energy: -4.070 local terms energy: -801.372418 where: bonds (distance) C4'-P energy: -147.608 bonds (distance) P-C4' energy: -140.692 flat angles C4'-P-C4' energy: -163.583 flat angles P-C4'-P energy: -110.839 tors. eta vs tors. theta energy: -238.649 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2728.178176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.178176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.975585 (E_RNA) where: Base-Base interactions energy: -1945.737 where: short stacking energy: -850.667 Base-Backbone interact. energy: -1.425 local terms energy: -791.813506 where: bonds (distance) C4'-P energy: -123.905 bonds (distance) P-C4' energy: -145.610 flat angles C4'-P-C4' energy: -167.694 flat angles P-C4'-P energy: -108.717 tors. eta vs tors. theta energy: -245.886 Dist. restrs. and SS energy: 10.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2652.257899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.257899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.910389 (E_RNA) where: Base-Base interactions energy: -1901.284 where: short stacking energy: -786.105 Base-Backbone interact. energy: -3.044 local terms energy: -750.582002 where: bonds (distance) C4'-P energy: -123.382 bonds (distance) P-C4' energy: -136.782 flat angles C4'-P-C4' energy: -162.056 flat angles P-C4'-P energy: -108.811 tors. eta vs tors. theta energy: -219.552 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2560.952315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.952315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.881269 (E_RNA) where: Base-Base interactions energy: -1834.698 where: short stacking energy: -761.656 Base-Backbone interact. energy: -3.619 local terms energy: -729.563948 where: bonds (distance) C4'-P energy: -115.723 bonds (distance) P-C4' energy: -131.514 flat angles C4'-P-C4' energy: -160.405 flat angles P-C4'-P energy: -106.582 tors. eta vs tors. theta energy: -215.340 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -2516.219388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.219388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.568250 (E_RNA) where: Base-Base interactions energy: -1787.683 where: short stacking energy: -758.973 Base-Backbone interact. energy: -2.057 local terms energy: -735.828482 where: bonds (distance) C4'-P energy: -132.207 bonds (distance) P-C4' energy: -121.782 flat angles C4'-P-C4' energy: -151.497 flat angles P-C4'-P energy: -109.500 tors. eta vs tors. theta energy: -220.842 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: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -2396.860946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.860946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.608106 (E_RNA) where: Base-Base interactions energy: -1723.033 where: short stacking energy: -703.321 Base-Backbone interact. energy: -1.332 local terms energy: -680.242617 where: bonds (distance) C4'-P energy: -107.520 bonds (distance) P-C4' energy: -118.725 flat angles C4'-P-C4' energy: -154.328 flat angles P-C4'-P energy: -104.676 tors. eta vs tors. theta energy: -194.995 Dist. restrs. and SS energy: 7.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -2364.359782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.359782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.042557 (E_RNA) where: Base-Base interactions energy: -1725.257 where: short stacking energy: -698.931 Base-Backbone interact. energy: -1.797 local terms energy: -640.988844 where: bonds (distance) C4'-P energy: -121.688 bonds (distance) P-C4' energy: -99.363 flat angles C4'-P-C4' energy: -148.353 flat angles P-C4'-P energy: -90.190 tors. eta vs tors. theta energy: -181.394 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -2223.396682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.396682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.122008 (E_RNA) where: Base-Base interactions energy: -1593.182 where: short stacking energy: -681.459 Base-Backbone interact. energy: -1.492 local terms energy: -644.447802 where: bonds (distance) C4'-P energy: -120.307 bonds (distance) P-C4' energy: -107.929 flat angles C4'-P-C4' energy: -137.765 flat angles P-C4'-P energy: -85.691 tors. eta vs tors. theta energy: -192.756 Dist. restrs. and SS energy: 15.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -2222.060916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.060916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.024175 (E_RNA) where: Base-Base interactions energy: -1607.497 where: short stacking energy: -672.825 Base-Backbone interact. energy: 3.020 local terms energy: -628.547177 where: bonds (distance) C4'-P energy: -102.207 bonds (distance) P-C4' energy: -121.716 flat angles C4'-P-C4' energy: -136.481 flat angles P-C4'-P energy: -62.764 tors. eta vs tors. theta energy: -205.379 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -2093.959629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.959629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.158927 (E_RNA) where: Base-Base interactions energy: -1480.115 where: short stacking energy: -611.122 Base-Backbone interact. energy: 5.467 local terms energy: -628.510244 where: bonds (distance) C4'-P energy: -109.973 bonds (distance) P-C4' energy: -120.213 flat angles C4'-P-C4' energy: -135.840 flat angles P-C4'-P energy: -88.281 tors. eta vs tors. theta energy: -174.204 Dist. restrs. and SS energy: 9.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2729.171937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.171937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.121974 (E_RNA) where: Base-Base interactions energy: -1966.979 where: short stacking energy: -817.794 Base-Backbone interact. energy: -4.765 local terms energy: -760.377543 where: bonds (distance) C4'-P energy: -135.876 bonds (distance) P-C4' energy: -140.445 flat angles C4'-P-C4' energy: -148.694 flat angles P-C4'-P energy: -107.582 tors. eta vs tors. theta energy: -227.780 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2720.634983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.634983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.920637 (E_RNA) where: Base-Base interactions energy: -1929.340 where: short stacking energy: -815.269 Base-Backbone interact. energy: -2.524 local terms energy: -798.056786 where: bonds (distance) C4'-P energy: -137.233 bonds (distance) P-C4' energy: -140.124 flat angles C4'-P-C4' energy: -167.434 flat angles P-C4'-P energy: -108.165 tors. eta vs tors. theta energy: -245.101 Dist. restrs. and SS energy: 9.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2638.133431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.133431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.034867 (E_RNA) where: Base-Base interactions energy: -1897.395 where: short stacking energy: -785.249 Base-Backbone interact. energy: -0.842 local terms energy: -743.797617 where: bonds (distance) C4'-P energy: -136.957 bonds (distance) P-C4' energy: -135.117 flat angles C4'-P-C4' energy: -147.897 flat angles P-C4'-P energy: -112.606 tors. eta vs tors. theta energy: -211.220 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: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2536.271965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.271965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.538817 (E_RNA) where: Base-Base interactions energy: -1781.688 where: short stacking energy: -753.738 Base-Backbone interact. energy: -2.872 local terms energy: -759.978809 where: bonds (distance) C4'-P energy: -130.940 bonds (distance) P-C4' energy: -134.965 flat angles C4'-P-C4' energy: -157.408 flat angles P-C4'-P energy: -113.482 tors. eta vs tors. theta energy: -223.185 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: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -2528.026592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.026592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.148711 (E_RNA) where: Base-Base interactions energy: -1812.321 where: short stacking energy: -739.359 Base-Backbone interact. energy: 2.718 local terms energy: -727.545912 where: bonds (distance) C4'-P energy: -128.999 bonds (distance) P-C4' energy: -131.322 flat angles C4'-P-C4' energy: -149.003 flat angles P-C4'-P energy: -97.988 tors. eta vs tors. theta energy: -220.233 Dist. restrs. and SS energy: 9.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -2415.885671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.885671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.538699 (E_RNA) where: Base-Base interactions energy: -1750.162 where: short stacking energy: -715.277 Base-Backbone interact. energy: -0.517 local terms energy: -677.859380 where: bonds (distance) C4'-P energy: -105.803 bonds (distance) P-C4' energy: -117.697 flat angles C4'-P-C4' energy: -152.167 flat angles P-C4'-P energy: -95.515 tors. eta vs tors. theta energy: -206.678 Dist. restrs. and SS energy: 12.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -2341.552635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.552635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.315582 (E_RNA) where: Base-Base interactions energy: -1696.299 where: short stacking energy: -692.540 Base-Backbone interact. energy: 6.902 local terms energy: -663.918245 where: bonds (distance) C4'-P energy: -111.253 bonds (distance) P-C4' energy: -132.087 flat angles C4'-P-C4' energy: -145.567 flat angles P-C4'-P energy: -95.945 tors. eta vs tors. theta energy: -179.066 Dist. restrs. and SS energy: 11.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -2319.467447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.467447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.274227 (E_RNA) where: Base-Base interactions energy: -1661.787 where: short stacking energy: -685.535 Base-Backbone interact. energy: -2.889 local terms energy: -668.598337 where: bonds (distance) C4'-P energy: -119.729 bonds (distance) P-C4' energy: -112.376 flat angles C4'-P-C4' energy: -143.644 flat angles P-C4'-P energy: -98.258 tors. eta vs tors. theta energy: -194.593 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: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -2248.960423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.960423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.434914 (E_RNA) where: Base-Base interactions energy: -1617.221 where: short stacking energy: -676.838 Base-Backbone interact. energy: -1.222 local terms energy: -636.991564 where: bonds (distance) C4'-P energy: -105.157 bonds (distance) P-C4' energy: -101.976 flat angles C4'-P-C4' energy: -145.862 flat angles P-C4'-P energy: -91.985 tors. eta vs tors. theta energy: -192.012 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -2114.363595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.363595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.700753 (E_RNA) where: Base-Base interactions energy: -1546.142 where: short stacking energy: -606.317 Base-Backbone interact. energy: 2.054 local terms energy: -585.612580 where: bonds (distance) C4'-P energy: -91.853 bonds (distance) P-C4' energy: -112.877 flat angles C4'-P-C4' energy: -126.509 flat angles P-C4'-P energy: -94.896 tors. eta vs tors. theta energy: -159.478 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: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2767.576174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.576174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.515745 (E_RNA) where: Base-Base interactions energy: -2011.383 where: short stacking energy: -845.448 Base-Backbone interact. energy: -4.029 local terms energy: -755.103478 where: bonds (distance) C4'-P energy: -113.267 bonds (distance) P-C4' energy: -136.737 flat angles C4'-P-C4' energy: -161.935 flat angles P-C4'-P energy: -101.595 tors. eta vs tors. theta energy: -241.569 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2701.990928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.990928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.693560 (E_RNA) where: Base-Base interactions energy: -1906.449 where: short stacking energy: -815.024 Base-Backbone interact. energy: -3.526 local terms energy: -801.717903 where: bonds (distance) C4'-P energy: -134.806 bonds (distance) P-C4' energy: -137.280 flat angles C4'-P-C4' energy: -168.305 flat angles P-C4'-P energy: -113.777 tors. eta vs tors. theta energy: -247.551 Dist. restrs. and SS energy: 9.703 (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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2632.280778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.280778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.594392 (E_RNA) where: Base-Base interactions energy: -1883.984 where: short stacking energy: -783.262 Base-Backbone interact. energy: -1.258 local terms energy: -750.352799 where: bonds (distance) C4'-P energy: -126.026 bonds (distance) P-C4' energy: -134.591 flat angles C4'-P-C4' energy: -163.480 flat angles P-C4'-P energy: -104.362 tors. eta vs tors. theta energy: -221.893 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2555.844703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.844703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.553145 (E_RNA) where: Base-Base interactions energy: -1795.012 where: short stacking energy: -768.002 Base-Backbone interact. energy: -3.530 local terms energy: -765.010791 where: bonds (distance) C4'-P energy: -132.139 bonds (distance) P-C4' energy: -137.956 flat angles C4'-P-C4' energy: -163.957 flat angles P-C4'-P energy: -108.283 tors. eta vs tors. theta energy: -222.675 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: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2523.770257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.770257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.230586 (E_RNA) where: Base-Base interactions energy: -1824.179 where: short stacking energy: -753.385 Base-Backbone interact. energy: -0.364 local terms energy: -708.688303 where: bonds (distance) C4'-P energy: -122.420 bonds (distance) P-C4' energy: -124.780 flat angles C4'-P-C4' energy: -151.828 flat angles P-C4'-P energy: -99.302 tors. eta vs tors. theta energy: -210.358 Dist. restrs. and SS energy: 9.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -2408.489120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.489120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.984571 (E_RNA) where: Base-Base interactions energy: -1703.001 where: short stacking energy: -686.926 Base-Backbone interact. energy: 0.582 local terms energy: -714.565934 where: bonds (distance) C4'-P energy: -139.471 bonds (distance) P-C4' energy: -128.812 flat angles C4'-P-C4' energy: -159.040 flat angles P-C4'-P energy: -85.589 tors. eta vs tors. theta energy: -201.654 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -2351.545751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.545751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.259995 (E_RNA) where: Base-Base interactions energy: -1706.616 where: short stacking energy: -706.513 Base-Backbone interact. energy: -0.153 local terms energy: -659.491434 where: bonds (distance) C4'-P energy: -114.249 bonds (distance) P-C4' energy: -107.478 flat angles C4'-P-C4' energy: -143.612 flat angles P-C4'-P energy: -93.132 tors. eta vs tors. theta energy: -201.021 Dist. restrs. and SS energy: 14.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -2330.969778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.969778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.228370 (E_RNA) where: Base-Base interactions energy: -1660.049 where: short stacking energy: -669.079 Base-Backbone interact. energy: -2.374 local terms energy: -675.805801 where: bonds (distance) C4'-P energy: -125.403 bonds (distance) P-C4' energy: -116.422 flat angles C4'-P-C4' energy: -143.351 flat angles P-C4'-P energy: -99.399 tors. eta vs tors. theta energy: -191.231 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -2235.337308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.337308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.242667 (E_RNA) where: Base-Base interactions energy: -1595.513 where: short stacking energy: -674.098 Base-Backbone interact. energy: -2.484 local terms energy: -647.245659 where: bonds (distance) C4'-P energy: -113.098 bonds (distance) P-C4' energy: -127.566 flat angles C4'-P-C4' energy: -137.301 flat angles P-C4'-P energy: -78.571 tors. eta vs tors. theta energy: -190.709 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -2098.756249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.756249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.051799 (E_RNA) where: Base-Base interactions energy: -1528.032 where: short stacking energy: -627.881 Base-Backbone interact. energy: -4.277 local terms energy: -579.743223 where: bonds (distance) C4'-P energy: -112.655 bonds (distance) P-C4' energy: -96.430 flat angles C4'-P-C4' energy: -136.711 flat angles P-C4'-P energy: -70.301 tors. eta vs tors. theta energy: -163.647 Dist. restrs. and SS energy: 13.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2760.665876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.665876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.127212 (E_RNA) where: Base-Base interactions energy: -1978.677 where: short stacking energy: -801.209 Base-Backbone interact. energy: -5.127 local terms energy: -779.323039 where: bonds (distance) C4'-P energy: -139.137 bonds (distance) P-C4' energy: -141.239 flat angles C4'-P-C4' energy: -160.771 flat angles P-C4'-P energy: -98.798 tors. eta vs tors. theta energy: -239.378 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2699.193721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.193721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.676826 (E_RNA) where: Base-Base interactions energy: -1903.496 where: short stacking energy: -797.111 Base-Backbone interact. energy: -3.531 local terms energy: -801.649510 where: bonds (distance) C4'-P energy: -137.618 bonds (distance) P-C4' energy: -139.915 flat angles C4'-P-C4' energy: -168.177 flat angles P-C4'-P energy: -109.627 tors. eta vs tors. theta energy: -246.312 Dist. restrs. and SS energy: 9.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2634.347328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.347328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.235184 (E_RNA) where: Base-Base interactions energy: -1876.957 where: short stacking energy: -776.416 Base-Backbone interact. energy: -2.441 local terms energy: -757.836630 where: bonds (distance) C4'-P energy: -134.961 bonds (distance) P-C4' energy: -142.757 flat angles C4'-P-C4' energy: -154.467 flat angles P-C4'-P energy: -98.407 tors. eta vs tors. theta energy: -227.245 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2552.276124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.276124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.605754 (E_RNA) where: Base-Base interactions energy: -1832.950 where: short stacking energy: -762.642 Base-Backbone interact. energy: -1.299 local terms energy: -726.356703 where: bonds (distance) C4'-P energy: -123.413 bonds (distance) P-C4' energy: -126.036 flat angles C4'-P-C4' energy: -151.675 flat angles P-C4'-P energy: -103.785 tors. eta vs tors. theta energy: -221.447 Dist. restrs. and SS energy: 8.330 (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: 119 Temperature: 1.100000 Total energy: -2483.498279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.498279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.234259 (E_RNA) where: Base-Base interactions energy: -1761.682 where: short stacking energy: -737.694 Base-Backbone interact. energy: -0.960 local terms energy: -729.591806 where: bonds (distance) C4'-P energy: -126.557 bonds (distance) P-C4' energy: -138.442 flat angles C4'-P-C4' energy: -152.594 flat angles P-C4'-P energy: -92.993 tors. eta vs tors. theta energy: -219.007 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -2428.610233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.610233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.039438 (E_RNA) where: Base-Base interactions energy: -1726.486 where: short stacking energy: -721.551 Base-Backbone interact. energy: -2.068 local terms energy: -707.485692 where: bonds (distance) C4'-P energy: -130.668 bonds (distance) P-C4' energy: -140.733 flat angles C4'-P-C4' energy: -140.347 flat angles P-C4'-P energy: -84.235 tors. eta vs tors. theta energy: -211.502 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -2367.535994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.535994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.739942 (E_RNA) where: Base-Base interactions energy: -1725.724 where: short stacking energy: -705.002 Base-Backbone interact. energy: -2.697 local terms energy: -654.318816 where: bonds (distance) C4'-P energy: -103.317 bonds (distance) P-C4' energy: -114.038 flat angles C4'-P-C4' energy: -141.877 flat angles P-C4'-P energy: -94.736 tors. eta vs tors. theta energy: -200.350 Dist. restrs. and SS energy: 15.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -2271.384327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.384327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.971133 (E_RNA) where: Base-Base interactions energy: -1619.355 where: short stacking energy: -672.512 Base-Backbone interact. energy: -3.774 local terms energy: -657.842147 where: bonds (distance) C4'-P energy: -121.360 bonds (distance) P-C4' energy: -122.252 flat angles C4'-P-C4' energy: -136.007 flat angles P-C4'-P energy: -88.295 tors. eta vs tors. theta energy: -189.927 Dist. restrs. and SS energy: 9.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -2274.961232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.961232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.589329 (E_RNA) where: Base-Base interactions energy: -1638.233 where: short stacking energy: -676.333 Base-Backbone interact. energy: 0.954 local terms energy: -645.310170 where: bonds (distance) C4'-P energy: -114.022 bonds (distance) P-C4' energy: -120.353 flat angles C4'-P-C4' energy: -135.715 flat angles P-C4'-P energy: -96.328 tors. eta vs tors. theta energy: -178.891 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -2132.355262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.355262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.798960 (E_RNA) where: Base-Base interactions energy: -1556.036 where: short stacking energy: -631.641 Base-Backbone interact. energy: -1.541 local terms energy: -585.222197 where: bonds (distance) C4'-P energy: -107.224 bonds (distance) P-C4' energy: -98.855 flat angles C4'-P-C4' energy: -132.594 flat angles P-C4'-P energy: -60.757 tors. eta vs tors. theta energy: -185.792 Dist. restrs. and SS energy: 10.444 (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: 120 Temperature: 0.900000 Total energy: -2749.723344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.723344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.482358 (E_RNA) where: Base-Base interactions energy: -1950.478 where: short stacking energy: -822.001 Base-Backbone interact. energy: -1.488 local terms energy: -807.516735 where: bonds (distance) C4'-P energy: -137.096 bonds (distance) P-C4' energy: -146.965 flat angles C4'-P-C4' energy: -162.548 flat angles P-C4'-P energy: -116.601 tors. eta vs tors. theta energy: -244.307 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2698.569877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.569877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.147715 (E_RNA) where: Base-Base interactions energy: -1916.129 where: short stacking energy: -788.534 Base-Backbone interact. energy: -2.464 local terms energy: -782.554717 where: bonds (distance) C4'-P energy: -129.410 bonds (distance) P-C4' energy: -124.188 flat angles C4'-P-C4' energy: -176.515 flat angles P-C4'-P energy: -123.096 tors. eta vs tors. theta energy: -229.346 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2690.207673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.207673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.754894 (E_RNA) where: Base-Base interactions energy: -1928.708 where: short stacking energy: -805.975 Base-Backbone interact. energy: -1.279 local terms energy: -763.767667 where: bonds (distance) C4'-P energy: -121.531 bonds (distance) P-C4' energy: -142.080 flat angles C4'-P-C4' energy: -157.899 flat angles P-C4'-P energy: -108.343 tors. eta vs tors. theta energy: -233.914 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2596.372373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.372373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.097023 (E_RNA) where: Base-Base interactions energy: -1851.778 where: short stacking energy: -768.601 Base-Backbone interact. energy: -2.401 local terms energy: -750.918083 where: bonds (distance) C4'-P energy: -121.276 bonds (distance) P-C4' energy: -135.285 flat angles C4'-P-C4' energy: -159.664 flat angles P-C4'-P energy: -109.302 tors. eta vs tors. theta energy: -225.392 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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -2504.464025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.464025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.532582 (E_RNA) where: Base-Base interactions energy: -1797.700 where: short stacking energy: -761.777 Base-Backbone interact. energy: -2.093 local terms energy: -712.740017 where: bonds (distance) C4'-P energy: -124.715 bonds (distance) P-C4' energy: -122.278 flat angles C4'-P-C4' energy: -150.053 flat angles P-C4'-P energy: -98.059 tors. eta vs tors. theta energy: -217.635 Dist. restrs. and SS energy: 8.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -2393.101009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.101009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.664823 (E_RNA) where: Base-Base interactions energy: -1725.873 where: short stacking energy: -702.207 Base-Backbone interact. energy: -3.027 local terms energy: -674.765633 where: bonds (distance) C4'-P energy: -106.357 bonds (distance) P-C4' energy: -121.629 flat angles C4'-P-C4' energy: -137.580 flat angles P-C4'-P energy: -104.647 tors. eta vs tors. theta energy: -204.553 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: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -2356.288714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.288714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.133856 (E_RNA) where: Base-Base interactions energy: -1695.983 where: short stacking energy: -705.678 Base-Backbone interact. energy: 0.144 local terms energy: -676.294757 where: bonds (distance) C4'-P energy: -114.935 bonds (distance) P-C4' energy: -124.613 flat angles C4'-P-C4' energy: -143.469 flat angles P-C4'-P energy: -86.610 tors. eta vs tors. theta energy: -206.668 Dist. restrs. and SS energy: 15.845 (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: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -2281.017141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.017141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.503627 (E_RNA) where: Base-Base interactions energy: -1646.117 where: short stacking energy: -661.893 Base-Backbone interact. energy: -3.665 local terms energy: -641.721580 where: bonds (distance) C4'-P energy: -97.449 bonds (distance) P-C4' energy: -122.543 flat angles C4'-P-C4' energy: -140.750 flat angles P-C4'-P energy: -81.294 tors. eta vs tors. theta energy: -199.686 Dist. restrs. and SS energy: 10.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -2291.876656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.876656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.025812 (E_RNA) where: Base-Base interactions energy: -1666.726 where: short stacking energy: -683.588 Base-Backbone interact. energy: -1.851 local terms energy: -629.448970 where: bonds (distance) C4'-P energy: -93.244 bonds (distance) P-C4' energy: -110.375 flat angles C4'-P-C4' energy: -139.032 flat angles P-C4'-P energy: -85.881 tors. eta vs tors. theta energy: -200.917 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -2134.427000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.427000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.890802 (E_RNA) where: Base-Base interactions energy: -1555.981 where: short stacking energy: -622.619 Base-Backbone interact. energy: 9.852 local terms energy: -604.761771 where: bonds (distance) C4'-P energy: -120.479 bonds (distance) P-C4' energy: -99.083 flat angles C4'-P-C4' energy: -129.062 flat angles P-C4'-P energy: -81.574 tors. eta vs tors. theta energy: -174.564 Dist. restrs. and SS energy: 16.464 (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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2762.686158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.686158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.413659 (E_RNA) where: Base-Base interactions energy: -1971.146 where: short stacking energy: -840.257 Base-Backbone interact. energy: -0.617 local terms energy: -800.650822 where: bonds (distance) C4'-P energy: -136.157 bonds (distance) P-C4' energy: -148.352 flat angles C4'-P-C4' energy: -165.851 flat angles P-C4'-P energy: -107.510 tors. eta vs tors. theta energy: -242.781 Dist. restrs. and SS energy: 9.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2704.594444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.594444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.540046 (E_RNA) where: Base-Base interactions energy: -1942.305 where: short stacking energy: -788.421 Base-Backbone interact. energy: -3.737 local terms energy: -762.498371 where: bonds (distance) C4'-P energy: -124.003 bonds (distance) P-C4' energy: -145.821 flat angles C4'-P-C4' energy: -159.263 flat angles P-C4'-P energy: -112.243 tors. eta vs tors. theta energy: -221.168 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2627.280181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.280181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.061092 (E_RNA) where: Base-Base interactions energy: -1900.437 where: short stacking energy: -794.808 Base-Backbone interact. energy: -0.062 local terms energy: -728.562134 where: bonds (distance) C4'-P energy: -126.961 bonds (distance) P-C4' energy: -112.160 flat angles C4'-P-C4' energy: -154.148 flat angles P-C4'-P energy: -114.657 tors. eta vs tors. theta energy: -220.637 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2545.811902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.811902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.340675 (E_RNA) where: Base-Base interactions energy: -1801.926 where: short stacking energy: -762.437 Base-Backbone interact. energy: -2.686 local terms energy: -753.729425 where: bonds (distance) C4'-P energy: -127.239 bonds (distance) P-C4' energy: -140.191 flat angles C4'-P-C4' energy: -154.093 flat angles P-C4'-P energy: -101.282 tors. eta vs tors. theta energy: -230.925 Dist. restrs. and SS energy: 12.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -2504.462396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.462396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.903409 (E_RNA) where: Base-Base interactions energy: -1786.823 where: short stacking energy: -754.532 Base-Backbone interact. energy: -0.592 local terms energy: -728.488267 where: bonds (distance) C4'-P energy: -118.011 bonds (distance) P-C4' energy: -128.706 flat angles C4'-P-C4' energy: -161.473 flat angles P-C4'-P energy: -104.578 tors. eta vs tors. theta energy: -215.720 Dist. restrs. and SS energy: 11.441 (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: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -2413.439831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.439831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.928844 (E_RNA) where: Base-Base interactions energy: -1709.164 where: short stacking energy: -711.344 Base-Backbone interact. energy: 0.473 local terms energy: -721.237511 where: bonds (distance) C4'-P energy: -130.473 bonds (distance) P-C4' energy: -138.924 flat angles C4'-P-C4' energy: -152.586 flat angles P-C4'-P energy: -90.911 tors. eta vs tors. theta energy: -208.344 Dist. restrs. and SS energy: 16.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -2354.632145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.632145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.547661 (E_RNA) where: Base-Base interactions energy: -1690.140 where: short stacking energy: -718.265 Base-Backbone interact. energy: -1.687 local terms energy: -671.720723 where: bonds (distance) C4'-P energy: -97.953 bonds (distance) P-C4' energy: -128.754 flat angles C4'-P-C4' energy: -145.096 flat angles P-C4'-P energy: -95.666 tors. eta vs tors. theta energy: -204.251 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -2354.530453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.530453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.681191 (E_RNA) where: Base-Base interactions energy: -1727.974 where: short stacking energy: -703.574 Base-Backbone interact. energy: -0.263 local terms energy: -628.443471 where: bonds (distance) C4'-P energy: -98.545 bonds (distance) P-C4' energy: -95.748 flat angles C4'-P-C4' energy: -136.456 flat angles P-C4'-P energy: -97.903 tors. eta vs tors. theta energy: -199.791 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -2214.824186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.824186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.504307 (E_RNA) where: Base-Base interactions energy: -1579.179 where: short stacking energy: -667.526 Base-Backbone interact. energy: 3.637 local terms energy: -645.962534 where: bonds (distance) C4'-P energy: -108.311 bonds (distance) P-C4' energy: -123.861 flat angles C4'-P-C4' energy: -133.448 flat angles P-C4'-P energy: -91.854 tors. eta vs tors. theta energy: -188.488 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: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -2129.421391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.421391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.947582 (E_RNA) where: Base-Base interactions energy: -1544.163 where: short stacking energy: -639.238 Base-Backbone interact. energy: 0.571 local terms energy: -597.355628 where: bonds (distance) C4'-P energy: -116.383 bonds (distance) P-C4' energy: -99.106 flat angles C4'-P-C4' energy: -128.971 flat angles P-C4'-P energy: -74.066 tors. eta vs tors. theta energy: -178.830 Dist. restrs. and SS energy: 11.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2760.851315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.851315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.272955 (E_RNA) where: Base-Base interactions energy: -1985.667 where: short stacking energy: -845.326 Base-Backbone interact. energy: -3.088 local terms energy: -780.517560 where: bonds (distance) C4'-P energy: -130.667 bonds (distance) P-C4' energy: -130.467 flat angles C4'-P-C4' energy: -166.028 flat angles P-C4'-P energy: -110.587 tors. eta vs tors. theta energy: -242.769 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2712.697836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.697836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.896997 (E_RNA) where: Base-Base interactions energy: -1936.490 where: short stacking energy: -796.444 Base-Backbone interact. energy: -4.981 local terms energy: -775.426461 where: bonds (distance) C4'-P energy: -135.390 bonds (distance) P-C4' energy: -139.810 flat angles C4'-P-C4' energy: -161.285 flat angles P-C4'-P energy: -112.627 tors. eta vs tors. theta energy: -226.315 Dist. restrs. and SS energy: 4.199 (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: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2633.381326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.381326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.962803 (E_RNA) where: Base-Base interactions energy: -1879.727 where: short stacking energy: -791.930 Base-Backbone interact. energy: 1.613 local terms energy: -758.849118 where: bonds (distance) C4'-P energy: -134.904 bonds (distance) P-C4' energy: -130.550 flat angles C4'-P-C4' energy: -158.010 flat angles P-C4'-P energy: -111.899 tors. eta vs tors. theta energy: -223.485 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2542.353453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.353453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.729069 (E_RNA) where: Base-Base interactions energy: -1837.658 where: short stacking energy: -762.219 Base-Backbone interact. energy: -2.560 local terms energy: -714.511923 where: bonds (distance) C4'-P energy: -118.887 bonds (distance) P-C4' energy: -128.837 flat angles C4'-P-C4' energy: -156.770 flat angles P-C4'-P energy: -94.649 tors. eta vs tors. theta energy: -215.370 Dist. restrs. and SS energy: 12.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2510.525948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.525948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.979226 (E_RNA) where: Base-Base interactions energy: -1776.492 where: short stacking energy: -730.198 Base-Backbone interact. energy: -2.242 local terms energy: -741.245504 where: bonds (distance) C4'-P energy: -131.330 bonds (distance) P-C4' energy: -119.956 flat angles C4'-P-C4' energy: -163.593 flat angles P-C4'-P energy: -105.619 tors. eta vs tors. theta energy: -220.747 Dist. restrs. and SS energy: 9.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -2422.710650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.710650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.111865 (E_RNA) where: Base-Base interactions energy: -1760.660 where: short stacking energy: -749.560 Base-Backbone interact. energy: 4.265 local terms energy: -679.716621 where: bonds (distance) C4'-P energy: -107.096 bonds (distance) P-C4' energy: -107.229 flat angles C4'-P-C4' energy: -157.323 flat angles P-C4'-P energy: -95.530 tors. eta vs tors. theta energy: -212.538 Dist. restrs. and SS energy: 13.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -2412.205471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.205471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.596798 (E_RNA) where: Base-Base interactions energy: -1753.051 where: short stacking energy: -703.204 Base-Backbone interact. energy: -3.046 local terms energy: -663.500232 where: bonds (distance) C4'-P energy: -121.140 bonds (distance) P-C4' energy: -106.451 flat angles C4'-P-C4' energy: -144.454 flat angles P-C4'-P energy: -94.372 tors. eta vs tors. theta energy: -197.082 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -2308.108142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.108142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.913010 (E_RNA) where: Base-Base interactions energy: -1678.415 where: short stacking energy: -687.619 Base-Backbone interact. energy: -1.096 local terms energy: -640.402161 where: bonds (distance) C4'-P energy: -103.767 bonds (distance) P-C4' energy: -113.653 flat angles C4'-P-C4' energy: -133.487 flat angles P-C4'-P energy: -87.089 tors. eta vs tors. theta energy: -202.406 Dist. restrs. and SS energy: 11.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -2214.857979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.857979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.839686 (E_RNA) where: Base-Base interactions energy: -1608.985 where: short stacking energy: -646.133 Base-Backbone interact. energy: -3.267 local terms energy: -614.586809 where: bonds (distance) C4'-P energy: -108.317 bonds (distance) P-C4' energy: -108.511 flat angles C4'-P-C4' energy: -129.905 flat angles P-C4'-P energy: -82.510 tors. eta vs tors. theta energy: -185.343 Dist. restrs. and SS energy: 11.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -2142.987701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.987701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.724086 (E_RNA) where: Base-Base interactions energy: -1552.623 where: short stacking energy: -630.632 Base-Backbone interact. energy: -1.745 local terms energy: -606.356362 where: bonds (distance) C4'-P energy: -116.148 bonds (distance) P-C4' energy: -110.734 flat angles C4'-P-C4' energy: -137.075 flat angles P-C4'-P energy: -77.951 tors. eta vs tors. theta energy: -164.448 Dist. restrs. and SS energy: 17.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2754.047189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.047189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.981356 (E_RNA) where: Base-Base interactions energy: -1961.710 where: short stacking energy: -819.895 Base-Backbone interact. energy: -1.653 local terms energy: -798.617922 where: bonds (distance) C4'-P energy: -148.482 bonds (distance) P-C4' energy: -139.644 flat angles C4'-P-C4' energy: -160.309 flat angles P-C4'-P energy: -117.563 tors. eta vs tors. theta energy: -232.620 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2739.080407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.080407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.549146 (E_RNA) where: Base-Base interactions energy: -1942.829 where: short stacking energy: -809.114 Base-Backbone interact. energy: -4.644 local terms energy: -793.075664 where: bonds (distance) C4'-P energy: -142.476 bonds (distance) P-C4' energy: -144.300 flat angles C4'-P-C4' energy: -155.351 flat angles P-C4'-P energy: -119.979 tors. eta vs tors. theta energy: -230.970 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2636.538406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.538406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.062992 (E_RNA) where: Base-Base interactions energy: -1875.651 where: short stacking energy: -785.595 Base-Backbone interact. energy: -3.152 local terms energy: -759.259694 where: bonds (distance) C4'-P energy: -134.055 bonds (distance) P-C4' energy: -132.162 flat angles C4'-P-C4' energy: -162.671 flat angles P-C4'-P energy: -100.482 tors. eta vs tors. theta energy: -229.890 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2558.453784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.453784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.321419 (E_RNA) where: Base-Base interactions energy: -1819.025 where: short stacking energy: -758.968 Base-Backbone interact. energy: -3.627 local terms energy: -744.668656 where: bonds (distance) C4'-P energy: -131.008 bonds (distance) P-C4' energy: -136.561 flat angles C4'-P-C4' energy: -143.493 flat angles P-C4'-P energy: -108.395 tors. eta vs tors. theta energy: -225.213 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -2499.987087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.987087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.614085 (E_RNA) where: Base-Base interactions energy: -1802.818 where: short stacking energy: -746.037 Base-Backbone interact. energy: -2.466 local terms energy: -703.329890 where: bonds (distance) C4'-P energy: -109.544 bonds (distance) P-C4' energy: -132.522 flat angles C4'-P-C4' energy: -151.896 flat angles P-C4'-P energy: -101.040 tors. eta vs tors. theta energy: -208.327 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -2471.718070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.718070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.968593 (E_RNA) where: Base-Base interactions energy: -1750.433 where: short stacking energy: -729.092 Base-Backbone interact. energy: 0.802 local terms energy: -725.337210 where: bonds (distance) C4'-P energy: -130.111 bonds (distance) P-C4' energy: -125.754 flat angles C4'-P-C4' energy: -158.844 flat angles P-C4'-P energy: -100.324 tors. eta vs tors. theta energy: -210.304 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -2345.446487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.446487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.021010 (E_RNA) where: Base-Base interactions energy: -1698.268 where: short stacking energy: -727.562 Base-Backbone interact. energy: -1.331 local terms energy: -663.422539 where: bonds (distance) C4'-P energy: -103.560 bonds (distance) P-C4' energy: -117.070 flat angles C4'-P-C4' energy: -143.321 flat angles P-C4'-P energy: -90.891 tors. eta vs tors. theta energy: -208.581 Dist. restrs. and SS energy: 17.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -2311.930112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.930112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.769178 (E_RNA) where: Base-Base interactions energy: -1656.958 where: short stacking energy: -692.533 Base-Backbone interact. energy: -2.418 local terms energy: -663.393383 where: bonds (distance) C4'-P energy: -114.389 bonds (distance) P-C4' energy: -129.631 flat angles C4'-P-C4' energy: -138.705 flat angles P-C4'-P energy: -86.156 tors. eta vs tors. theta energy: -194.512 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: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -2198.677724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.677724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.557496 (E_RNA) where: Base-Base interactions energy: -1556.226 where: short stacking energy: -657.639 Base-Backbone interact. energy: -1.831 local terms energy: -650.500637 where: bonds (distance) C4'-P energy: -123.522 bonds (distance) P-C4' energy: -125.540 flat angles C4'-P-C4' energy: -137.796 flat angles P-C4'-P energy: -72.535 tors. eta vs tors. theta energy: -191.108 Dist. restrs. and SS energy: 9.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -2140.309563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.309563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.969300 (E_RNA) where: Base-Base interactions energy: -1556.316 where: short stacking energy: -621.045 Base-Backbone interact. energy: 4.865 local terms energy: -599.518573 where: bonds (distance) C4'-P energy: -86.949 bonds (distance) P-C4' energy: -124.484 flat angles C4'-P-C4' energy: -140.178 flat angles P-C4'-P energy: -67.970 tors. eta vs tors. theta energy: -179.938 Dist. restrs. and SS energy: 10.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2752.434840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.434840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.124809 (E_RNA) where: Base-Base interactions energy: -1968.089 where: short stacking energy: -839.317 Base-Backbone interact. energy: -1.797 local terms energy: -785.238996 where: bonds (distance) C4'-P energy: -140.375 bonds (distance) P-C4' energy: -124.802 flat angles C4'-P-C4' energy: -159.460 flat angles P-C4'-P energy: -119.414 tors. eta vs tors. theta energy: -241.188 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2726.801156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.801156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.969678 (E_RNA) where: Base-Base interactions energy: -1934.603 where: short stacking energy: -833.067 Base-Backbone interact. energy: -1.951 local terms energy: -799.415630 where: bonds (distance) C4'-P energy: -133.174 bonds (distance) P-C4' energy: -145.301 flat angles C4'-P-C4' energy: -167.484 flat angles P-C4'-P energy: -113.693 tors. eta vs tors. theta energy: -239.764 Dist. restrs. and SS energy: 9.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2632.945114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.945114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.404038 (E_RNA) where: Base-Base interactions energy: -1868.755 where: short stacking energy: -779.747 Base-Backbone interact. energy: -3.080 local terms energy: -763.568993 where: bonds (distance) C4'-P energy: -131.842 bonds (distance) P-C4' energy: -136.774 flat angles C4'-P-C4' energy: -156.782 flat angles P-C4'-P energy: -111.343 tors. eta vs tors. theta energy: -226.829 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2536.587005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.587005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.847981 (E_RNA) where: Base-Base interactions energy: -1826.795 where: short stacking energy: -746.580 Base-Backbone interact. energy: -5.205 local terms energy: -712.847257 where: bonds (distance) C4'-P energy: -111.981 bonds (distance) P-C4' energy: -139.603 flat angles C4'-P-C4' energy: -151.030 flat angles P-C4'-P energy: -94.337 tors. eta vs tors. theta energy: -215.896 Dist. restrs. and SS energy: 8.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -2525.040816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.040816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.616727 (E_RNA) where: Base-Base interactions energy: -1812.999 where: short stacking energy: -755.216 Base-Backbone interact. energy: 2.737 local terms energy: -718.354448 where: bonds (distance) C4'-P energy: -116.685 bonds (distance) P-C4' energy: -136.256 flat angles C4'-P-C4' energy: -147.493 flat angles P-C4'-P energy: -102.619 tors. eta vs tors. theta energy: -215.302 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -2458.951195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.951195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.395269 (E_RNA) where: Base-Base interactions energy: -1769.713 where: short stacking energy: -732.403 Base-Backbone interact. energy: -1.244 local terms energy: -696.438599 where: bonds (distance) C4'-P energy: -119.200 bonds (distance) P-C4' energy: -119.837 flat angles C4'-P-C4' energy: -161.207 flat angles P-C4'-P energy: -91.545 tors. eta vs tors. theta energy: -204.651 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: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -2342.742103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.742103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.036799 (E_RNA) where: Base-Base interactions energy: -1716.293 where: short stacking energy: -686.195 Base-Backbone interact. energy: 1.313 local terms energy: -638.057429 where: bonds (distance) C4'-P energy: -109.265 bonds (distance) P-C4' energy: -119.395 flat angles C4'-P-C4' energy: -144.105 flat angles P-C4'-P energy: -64.095 tors. eta vs tors. theta energy: -201.198 Dist. restrs. and SS energy: 10.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -2327.687863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.687863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.668778 (E_RNA) where: Base-Base interactions energy: -1733.849 where: short stacking energy: -716.649 Base-Backbone interact. energy: 3.078 local terms energy: -609.897805 where: bonds (distance) C4'-P energy: -108.927 bonds (distance) P-C4' energy: -85.488 flat angles C4'-P-C4' energy: -140.611 flat angles P-C4'-P energy: -76.329 tors. eta vs tors. theta energy: -198.543 Dist. restrs. and SS energy: 12.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -2216.154194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.154194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.265056 (E_RNA) where: Base-Base interactions energy: -1600.212 where: short stacking energy: -646.171 Base-Backbone interact. energy: -2.211 local terms energy: -627.841915 where: bonds (distance) C4'-P energy: -111.055 bonds (distance) P-C4' energy: -117.263 flat angles C4'-P-C4' energy: -143.810 flat angles P-C4'-P energy: -69.402 tors. eta vs tors. theta energy: -186.311 Dist. restrs. and SS energy: 14.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -2122.448625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.448625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.769110 (E_RNA) where: Base-Base interactions energy: -1518.234 where: short stacking energy: -633.227 Base-Backbone interact. energy: -0.192 local terms energy: -614.343018 where: bonds (distance) C4'-P energy: -98.290 bonds (distance) P-C4' energy: -124.846 flat angles C4'-P-C4' energy: -127.157 flat angles P-C4'-P energy: -83.404 tors. eta vs tors. theta energy: -180.645 Dist. restrs. and SS energy: 10.320 (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: 125 Temperature: 0.900000 Total energy: -2787.907219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.907219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.915129 (E_RNA) where: Base-Base interactions energy: -1979.306 where: short stacking energy: -836.214 Base-Backbone interact. energy: -3.648 local terms energy: -807.961163 where: bonds (distance) C4'-P energy: -131.669 bonds (distance) P-C4' energy: -144.458 flat angles C4'-P-C4' energy: -173.831 flat angles P-C4'-P energy: -115.496 tors. eta vs tors. theta energy: -242.507 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2722.995042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.995042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.613785 (E_RNA) where: Base-Base interactions energy: -1920.963 where: short stacking energy: -816.382 Base-Backbone interact. energy: -0.955 local terms energy: -815.695427 where: bonds (distance) C4'-P energy: -144.927 bonds (distance) P-C4' energy: -147.249 flat angles C4'-P-C4' energy: -168.036 flat angles P-C4'-P energy: -111.653 tors. eta vs tors. theta energy: -243.830 Dist. restrs. and SS energy: 14.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2649.382923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.382923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.232584 (E_RNA) where: Base-Base interactions energy: -1899.848 where: short stacking energy: -784.561 Base-Backbone interact. energy: -2.276 local terms energy: -751.108467 where: bonds (distance) C4'-P energy: -120.032 bonds (distance) P-C4' energy: -150.341 flat angles C4'-P-C4' energy: -152.226 flat angles P-C4'-P energy: -112.140 tors. eta vs tors. theta energy: -216.369 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2586.390081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.390081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.084515 (E_RNA) where: Base-Base interactions energy: -1838.968 where: short stacking energy: -771.889 Base-Backbone interact. energy: -0.926 local terms energy: -749.190515 where: bonds (distance) C4'-P energy: -123.643 bonds (distance) P-C4' energy: -135.557 flat angles C4'-P-C4' energy: -160.846 flat angles P-C4'-P energy: -96.049 tors. eta vs tors. theta energy: -233.095 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -2501.864120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.864120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.636475 (E_RNA) where: Base-Base interactions energy: -1774.717 where: short stacking energy: -738.978 Base-Backbone interact. energy: -3.361 local terms energy: -737.558125 where: bonds (distance) C4'-P energy: -133.506 bonds (distance) P-C4' energy: -123.920 flat angles C4'-P-C4' energy: -167.928 flat angles P-C4'-P energy: -101.027 tors. eta vs tors. theta energy: -211.177 Dist. restrs. and SS energy: 13.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -2414.709173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.709173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.246029 (E_RNA) where: Base-Base interactions energy: -1737.505 where: short stacking energy: -734.883 Base-Backbone interact. energy: -2.357 local terms energy: -687.384625 where: bonds (distance) C4'-P energy: -123.310 bonds (distance) P-C4' energy: -121.984 flat angles C4'-P-C4' energy: -152.825 flat angles P-C4'-P energy: -83.757 tors. eta vs tors. theta energy: -205.509 Dist. restrs. and SS energy: 12.537 (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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -2374.974471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.974471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.319895 (E_RNA) where: Base-Base interactions energy: -1708.650 where: short stacking energy: -715.999 Base-Backbone interact. energy: 4.904 local terms energy: -681.573631 where: bonds (distance) C4'-P energy: -132.513 bonds (distance) P-C4' energy: -111.886 flat angles C4'-P-C4' energy: -145.802 flat angles P-C4'-P energy: -88.651 tors. eta vs tors. theta energy: -202.721 Dist. restrs. and SS energy: 10.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -2359.721945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.721945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.885238 (E_RNA) where: Base-Base interactions energy: -1717.501 where: short stacking energy: -703.086 Base-Backbone interact. energy: -2.232 local terms energy: -650.152126 where: bonds (distance) C4'-P energy: -98.956 bonds (distance) P-C4' energy: -124.008 flat angles C4'-P-C4' energy: -140.805 flat angles P-C4'-P energy: -81.897 tors. eta vs tors. theta energy: -204.487 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: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -2212.215710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.215710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.197426 (E_RNA) where: Base-Base interactions energy: -1584.101 where: short stacking energy: -639.641 Base-Backbone interact. energy: 0.194 local terms energy: -638.290406 where: bonds (distance) C4'-P energy: -119.129 bonds (distance) P-C4' energy: -112.196 flat angles C4'-P-C4' energy: -131.793 flat angles P-C4'-P energy: -89.688 tors. eta vs tors. theta energy: -185.485 Dist. restrs. and SS energy: 9.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -2134.630747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.630747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.488106 (E_RNA) where: Base-Base interactions energy: -1532.063 where: short stacking energy: -629.808 Base-Backbone interact. energy: 3.101 local terms energy: -618.526027 where: bonds (distance) C4'-P energy: -103.595 bonds (distance) P-C4' energy: -116.355 flat angles C4'-P-C4' energy: -129.289 flat angles P-C4'-P energy: -81.519 tors. eta vs tors. theta energy: -187.768 Dist. restrs. and SS energy: 12.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2772.019207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.019207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.869205 (E_RNA) where: Base-Base interactions energy: -1983.675 where: short stacking energy: -854.255 Base-Backbone interact. energy: -2.353 local terms energy: -788.840707 where: bonds (distance) C4'-P energy: -133.148 bonds (distance) P-C4' energy: -126.418 flat angles C4'-P-C4' energy: -173.402 flat angles P-C4'-P energy: -111.728 tors. eta vs tors. theta energy: -244.145 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2726.591908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.591908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.178292 (E_RNA) where: Base-Base interactions energy: -1920.360 where: short stacking energy: -811.583 Base-Backbone interact. energy: -2.213 local terms energy: -813.605612 where: bonds (distance) C4'-P energy: -141.916 bonds (distance) P-C4' energy: -151.558 flat angles C4'-P-C4' energy: -169.921 flat angles P-C4'-P energy: -111.514 tors. eta vs tors. theta energy: -238.697 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2662.135698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.135698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.515799 (E_RNA) where: Base-Base interactions energy: -1909.187 where: short stacking energy: -791.392 Base-Backbone interact. energy: -2.571 local terms energy: -753.757744 where: bonds (distance) C4'-P energy: -124.515 bonds (distance) P-C4' energy: -136.412 flat angles C4'-P-C4' energy: -161.389 flat angles P-C4'-P energy: -111.140 tors. eta vs tors. theta energy: -220.303 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2591.321869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.321869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.883597 (E_RNA) where: Base-Base interactions energy: -1865.748 where: short stacking energy: -789.111 Base-Backbone interact. energy: -3.234 local terms energy: -723.901048 where: bonds (distance) C4'-P energy: -126.372 bonds (distance) P-C4' energy: -125.195 flat angles C4'-P-C4' energy: -156.007 flat angles P-C4'-P energy: -97.455 tors. eta vs tors. theta energy: -218.871 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2515.014578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.014578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.540246 (E_RNA) where: Base-Base interactions energy: -1792.126 where: short stacking energy: -731.113 Base-Backbone interact. energy: -0.384 local terms energy: -731.030359 where: bonds (distance) C4'-P energy: -127.710 bonds (distance) P-C4' energy: -126.132 flat angles C4'-P-C4' energy: -158.650 flat angles P-C4'-P energy: -102.483 tors. eta vs tors. theta energy: -216.055 Dist. restrs. and SS energy: 8.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -2413.560112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.560112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.832479 (E_RNA) where: Base-Base interactions energy: -1733.524 where: short stacking energy: -738.732 Base-Backbone interact. energy: -0.012 local terms energy: -688.297152 where: bonds (distance) C4'-P energy: -116.147 bonds (distance) P-C4' energy: -128.674 flat angles C4'-P-C4' energy: -143.472 flat angles P-C4'-P energy: -87.103 tors. eta vs tors. theta energy: -212.900 Dist. restrs. and SS energy: 8.272 (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: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -2356.831832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.831832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.644570 (E_RNA) where: Base-Base interactions energy: -1707.084 where: short stacking energy: -706.202 Base-Backbone interact. energy: 0.410 local terms energy: -661.970957 where: bonds (distance) C4'-P energy: -116.654 bonds (distance) P-C4' energy: -112.708 flat angles C4'-P-C4' energy: -149.713 flat angles P-C4'-P energy: -81.930 tors. eta vs tors. theta energy: -200.966 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: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -2335.979803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.979803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.178792 (E_RNA) where: Base-Base interactions energy: -1681.209 where: short stacking energy: -709.946 Base-Backbone interact. energy: -0.421 local terms energy: -665.548509 where: bonds (distance) C4'-P energy: -115.180 bonds (distance) P-C4' energy: -118.266 flat angles C4'-P-C4' energy: -149.196 flat angles P-C4'-P energy: -84.326 tors. eta vs tors. theta energy: -198.581 Dist. restrs. and SS energy: 11.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -2176.225699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.225699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.359385 (E_RNA) where: Base-Base interactions energy: -1569.997 where: short stacking energy: -639.470 Base-Backbone interact. energy: -1.134 local terms energy: -611.228307 where: bonds (distance) C4'-P energy: -113.808 bonds (distance) P-C4' energy: -107.102 flat angles C4'-P-C4' energy: -128.398 flat angles P-C4'-P energy: -94.596 tors. eta vs tors. theta energy: -167.325 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -2110.685991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.685991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.149949 (E_RNA) where: Base-Base interactions energy: -1521.147 where: short stacking energy: -651.307 Base-Backbone interact. energy: -2.365 local terms energy: -605.637661 where: bonds (distance) C4'-P energy: -86.837 bonds (distance) P-C4' energy: -130.271 flat angles C4'-P-C4' energy: -133.812 flat angles P-C4'-P energy: -70.897 tors. eta vs tors. theta energy: -183.819 Dist. restrs. and SS energy: 18.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2801.220516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.220516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.390268 (E_RNA) where: Base-Base interactions energy: -1978.895 where: short stacking energy: -842.698 Base-Backbone interact. energy: -3.628 local terms energy: -822.867209 where: bonds (distance) C4'-P energy: -158.184 bonds (distance) P-C4' energy: -138.160 flat angles C4'-P-C4' energy: -168.104 flat angles P-C4'-P energy: -107.587 tors. eta vs tors. theta energy: -250.833 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2701.054824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.054824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.477300 (E_RNA) where: Base-Base interactions energy: -1942.158 where: short stacking energy: -799.634 Base-Backbone interact. energy: -2.709 local terms energy: -765.610686 where: bonds (distance) C4'-P energy: -142.061 bonds (distance) P-C4' energy: -119.285 flat angles C4'-P-C4' energy: -169.095 flat angles P-C4'-P energy: -108.167 tors. eta vs tors. theta energy: -227.002 Dist. restrs. and SS energy: 9.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2641.248608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.248608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.087220 (E_RNA) where: Base-Base interactions energy: -1892.084 where: short stacking energy: -789.458 Base-Backbone interact. energy: -1.332 local terms energy: -750.670734 where: bonds (distance) C4'-P energy: -125.242 bonds (distance) P-C4' energy: -140.777 flat angles C4'-P-C4' energy: -165.074 flat angles P-C4'-P energy: -97.646 tors. eta vs tors. theta energy: -221.932 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2591.393245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.393245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.777118 (E_RNA) where: Base-Base interactions energy: -1846.753 where: short stacking energy: -780.422 Base-Backbone interact. energy: -2.640 local terms energy: -744.383910 where: bonds (distance) C4'-P energy: -133.055 bonds (distance) P-C4' energy: -120.533 flat angles C4'-P-C4' energy: -150.470 flat angles P-C4'-P energy: -114.001 tors. eta vs tors. theta energy: -226.325 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -2478.126464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.126464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.144957 (E_RNA) where: Base-Base interactions energy: -1790.338 where: short stacking energy: -762.649 Base-Backbone interact. energy: -1.526 local terms energy: -696.280410 where: bonds (distance) C4'-P energy: -114.893 bonds (distance) P-C4' energy: -121.745 flat angles C4'-P-C4' energy: -148.303 flat angles P-C4'-P energy: -99.299 tors. eta vs tors. theta energy: -212.040 Dist. restrs. and SS energy: 10.018 (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: 127 Temperature: 1.150000 Total energy: -2425.288106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.288106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.851496 (E_RNA) where: Base-Base interactions energy: -1715.751 where: short stacking energy: -724.991 Base-Backbone interact. energy: -2.070 local terms energy: -720.031381 where: bonds (distance) C4'-P energy: -113.301 bonds (distance) P-C4' energy: -133.601 flat angles C4'-P-C4' energy: -140.749 flat angles P-C4'-P energy: -105.485 tors. eta vs tors. theta energy: -226.895 Dist. restrs. and SS energy: 12.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -2413.128585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.128585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.448421 (E_RNA) where: Base-Base interactions energy: -1701.759 where: short stacking energy: -731.158 Base-Backbone interact. energy: -4.287 local terms energy: -717.402761 where: bonds (distance) C4'-P energy: -120.165 bonds (distance) P-C4' energy: -123.321 flat angles C4'-P-C4' energy: -161.463 flat angles P-C4'-P energy: -97.904 tors. eta vs tors. theta energy: -214.548 Dist. restrs. and SS energy: 10.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -2212.822865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.822865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.745155 (E_RNA) where: Base-Base interactions energy: -1586.116 where: short stacking energy: -659.906 Base-Backbone interact. energy: -3.744 local terms energy: -629.885176 where: bonds (distance) C4'-P energy: -107.388 bonds (distance) P-C4' energy: -111.325 flat angles C4'-P-C4' energy: -130.529 flat angles P-C4'-P energy: -94.524 tors. eta vs tors. theta energy: -186.119 Dist. restrs. and SS energy: 6.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -2321.075655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.075655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.408879 (E_RNA) where: Base-Base interactions energy: -1680.377 where: short stacking energy: -685.367 Base-Backbone interact. energy: -1.436 local terms energy: -649.595938 where: bonds (distance) C4'-P energy: -101.126 bonds (distance) P-C4' energy: -110.148 flat angles C4'-P-C4' energy: -147.103 flat angles P-C4'-P energy: -90.480 tors. eta vs tors. theta energy: -200.739 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: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -2088.569927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.569927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.917404 (E_RNA) where: Base-Base interactions energy: -1498.692 where: short stacking energy: -610.973 Base-Backbone interact. energy: -1.913 local terms energy: -600.312733 where: bonds (distance) C4'-P energy: -103.924 bonds (distance) P-C4' energy: -101.745 flat angles C4'-P-C4' energy: -126.048 flat angles P-C4'-P energy: -78.315 tors. eta vs tors. theta energy: -190.280 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: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2793.765572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.765572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.524912 (E_RNA) where: Base-Base interactions energy: -2010.093 where: short stacking energy: -839.572 Base-Backbone interact. energy: -2.296 local terms energy: -785.136072 where: bonds (distance) C4'-P energy: -136.208 bonds (distance) P-C4' energy: -136.176 flat angles C4'-P-C4' energy: -168.708 flat angles P-C4'-P energy: -107.184 tors. eta vs tors. theta energy: -236.861 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2705.715608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.715608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.504915 (E_RNA) where: Base-Base interactions energy: -1953.318 where: short stacking energy: -809.261 Base-Backbone interact. energy: -0.547 local terms energy: -760.639946 where: bonds (distance) C4'-P energy: -139.635 bonds (distance) P-C4' energy: -118.905 flat angles C4'-P-C4' energy: -161.090 flat angles P-C4'-P energy: -114.715 tors. eta vs tors. theta energy: -226.295 Dist. restrs. and SS energy: 8.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2651.010729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.010729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.634943 (E_RNA) where: Base-Base interactions energy: -1924.516 where: short stacking energy: -804.653 Base-Backbone interact. energy: -1.932 local terms energy: -729.187548 where: bonds (distance) C4'-P energy: -126.389 bonds (distance) P-C4' energy: -129.224 flat angles C4'-P-C4' energy: -149.001 flat angles P-C4'-P energy: -102.069 tors. eta vs tors. theta energy: -222.505 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2550.447456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.447456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.112899 (E_RNA) where: Base-Base interactions energy: -1818.513 where: short stacking energy: -749.169 Base-Backbone interact. energy: -3.908 local terms energy: -730.691149 where: bonds (distance) C4'-P energy: -122.599 bonds (distance) P-C4' energy: -127.440 flat angles C4'-P-C4' energy: -158.976 flat angles P-C4'-P energy: -109.565 tors. eta vs tors. theta energy: -212.111 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -2488.490818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.490818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.701934 (E_RNA) where: Base-Base interactions energy: -1773.598 where: short stacking energy: -738.334 Base-Backbone interact. energy: -1.146 local terms energy: -723.957430 where: bonds (distance) C4'-P energy: -125.666 bonds (distance) P-C4' energy: -129.865 flat angles C4'-P-C4' energy: -152.184 flat angles P-C4'-P energy: -95.159 tors. eta vs tors. theta energy: -221.083 Dist. restrs. and SS energy: 10.211 (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: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -2413.986100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.986100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.399424 (E_RNA) where: Base-Base interactions energy: -1708.658 where: short stacking energy: -718.727 Base-Backbone interact. energy: -1.453 local terms energy: -713.288999 where: bonds (distance) C4'-P energy: -124.907 bonds (distance) P-C4' energy: -124.655 flat angles C4'-P-C4' energy: -143.298 flat angles P-C4'-P energy: -99.408 tors. eta vs tors. theta energy: -221.022 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: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -2388.722871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.722871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.143533 (E_RNA) where: Base-Base interactions energy: -1706.169 where: short stacking energy: -687.985 Base-Backbone interact. energy: -2.148 local terms energy: -691.826103 where: bonds (distance) C4'-P energy: -122.637 bonds (distance) P-C4' energy: -133.148 flat angles C4'-P-C4' energy: -143.468 flat angles P-C4'-P energy: -96.593 tors. eta vs tors. theta energy: -195.981 Dist. restrs. and SS energy: 11.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -2263.939383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.939383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.913503 (E_RNA) where: Base-Base interactions energy: -1610.601 where: short stacking energy: -672.976 Base-Backbone interact. energy: -1.923 local terms energy: -657.389531 where: bonds (distance) C4'-P energy: -127.050 bonds (distance) P-C4' energy: -115.687 flat angles C4'-P-C4' energy: -144.954 flat angles P-C4'-P energy: -76.898 tors. eta vs tors. theta energy: -192.802 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -2321.217058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.217058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.810142 (E_RNA) where: Base-Base interactions energy: -1675.773 where: short stacking energy: -716.473 Base-Backbone interact. energy: 1.180 local terms energy: -655.216524 where: bonds (distance) C4'-P energy: -115.609 bonds (distance) P-C4' energy: -106.685 flat angles C4'-P-C4' energy: -138.707 flat angles P-C4'-P energy: -89.888 tors. eta vs tors. theta energy: -204.328 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: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -2103.193618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.193618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.215476 (E_RNA) where: Base-Base interactions energy: -1489.528 where: short stacking energy: -614.545 Base-Backbone interact. energy: 2.412 local terms energy: -632.099815 where: bonds (distance) C4'-P energy: -105.117 bonds (distance) P-C4' energy: -115.453 flat angles C4'-P-C4' energy: -144.862 flat angles P-C4'-P energy: -88.351 tors. eta vs tors. theta energy: -178.317 Dist. restrs. and SS energy: 16.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2794.784811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.784811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.912195 (E_RNA) where: Base-Base interactions energy: -1981.436 where: short stacking energy: -848.076 Base-Backbone interact. energy: -2.606 local terms energy: -812.870443 where: bonds (distance) C4'-P energy: -136.652 bonds (distance) P-C4' energy: -149.863 flat angles C4'-P-C4' energy: -159.887 flat angles P-C4'-P energy: -123.815 tors. eta vs tors. theta energy: -242.653 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2697.773793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.773793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.985038 (E_RNA) where: Base-Base interactions energy: -1914.303 where: short stacking energy: -786.047 Base-Backbone interact. energy: -2.519 local terms energy: -789.163036 where: bonds (distance) C4'-P energy: -129.418 bonds (distance) P-C4' energy: -146.977 flat angles C4'-P-C4' energy: -167.644 flat angles P-C4'-P energy: -110.358 tors. eta vs tors. theta energy: -234.766 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: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2643.136131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.136131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.741706 (E_RNA) where: Base-Base interactions energy: -1906.979 where: short stacking energy: -783.408 Base-Backbone interact. energy: -1.585 local terms energy: -739.178090 where: bonds (distance) C4'-P energy: -125.508 bonds (distance) P-C4' energy: -123.953 flat angles C4'-P-C4' energy: -153.648 flat angles P-C4'-P energy: -108.987 tors. eta vs tors. theta energy: -227.082 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2593.008087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.008087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.545581 (E_RNA) where: Base-Base interactions energy: -1847.791 where: short stacking energy: -774.113 Base-Backbone interact. energy: -1.576 local terms energy: -746.178767 where: bonds (distance) C4'-P energy: -132.321 bonds (distance) P-C4' energy: -137.672 flat angles C4'-P-C4' energy: -151.678 flat angles P-C4'-P energy: -100.869 tors. eta vs tors. theta energy: -223.639 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -2510.038287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.038287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.110705 (E_RNA) where: Base-Base interactions energy: -1803.842 where: short stacking energy: -753.774 Base-Backbone interact. energy: -0.611 local terms energy: -714.657767 where: bonds (distance) C4'-P energy: -128.383 bonds (distance) P-C4' energy: -120.485 flat angles C4'-P-C4' energy: -161.470 flat angles P-C4'-P energy: -82.625 tors. eta vs tors. theta energy: -221.695 Dist. restrs. and SS energy: 9.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -2404.043427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.043427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.672412 (E_RNA) where: Base-Base interactions energy: -1714.580 where: short stacking energy: -696.518 Base-Backbone interact. energy: -0.561 local terms energy: -699.531920 where: bonds (distance) C4'-P energy: -129.538 bonds (distance) P-C4' energy: -132.397 flat angles C4'-P-C4' energy: -142.737 flat angles P-C4'-P energy: -95.980 tors. eta vs tors. theta energy: -198.879 Dist. restrs. and SS energy: 10.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -2350.477941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.477941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.571651 (E_RNA) where: Base-Base interactions energy: -1678.604 where: short stacking energy: -710.979 Base-Backbone interact. energy: -3.843 local terms energy: -679.124289 where: bonds (distance) C4'-P energy: -113.899 bonds (distance) P-C4' energy: -126.394 flat angles C4'-P-C4' energy: -139.894 flat angles P-C4'-P energy: -87.595 tors. eta vs tors. theta energy: -211.343 Dist. restrs. and SS energy: 11.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -2240.742217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.742217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.977732 (E_RNA) where: Base-Base interactions energy: -1626.402 where: short stacking energy: -687.553 Base-Backbone interact. energy: 1.281 local terms energy: -626.856340 where: bonds (distance) C4'-P energy: -106.543 bonds (distance) P-C4' energy: -101.657 flat angles C4'-P-C4' energy: -145.774 flat angles P-C4'-P energy: -91.908 tors. eta vs tors. theta energy: -180.974 Dist. restrs. and SS energy: 11.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -2235.389972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.389972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.119435 (E_RNA) where: Base-Base interactions energy: -1611.870 where: short stacking energy: -647.102 Base-Backbone interact. energy: 2.662 local terms energy: -638.911182 where: bonds (distance) C4'-P energy: -99.216 bonds (distance) P-C4' energy: -114.086 flat angles C4'-P-C4' energy: -151.054 flat angles P-C4'-P energy: -86.014 tors. eta vs tors. theta energy: -188.541 Dist. restrs. and SS energy: 12.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -2085.470776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.470776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.118672 (E_RNA) where: Base-Base interactions energy: -1505.394 where: short stacking energy: -628.517 Base-Backbone interact. energy: 5.325 local terms energy: -599.049894 where: bonds (distance) C4'-P energy: -110.884 bonds (distance) P-C4' energy: -110.711 flat angles C4'-P-C4' energy: -130.161 flat angles P-C4'-P energy: -72.125 tors. eta vs tors. theta energy: -175.169 Dist. restrs. and SS energy: 13.648 (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: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2766.455975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.455975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.881683 (E_RNA) where: Base-Base interactions energy: -1957.320 where: short stacking energy: -826.013 Base-Backbone interact. energy: -1.605 local terms energy: -809.956086 where: bonds (distance) C4'-P energy: -133.953 bonds (distance) P-C4' energy: -142.557 flat angles C4'-P-C4' energy: -173.935 flat angles P-C4'-P energy: -121.977 tors. eta vs tors. theta energy: -237.535 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2737.540200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.540200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.770867 (E_RNA) where: Base-Base interactions energy: -1961.888 where: short stacking energy: -836.788 Base-Backbone interact. energy: -1.565 local terms energy: -784.318221 where: bonds (distance) C4'-P energy: -127.933 bonds (distance) P-C4' energy: -140.974 flat angles C4'-P-C4' energy: -172.911 flat angles P-C4'-P energy: -103.055 tors. eta vs tors. theta energy: -239.445 Dist. restrs. and SS energy: 10.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2624.065043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.065043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.934013 (E_RNA) where: Base-Base interactions energy: -1860.952 where: short stacking energy: -782.890 Base-Backbone interact. energy: -1.585 local terms energy: -764.397632 where: bonds (distance) C4'-P energy: -130.883 bonds (distance) P-C4' energy: -137.547 flat angles C4'-P-C4' energy: -159.161 flat angles P-C4'-P energy: -114.877 tors. eta vs tors. theta energy: -221.930 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2589.689064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.689064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.088358 (E_RNA) where: Base-Base interactions energy: -1851.433 where: short stacking energy: -770.898 Base-Backbone interact. energy: -4.641 local terms energy: -738.014005 where: bonds (distance) C4'-P energy: -117.724 bonds (distance) P-C4' energy: -138.524 flat angles C4'-P-C4' energy: -155.955 flat angles P-C4'-P energy: -101.332 tors. eta vs tors. theta energy: -224.478 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -2509.224187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.224187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.101768 (E_RNA) where: Base-Base interactions energy: -1805.577 where: short stacking energy: -754.653 Base-Backbone interact. energy: -0.826 local terms energy: -710.698946 where: bonds (distance) C4'-P energy: -120.724 bonds (distance) P-C4' energy: -123.650 flat angles C4'-P-C4' energy: -152.580 flat angles P-C4'-P energy: -91.903 tors. eta vs tors. theta energy: -221.842 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -2428.450614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.450614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.210248 (E_RNA) where: Base-Base interactions energy: -1746.116 where: short stacking energy: -742.213 Base-Backbone interact. energy: 0.648 local terms energy: -691.742374 where: bonds (distance) C4'-P energy: -130.752 bonds (distance) P-C4' energy: -112.763 flat angles C4'-P-C4' energy: -148.204 flat angles P-C4'-P energy: -94.775 tors. eta vs tors. theta energy: -205.248 Dist. restrs. and SS energy: 8.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -2371.856131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.856131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.936259 (E_RNA) where: Base-Base interactions energy: -1701.173 where: short stacking energy: -719.935 Base-Backbone interact. energy: 1.223 local terms energy: -684.986715 where: bonds (distance) C4'-P energy: -105.694 bonds (distance) P-C4' energy: -135.709 flat angles C4'-P-C4' energy: -156.248 flat angles P-C4'-P energy: -72.978 tors. eta vs tors. theta energy: -214.358 Dist. restrs. and SS energy: 13.080 (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: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -2237.354201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.354201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.458108 (E_RNA) where: Base-Base interactions energy: -1592.296 where: short stacking energy: -657.281 Base-Backbone interact. energy: -3.805 local terms energy: -653.356752 where: bonds (distance) C4'-P energy: -123.404 bonds (distance) P-C4' energy: -116.507 flat angles C4'-P-C4' energy: -130.637 flat angles P-C4'-P energy: -93.343 tors. eta vs tors. theta energy: -189.466 Dist. restrs. and SS energy: 12.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -2175.015213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.015213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.386568 (E_RNA) where: Base-Base interactions energy: -1590.439 where: short stacking energy: -650.080 Base-Backbone interact. energy: 0.455 local terms energy: -598.401601 where: bonds (distance) C4'-P energy: -107.797 bonds (distance) P-C4' energy: -112.246 flat angles C4'-P-C4' energy: -119.618 flat angles P-C4'-P energy: -72.899 tors. eta vs tors. theta energy: -185.842 Dist. restrs. and SS energy: 13.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -2087.878224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.878224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.814366 (E_RNA) where: Base-Base interactions energy: -1513.874 where: short stacking energy: -611.184 Base-Backbone interact. energy: -1.768 local terms energy: -583.172848 where: bonds (distance) C4'-P energy: -92.743 bonds (distance) P-C4' energy: -117.858 flat angles C4'-P-C4' energy: -128.198 flat angles P-C4'-P energy: -73.655 tors. eta vs tors. theta energy: -170.718 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: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2750.789663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.789663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.042112 (E_RNA) where: Base-Base interactions energy: -1948.387 where: short stacking energy: -796.416 Base-Backbone interact. energy: -3.185 local terms energy: -801.470992 where: bonds (distance) C4'-P energy: -140.530 bonds (distance) P-C4' energy: -151.568 flat angles C4'-P-C4' energy: -161.030 flat angles P-C4'-P energy: -107.153 tors. eta vs tors. theta energy: -241.190 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2695.315184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.315184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.172583 (E_RNA) where: Base-Base interactions energy: -1921.851 where: short stacking energy: -806.411 Base-Backbone interact. energy: -2.487 local terms energy: -779.835158 where: bonds (distance) C4'-P energy: -131.805 bonds (distance) P-C4' energy: -141.534 flat angles C4'-P-C4' energy: -155.338 flat angles P-C4'-P energy: -115.539 tors. eta vs tors. theta energy: -235.620 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2630.147447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.147447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.839283 (E_RNA) where: Base-Base interactions energy: -1896.377 where: short stacking energy: -780.601 Base-Backbone interact. energy: -1.848 local terms energy: -733.614831 where: bonds (distance) C4'-P energy: -123.810 bonds (distance) P-C4' energy: -123.716 flat angles C4'-P-C4' energy: -155.910 flat angles P-C4'-P energy: -102.795 tors. eta vs tors. theta energy: -227.384 Dist. restrs. and SS energy: 1.692 (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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2592.960616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.960616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.495226 (E_RNA) where: Base-Base interactions energy: -1854.056 where: short stacking energy: -777.603 Base-Backbone interact. energy: -2.101 local terms energy: -741.338231 where: bonds (distance) C4'-P energy: -134.825 bonds (distance) P-C4' energy: -125.462 flat angles C4'-P-C4' energy: -152.794 flat angles P-C4'-P energy: -99.025 tors. eta vs tors. theta energy: -229.233 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -2490.085544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.085544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.195989 (E_RNA) where: Base-Base interactions energy: -1778.826 where: short stacking energy: -739.579 Base-Backbone interact. energy: -1.099 local terms energy: -719.270880 where: bonds (distance) C4'-P energy: -113.897 bonds (distance) P-C4' energy: -136.400 flat angles C4'-P-C4' energy: -152.886 flat angles P-C4'-P energy: -97.321 tors. eta vs tors. theta energy: -218.767 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -2440.661595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.661595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.404503 (E_RNA) where: Base-Base interactions energy: -1755.443 where: short stacking energy: -727.507 Base-Backbone interact. energy: -4.039 local terms energy: -691.921961 where: bonds (distance) C4'-P energy: -112.671 bonds (distance) P-C4' energy: -108.930 flat angles C4'-P-C4' energy: -162.722 flat angles P-C4'-P energy: -102.475 tors. eta vs tors. theta energy: -205.124 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: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -2374.157746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.157746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.350368 (E_RNA) where: Base-Base interactions energy: -1686.893 where: short stacking energy: -737.113 Base-Backbone interact. energy: 1.328 local terms energy: -701.785447 where: bonds (distance) C4'-P energy: -115.747 bonds (distance) P-C4' energy: -117.342 flat angles C4'-P-C4' energy: -153.094 flat angles P-C4'-P energy: -97.312 tors. eta vs tors. theta energy: -218.291 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: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -2240.436073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.436073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.040029 (E_RNA) where: Base-Base interactions energy: -1622.658 where: short stacking energy: -659.454 Base-Backbone interact. energy: -0.281 local terms energy: -627.101545 where: bonds (distance) C4'-P energy: -113.479 bonds (distance) P-C4' energy: -101.067 flat angles C4'-P-C4' energy: -144.628 flat angles P-C4'-P energy: -83.717 tors. eta vs tors. theta energy: -184.211 Dist. restrs. and SS energy: 9.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -2131.036063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.036063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.889669 (E_RNA) where: Base-Base interactions energy: -1518.719 where: short stacking energy: -631.344 Base-Backbone interact. energy: -1.038 local terms energy: -623.132682 where: bonds (distance) C4'-P energy: -100.233 bonds (distance) P-C4' energy: -118.676 flat angles C4'-P-C4' energy: -142.547 flat angles P-C4'-P energy: -80.448 tors. eta vs tors. theta energy: -181.228 Dist. restrs. and SS energy: 11.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -2134.075989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.075989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.913552 (E_RNA) where: Base-Base interactions energy: -1524.447 where: short stacking energy: -637.323 Base-Backbone interact. energy: 0.768 local terms energy: -624.234967 where: bonds (distance) C4'-P energy: -108.522 bonds (distance) P-C4' energy: -116.048 flat angles C4'-P-C4' energy: -140.073 flat angles P-C4'-P energy: -75.851 tors. eta vs tors. theta energy: -183.741 Dist. restrs. and SS energy: 13.838 (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: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2805.386291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.386291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.483690 (E_RNA) where: Base-Base interactions energy: -1989.408 where: short stacking energy: -834.025 Base-Backbone interact. energy: -4.370 local terms energy: -813.705902 where: bonds (distance) C4'-P energy: -138.901 bonds (distance) P-C4' energy: -142.710 flat angles C4'-P-C4' energy: -175.630 flat angles P-C4'-P energy: -110.267 tors. eta vs tors. theta energy: -246.198 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2699.456585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.456585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.274894 (E_RNA) where: Base-Base interactions energy: -1936.621 where: short stacking energy: -818.884 Base-Backbone interact. energy: -4.078 local terms energy: -767.576269 where: bonds (distance) C4'-P energy: -126.873 bonds (distance) P-C4' energy: -134.421 flat angles C4'-P-C4' energy: -159.228 flat angles P-C4'-P energy: -107.086 tors. eta vs tors. theta energy: -239.968 Dist. restrs. and SS energy: 8.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2650.870353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.870353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.111703 (E_RNA) where: Base-Base interactions energy: -1869.712 where: short stacking energy: -774.752 Base-Backbone interact. energy: -1.630 local terms energy: -782.770030 where: bonds (distance) C4'-P energy: -135.338 bonds (distance) P-C4' energy: -141.566 flat angles C4'-P-C4' energy: -170.534 flat angles P-C4'-P energy: -106.112 tors. eta vs tors. theta energy: -229.220 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2585.393294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.393294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.635435 (E_RNA) where: Base-Base interactions energy: -1867.341 where: short stacking energy: -768.537 Base-Backbone interact. energy: -0.046 local terms energy: -720.248436 where: bonds (distance) C4'-P energy: -118.878 bonds (distance) P-C4' energy: -135.152 flat angles C4'-P-C4' energy: -147.142 flat angles P-C4'-P energy: -101.306 tors. eta vs tors. theta energy: -217.771 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -2498.738698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.738698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.812728 (E_RNA) where: Base-Base interactions energy: -1776.796 where: short stacking energy: -752.781 Base-Backbone interact. energy: -1.549 local terms energy: -729.467912 where: bonds (distance) C4'-P energy: -127.658 bonds (distance) P-C4' energy: -127.995 flat angles C4'-P-C4' energy: -148.680 flat angles P-C4'-P energy: -102.724 tors. eta vs tors. theta energy: -222.411 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: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -2426.463896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.463896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.520193 (E_RNA) where: Base-Base interactions energy: -1770.133 where: short stacking energy: -730.631 Base-Backbone interact. energy: -1.360 local terms energy: -665.027412 where: bonds (distance) C4'-P energy: -126.016 bonds (distance) P-C4' energy: -106.375 flat angles C4'-P-C4' energy: -145.090 flat angles P-C4'-P energy: -78.614 tors. eta vs tors. theta energy: -208.932 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: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -2366.159121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.159121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.412574 (E_RNA) where: Base-Base interactions energy: -1680.533 where: short stacking energy: -687.151 Base-Backbone interact. energy: 0.075 local terms energy: -697.954092 where: bonds (distance) C4'-P energy: -122.830 bonds (distance) P-C4' energy: -121.006 flat angles C4'-P-C4' energy: -137.912 flat angles P-C4'-P energy: -103.888 tors. eta vs tors. theta energy: -212.318 Dist. restrs. and SS energy: 12.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -2260.604964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.604964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.802758 (E_RNA) where: Base-Base interactions energy: -1632.300 where: short stacking energy: -664.388 Base-Backbone interact. energy: -2.911 local terms energy: -635.592490 where: bonds (distance) C4'-P energy: -105.706 bonds (distance) P-C4' energy: -132.716 flat angles C4'-P-C4' energy: -133.635 flat angles P-C4'-P energy: -75.181 tors. eta vs tors. theta energy: -188.355 Dist. restrs. and SS energy: 10.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -2204.555279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.555279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.238343 (E_RNA) where: Base-Base interactions energy: -1573.913 where: short stacking energy: -651.014 Base-Backbone interact. energy: -1.469 local terms energy: -635.855894 where: bonds (distance) C4'-P energy: -96.746 bonds (distance) P-C4' energy: -111.578 flat angles C4'-P-C4' energy: -147.461 flat angles P-C4'-P energy: -94.744 tors. eta vs tors. theta energy: -185.326 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -2106.270058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.270058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.714457 (E_RNA) where: Base-Base interactions energy: -1510.776 where: short stacking energy: -623.114 Base-Backbone interact. energy: -2.680 local terms energy: -608.258609 where: bonds (distance) C4'-P energy: -108.014 bonds (distance) P-C4' energy: -106.384 flat angles C4'-P-C4' energy: -134.418 flat angles P-C4'-P energy: -76.933 tors. eta vs tors. theta energy: -182.510 Dist. restrs. and SS energy: 15.444 (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: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2801.632106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.632106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.146608 (E_RNA) where: Base-Base interactions energy: -1972.569 where: short stacking energy: -827.690 Base-Backbone interact. energy: -3.651 local terms energy: -826.927029 where: bonds (distance) C4'-P energy: -155.738 bonds (distance) P-C4' energy: -155.650 flat angles C4'-P-C4' energy: -173.365 flat angles P-C4'-P energy: -111.095 tors. eta vs tors. theta energy: -231.079 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2702.166257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.166257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.237204 (E_RNA) where: Base-Base interactions energy: -1929.957 where: short stacking energy: -792.346 Base-Backbone interact. energy: -5.176 local terms energy: -778.103561 where: bonds (distance) C4'-P energy: -132.421 bonds (distance) P-C4' energy: -125.075 flat angles C4'-P-C4' energy: -167.520 flat angles P-C4'-P energy: -117.278 tors. eta vs tors. theta energy: -235.809 Dist. restrs. and SS energy: 11.071 (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: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2666.294189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.294189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.874037 (E_RNA) where: Base-Base interactions energy: -1918.588 where: short stacking energy: -805.692 Base-Backbone interact. energy: -3.737 local terms energy: -747.548945 where: bonds (distance) C4'-P energy: -118.933 bonds (distance) P-C4' energy: -148.899 flat angles C4'-P-C4' energy: -162.385 flat angles P-C4'-P energy: -96.976 tors. eta vs tors. theta energy: -220.356 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: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2600.549656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.549656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.794343 (E_RNA) where: Base-Base interactions energy: -1865.609 where: short stacking energy: -764.249 Base-Backbone interact. energy: -2.439 local terms energy: -734.746116 where: bonds (distance) C4'-P energy: -133.873 bonds (distance) P-C4' energy: -126.036 flat angles C4'-P-C4' energy: -154.220 flat angles P-C4'-P energy: -96.424 tors. eta vs tors. theta energy: -224.193 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -2534.751642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.751642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.628104 (E_RNA) where: Base-Base interactions energy: -1808.596 where: short stacking energy: -750.788 Base-Backbone interact. energy: -4.571 local terms energy: -732.460639 where: bonds (distance) C4'-P energy: -123.313 bonds (distance) P-C4' energy: -121.747 flat angles C4'-P-C4' energy: -157.798 flat angles P-C4'-P energy: -110.089 tors. eta vs tors. theta energy: -219.514 Dist. restrs. and SS energy: 10.876 (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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -2435.562917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.562917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.740603 (E_RNA) where: Base-Base interactions energy: -1732.325 where: short stacking energy: -720.761 Base-Backbone interact. energy: 2.295 local terms energy: -713.710945 where: bonds (distance) C4'-P energy: -131.649 bonds (distance) P-C4' energy: -126.166 flat angles C4'-P-C4' energy: -141.502 flat angles P-C4'-P energy: -106.534 tors. eta vs tors. theta energy: -207.860 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -2351.718447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.718447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.352497 (E_RNA) where: Base-Base interactions energy: -1710.976 where: short stacking energy: -714.510 Base-Backbone interact. energy: 0.813 local terms energy: -650.189098 where: bonds (distance) C4'-P energy: -111.138 bonds (distance) P-C4' energy: -111.990 flat angles C4'-P-C4' energy: -140.016 flat angles P-C4'-P energy: -80.855 tors. eta vs tors. theta energy: -206.190 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -2361.187444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.187444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.816110 (E_RNA) where: Base-Base interactions energy: -1697.997 where: short stacking energy: -716.654 Base-Backbone interact. energy: -0.592 local terms energy: -670.227121 where: bonds (distance) C4'-P energy: -95.137 bonds (distance) P-C4' energy: -113.496 flat angles C4'-P-C4' energy: -151.372 flat angles P-C4'-P energy: -102.667 tors. eta vs tors. theta energy: -207.555 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -2185.097992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.097992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.289892 (E_RNA) where: Base-Base interactions energy: -1557.381 where: short stacking energy: -639.511 Base-Backbone interact. energy: -1.673 local terms energy: -642.235850 where: bonds (distance) C4'-P energy: -117.968 bonds (distance) P-C4' energy: -124.111 flat angles C4'-P-C4' energy: -134.991 flat angles P-C4'-P energy: -84.863 tors. eta vs tors. theta energy: -180.303 Dist. restrs. and SS energy: 16.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -2070.633569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.633569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.535657 (E_RNA) where: Base-Base interactions energy: -1504.679 where: short stacking energy: -632.028 Base-Backbone interact. energy: 2.711 local terms energy: -584.567559 where: bonds (distance) C4'-P energy: -105.312 bonds (distance) P-C4' energy: -96.579 flat angles C4'-P-C4' energy: -121.618 flat angles P-C4'-P energy: -73.141 tors. eta vs tors. theta energy: -187.918 Dist. restrs. and SS energy: 15.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2773.908017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.908017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.859155 (E_RNA) where: Base-Base interactions energy: -1974.444 where: short stacking energy: -819.501 Base-Backbone interact. energy: -4.001 local terms energy: -797.414309 where: bonds (distance) C4'-P energy: -142.606 bonds (distance) P-C4' energy: -152.571 flat angles C4'-P-C4' energy: -166.463 flat angles P-C4'-P energy: -103.371 tors. eta vs tors. theta energy: -232.403 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2700.968783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.968783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.542440 (E_RNA) where: Base-Base interactions energy: -1928.845 where: short stacking energy: -802.323 Base-Backbone interact. energy: -2.810 local terms energy: -777.888064 where: bonds (distance) C4'-P energy: -123.328 bonds (distance) P-C4' energy: -135.405 flat angles C4'-P-C4' energy: -166.057 flat angles P-C4'-P energy: -114.778 tors. eta vs tors. theta energy: -238.320 Dist. restrs. and SS energy: 8.574 (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: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2658.780624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.780624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.318752 (E_RNA) where: Base-Base interactions energy: -1901.780 where: short stacking energy: -789.504 Base-Backbone interact. energy: -0.558 local terms energy: -760.980588 where: bonds (distance) C4'-P energy: -121.166 bonds (distance) P-C4' energy: -156.036 flat angles C4'-P-C4' energy: -153.883 flat angles P-C4'-P energy: -97.616 tors. eta vs tors. theta energy: -232.280 Dist. restrs. and SS energy: 4.538 (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: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2599.890880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.890880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.691267 (E_RNA) where: Base-Base interactions energy: -1852.379 where: short stacking energy: -755.683 Base-Backbone interact. energy: -1.562 local terms energy: -748.750296 where: bonds (distance) C4'-P energy: -120.020 bonds (distance) P-C4' energy: -128.990 flat angles C4'-P-C4' energy: -149.511 flat angles P-C4'-P energy: -120.239 tors. eta vs tors. theta energy: -229.990 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -2524.814317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.814317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.092315 (E_RNA) where: Base-Base interactions energy: -1811.326 where: short stacking energy: -751.487 Base-Backbone interact. energy: -0.697 local terms energy: -724.070028 where: bonds (distance) C4'-P energy: -129.388 bonds (distance) P-C4' energy: -125.557 flat angles C4'-P-C4' energy: -161.763 flat angles P-C4'-P energy: -91.730 tors. eta vs tors. theta energy: -215.632 Dist. restrs. and SS energy: 11.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -2447.318039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.318039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.673399 (E_RNA) where: Base-Base interactions energy: -1743.018 where: short stacking energy: -744.136 Base-Backbone interact. energy: -1.349 local terms energy: -710.306279 where: bonds (distance) C4'-P energy: -121.718 bonds (distance) P-C4' energy: -117.024 flat angles C4'-P-C4' energy: -151.827 flat angles P-C4'-P energy: -94.601 tors. eta vs tors. theta energy: -225.136 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -2397.402362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.402362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.504824 (E_RNA) where: Base-Base interactions energy: -1717.433 where: short stacking energy: -712.527 Base-Backbone interact. energy: -2.745 local terms energy: -692.326918 where: bonds (distance) C4'-P energy: -123.592 bonds (distance) P-C4' energy: -136.266 flat angles C4'-P-C4' energy: -146.070 flat angles P-C4'-P energy: -84.840 tors. eta vs tors. theta energy: -201.559 Dist. restrs. and SS energy: 15.102 (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: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -2299.842960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.842960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.684754 (E_RNA) where: Base-Base interactions energy: -1685.724 where: short stacking energy: -694.682 Base-Backbone interact. energy: 0.669 local terms energy: -624.629841 where: bonds (distance) C4'-P energy: -82.330 bonds (distance) P-C4' energy: -115.951 flat angles C4'-P-C4' energy: -132.715 flat angles P-C4'-P energy: -91.106 tors. eta vs tors. theta energy: -202.528 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: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -2224.699374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.699374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.144933 (E_RNA) where: Base-Base interactions energy: -1602.854 where: short stacking energy: -674.502 Base-Backbone interact. energy: 0.890 local terms energy: -634.180470 where: bonds (distance) C4'-P energy: -105.071 bonds (distance) P-C4' energy: -110.576 flat angles C4'-P-C4' energy: -144.561 flat angles P-C4'-P energy: -78.481 tors. eta vs tors. theta energy: -195.492 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: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -2105.569772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.569772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.762008 (E_RNA) where: Base-Base interactions energy: -1502.273 where: short stacking energy: -636.636 Base-Backbone interact. energy: -1.235 local terms energy: -613.253907 where: bonds (distance) C4'-P energy: -122.901 bonds (distance) P-C4' energy: -102.406 flat angles C4'-P-C4' energy: -138.366 flat angles P-C4'-P energy: -76.812 tors. eta vs tors. theta energy: -172.769 Dist. restrs. and SS energy: 11.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2771.258207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.258207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.817213 (E_RNA) where: Base-Base interactions energy: -1958.558 where: short stacking energy: -826.941 Base-Backbone interact. energy: -2.255 local terms energy: -814.004406 where: bonds (distance) C4'-P energy: -132.290 bonds (distance) P-C4' energy: -163.261 flat angles C4'-P-C4' energy: -158.214 flat angles P-C4'-P energy: -117.276 tors. eta vs tors. theta energy: -242.964 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2702.023354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.023354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.708458 (E_RNA) where: Base-Base interactions energy: -1916.577 where: short stacking energy: -809.726 Base-Backbone interact. energy: -2.600 local terms energy: -790.532211 where: bonds (distance) C4'-P energy: -126.503 bonds (distance) P-C4' energy: -136.843 flat angles C4'-P-C4' energy: -163.365 flat angles P-C4'-P energy: -119.176 tors. eta vs tors. theta energy: -244.645 Dist. restrs. and SS energy: 7.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2674.724852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.724852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.907768 (E_RNA) where: Base-Base interactions energy: -1908.646 where: short stacking energy: -786.822 Base-Backbone interact. energy: -1.279 local terms energy: -767.983484 where: bonds (distance) C4'-P energy: -143.946 bonds (distance) P-C4' energy: -127.866 flat angles C4'-P-C4' energy: -156.553 flat angles P-C4'-P energy: -115.214 tors. eta vs tors. theta energy: -224.405 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2593.066869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.066869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.656023 (E_RNA) where: Base-Base interactions energy: -1864.625 where: short stacking energy: -795.816 Base-Backbone interact. energy: -2.616 local terms energy: -729.414611 where: bonds (distance) C4'-P energy: -127.469 bonds (distance) P-C4' energy: -124.636 flat angles C4'-P-C4' energy: -150.352 flat angles P-C4'-P energy: -95.400 tors. eta vs tors. theta energy: -231.557 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -2505.901803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.901803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.529202 (E_RNA) where: Base-Base interactions energy: -1820.438 where: short stacking energy: -764.407 Base-Backbone interact. energy: -0.490 local terms energy: -693.600288 where: bonds (distance) C4'-P energy: -100.686 bonds (distance) P-C4' energy: -130.071 flat angles C4'-P-C4' energy: -137.012 flat angles P-C4'-P energy: -97.815 tors. eta vs tors. theta energy: -228.017 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -2454.905041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.905041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.711362 (E_RNA) where: Base-Base interactions energy: -1739.826 where: short stacking energy: -750.689 Base-Backbone interact. energy: -1.448 local terms energy: -723.437657 where: bonds (distance) C4'-P energy: -122.851 bonds (distance) P-C4' energy: -123.168 flat angles C4'-P-C4' energy: -144.422 flat angles P-C4'-P energy: -104.455 tors. eta vs tors. theta energy: -228.541 Dist. restrs. and SS energy: 9.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -2349.518170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.518170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.242768 (E_RNA) where: Base-Base interactions energy: -1647.005 where: short stacking energy: -683.926 Base-Backbone interact. energy: -0.615 local terms energy: -714.622907 where: bonds (distance) C4'-P energy: -124.887 bonds (distance) P-C4' energy: -124.951 flat angles C4'-P-C4' energy: -153.754 flat angles P-C4'-P energy: -98.590 tors. eta vs tors. theta energy: -212.441 Dist. restrs. and SS energy: 12.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -2334.708627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.708627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.413662 (E_RNA) where: Base-Base interactions energy: -1682.186 where: short stacking energy: -690.430 Base-Backbone interact. energy: -3.023 local terms energy: -658.205457 where: bonds (distance) C4'-P energy: -91.900 bonds (distance) P-C4' energy: -116.993 flat angles C4'-P-C4' energy: -150.396 flat angles P-C4'-P energy: -94.357 tors. eta vs tors. theta energy: -204.559 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -2190.271165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.271165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.446363 (E_RNA) where: Base-Base interactions energy: -1571.832 where: short stacking energy: -685.225 Base-Backbone interact. energy: -0.104 local terms energy: -626.510380 where: bonds (distance) C4'-P energy: -100.350 bonds (distance) P-C4' energy: -118.195 flat angles C4'-P-C4' energy: -133.174 flat angles P-C4'-P energy: -80.631 tors. eta vs tors. theta energy: -194.160 Dist. restrs. and SS energy: 8.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -2071.678785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.678785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.685079 (E_RNA) where: Base-Base interactions energy: -1526.520 where: short stacking energy: -613.121 Base-Backbone interact. energy: -1.553 local terms energy: -553.611902 where: bonds (distance) C4'-P energy: -94.265 bonds (distance) P-C4' energy: -104.850 flat angles C4'-P-C4' energy: -130.030 flat angles P-C4'-P energy: -61.458 tors. eta vs tors. theta energy: -163.010 Dist. restrs. and SS energy: 10.006 (S_DIST_RNA) chem. 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: -2795.301017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.301017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.001189 (E_RNA) where: Base-Base interactions energy: -1986.987 where: short stacking energy: -842.199 Base-Backbone interact. energy: -1.426 local terms energy: -811.588172 where: bonds (distance) C4'-P energy: -134.467 bonds (distance) P-C4' energy: -145.949 flat angles C4'-P-C4' energy: -173.106 flat angles P-C4'-P energy: -116.580 tors. eta vs tors. theta energy: -241.486 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2714.611746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.611746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.354123 (E_RNA) where: Base-Base interactions energy: -1907.809 where: short stacking energy: -806.590 Base-Backbone interact. energy: -1.138 local terms energy: -815.407331 where: bonds (distance) C4'-P energy: -143.341 bonds (distance) P-C4' energy: -148.104 flat angles C4'-P-C4' energy: -165.312 flat angles P-C4'-P energy: -114.244 tors. eta vs tors. theta energy: -244.407 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2667.651265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.651265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.072526 (E_RNA) where: Base-Base interactions energy: -1873.797 where: short stacking energy: -797.526 Base-Backbone interact. energy: -2.371 local terms energy: -793.904357 where: bonds (distance) C4'-P energy: -140.109 bonds (distance) P-C4' energy: -149.845 flat angles C4'-P-C4' energy: -169.994 flat angles P-C4'-P energy: -111.157 tors. eta vs tors. theta energy: -222.799 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2536.783811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.783811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.616100 (E_RNA) where: Base-Base interactions energy: -1813.803 where: short stacking energy: -746.080 Base-Backbone interact. energy: -0.625 local terms energy: -726.188074 where: bonds (distance) C4'-P energy: -130.147 bonds (distance) P-C4' energy: -133.751 flat angles C4'-P-C4' energy: -144.147 flat angles P-C4'-P energy: -113.269 tors. eta vs tors. theta energy: -204.875 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -2533.803735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.803735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.988793 (E_RNA) where: Base-Base interactions energy: -1781.145 where: short stacking energy: -739.530 Base-Backbone interact. energy: -2.437 local terms energy: -759.407059 where: bonds (distance) C4'-P energy: -124.024 bonds (distance) P-C4' energy: -145.699 flat angles C4'-P-C4' energy: -155.139 flat angles P-C4'-P energy: -106.764 tors. eta vs tors. theta energy: -227.781 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: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -2474.659565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.659565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.598249 (E_RNA) where: Base-Base interactions energy: -1779.248 where: short stacking energy: -744.219 Base-Backbone interact. energy: -0.416 local terms energy: -704.934480 where: bonds (distance) C4'-P energy: -116.850 bonds (distance) P-C4' energy: -130.020 flat angles C4'-P-C4' energy: -148.156 flat angles P-C4'-P energy: -100.842 tors. eta vs tors. theta energy: -209.066 Dist. restrs. and SS energy: 9.939 (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: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -2320.109813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.109813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.464213 (E_RNA) where: Base-Base interactions energy: -1633.244 where: short stacking energy: -691.186 Base-Backbone interact. energy: -1.575 local terms energy: -699.644680 where: bonds (distance) C4'-P energy: -114.827 bonds (distance) P-C4' energy: -136.036 flat angles C4'-P-C4' energy: -151.244 flat angles P-C4'-P energy: -96.189 tors. eta vs tors. theta energy: -201.348 Dist. restrs. and SS energy: 14.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -2305.484726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.484726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.998990 (E_RNA) where: Base-Base interactions energy: -1648.948 where: short stacking energy: -673.077 Base-Backbone interact. energy: -2.462 local terms energy: -662.588665 where: bonds (distance) C4'-P energy: -121.826 bonds (distance) P-C4' energy: -93.787 flat angles C4'-P-C4' energy: -144.094 flat angles P-C4'-P energy: -96.814 tors. eta vs tors. theta energy: -206.069 Dist. restrs. and SS energy: 8.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -2148.337118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.337118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.776539 (E_RNA) where: Base-Base interactions energy: -1534.467 where: short stacking energy: -634.376 Base-Backbone interact. energy: -2.149 local terms energy: -623.160144 where: bonds (distance) C4'-P energy: -107.839 bonds (distance) P-C4' energy: -110.530 flat angles C4'-P-C4' energy: -125.452 flat angles P-C4'-P energy: -91.957 tors. eta vs tors. theta energy: -187.382 Dist. restrs. and SS energy: 11.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -2099.815193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.815193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.754568 (E_RNA) where: Base-Base interactions energy: -1503.233 where: short stacking energy: -601.567 Base-Backbone interact. energy: -1.240 local terms energy: -606.281539 where: bonds (distance) C4'-P energy: -104.131 bonds (distance) P-C4' energy: -123.482 flat angles C4'-P-C4' energy: -120.674 flat angles P-C4'-P energy: -72.194 tors. eta vs tors. theta energy: -185.800 Dist. restrs. and SS energy: 10.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2791.972614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.972614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.290646 (E_RNA) where: Base-Base interactions energy: -1983.517 where: short stacking energy: -840.279 Base-Backbone interact. energy: -1.304 local terms energy: -809.469612 where: bonds (distance) C4'-P energy: -138.724 bonds (distance) P-C4' energy: -144.424 flat angles C4'-P-C4' energy: -168.095 flat angles P-C4'-P energy: -113.507 tors. eta vs tors. theta energy: -244.720 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2707.815927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.815927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.651460 (E_RNA) where: Base-Base interactions energy: -1954.498 where: short stacking energy: -813.263 Base-Backbone interact. energy: -1.142 local terms energy: -764.011768 where: bonds (distance) C4'-P energy: -133.017 bonds (distance) P-C4' energy: -120.765 flat angles C4'-P-C4' energy: -161.126 flat angles P-C4'-P energy: -115.845 tors. eta vs tors. theta energy: -233.258 Dist. restrs. and SS energy: 11.836 (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: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2687.714784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.714784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.570742 (E_RNA) where: Base-Base interactions energy: -1947.074 where: short stacking energy: -790.496 Base-Backbone interact. energy: -2.328 local terms energy: -742.168529 where: bonds (distance) C4'-P energy: -133.844 bonds (distance) P-C4' energy: -134.141 flat angles C4'-P-C4' energy: -142.708 flat angles P-C4'-P energy: -106.753 tors. eta vs tors. theta energy: -224.723 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2598.998821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.998821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.593806 (E_RNA) where: Base-Base interactions energy: -1855.344 where: short stacking energy: -795.498 Base-Backbone interact. energy: 4.410 local terms energy: -757.659830 where: bonds (distance) C4'-P energy: -133.081 bonds (distance) P-C4' energy: -139.798 flat angles C4'-P-C4' energy: -153.732 flat angles P-C4'-P energy: -103.078 tors. eta vs tors. theta energy: -227.970 Dist. restrs. and SS energy: 9.595 (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: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -2507.311398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.311398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.305684 (E_RNA) where: Base-Base interactions energy: -1783.689 where: short stacking energy: -742.783 Base-Backbone interact. energy: 0.185 local terms energy: -729.801503 where: bonds (distance) C4'-P energy: -135.310 bonds (distance) P-C4' energy: -124.402 flat angles C4'-P-C4' energy: -165.467 flat angles P-C4'-P energy: -97.518 tors. eta vs tors. theta energy: -207.105 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -2481.590009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.590009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.249846 (E_RNA) where: Base-Base interactions energy: -1774.345 where: short stacking energy: -734.556 Base-Backbone interact. energy: 0.049 local terms energy: -718.953937 where: bonds (distance) C4'-P energy: -110.871 bonds (distance) P-C4' energy: -133.972 flat angles C4'-P-C4' energy: -157.406 flat angles P-C4'-P energy: -94.950 tors. eta vs tors. theta energy: -221.755 Dist. restrs. and SS energy: 11.660 (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: 137 Temperature: 1.200000 Total energy: -2330.193069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.193069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.326781 (E_RNA) where: Base-Base interactions energy: -1669.492 where: short stacking energy: -680.895 Base-Backbone interact. energy: -3.474 local terms energy: -665.361120 where: bonds (distance) C4'-P energy: -110.818 bonds (distance) P-C4' energy: -108.976 flat angles C4'-P-C4' energy: -155.461 flat angles P-C4'-P energy: -95.954 tors. eta vs tors. theta energy: -194.152 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: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -2293.909532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.909532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.722854 (E_RNA) where: Base-Base interactions energy: -1658.427 where: short stacking energy: -687.659 Base-Backbone interact. energy: -3.317 local terms energy: -644.978574 where: bonds (distance) C4'-P energy: -113.523 bonds (distance) P-C4' energy: -129.578 flat angles C4'-P-C4' energy: -125.298 flat angles P-C4'-P energy: -88.245 tors. eta vs tors. theta energy: -188.335 Dist. restrs. and SS energy: 12.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -2156.305914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.305914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.278747 (E_RNA) where: Base-Base interactions energy: -1562.405 where: short stacking energy: -643.006 Base-Backbone interact. energy: -0.846 local terms energy: -606.027444 where: bonds (distance) C4'-P energy: -90.267 bonds (distance) P-C4' energy: -128.160 flat angles C4'-P-C4' energy: -128.985 flat angles P-C4'-P energy: -73.708 tors. eta vs tors. theta energy: -184.907 Dist. restrs. and SS energy: 12.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -2124.820834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.820834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.717846 (E_RNA) where: Base-Base interactions energy: -1548.256 where: short stacking energy: -634.760 Base-Backbone interact. energy: 0.820 local terms energy: -596.281514 where: bonds (distance) C4'-P energy: -84.320 bonds (distance) P-C4' energy: -110.623 flat angles C4'-P-C4' energy: -135.056 flat angles P-C4'-P energy: -75.820 tors. eta vs tors. theta energy: -190.463 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: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2789.176774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.176774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.052004 (E_RNA) where: Base-Base interactions energy: -1972.723 where: short stacking energy: -815.544 Base-Backbone interact. energy: -3.684 local terms energy: -814.644469 where: bonds (distance) C4'-P energy: -138.186 bonds (distance) P-C4' energy: -153.968 flat angles C4'-P-C4' energy: -163.527 flat angles P-C4'-P energy: -106.870 tors. eta vs tors. theta energy: -252.095 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2724.602586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.602586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.174522 (E_RNA) where: Base-Base interactions energy: -1943.541 where: short stacking energy: -822.249 Base-Backbone interact. energy: -0.975 local terms energy: -785.658661 where: bonds (distance) C4'-P energy: -133.281 bonds (distance) P-C4' energy: -131.092 flat angles C4'-P-C4' energy: -173.612 flat angles P-C4'-P energy: -109.736 tors. eta vs tors. theta energy: -237.937 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2678.573250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.573250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.658039 (E_RNA) where: Base-Base interactions energy: -1931.116 where: short stacking energy: -801.441 Base-Backbone interact. energy: -0.636 local terms energy: -749.905537 where: bonds (distance) C4'-P energy: -121.437 bonds (distance) P-C4' energy: -147.170 flat angles C4'-P-C4' energy: -152.985 flat angles P-C4'-P energy: -106.570 tors. eta vs tors. theta energy: -221.744 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: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2585.379091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.379091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.794026 (E_RNA) where: Base-Base interactions energy: -1867.794 where: short stacking energy: -788.072 Base-Backbone interact. energy: -1.537 local terms energy: -725.463430 where: bonds (distance) C4'-P energy: -101.900 bonds (distance) P-C4' energy: -133.067 flat angles C4'-P-C4' energy: -155.530 flat angles P-C4'-P energy: -107.960 tors. eta vs tors. theta energy: -227.007 Dist. restrs. and SS energy: 9.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -2502.713596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.713596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.167569 (E_RNA) where: Base-Base interactions energy: -1785.068 where: short stacking energy: -723.986 Base-Backbone interact. energy: -3.953 local terms energy: -718.146714 where: bonds (distance) C4'-P energy: -134.702 bonds (distance) P-C4' energy: -122.817 flat angles C4'-P-C4' energy: -153.629 flat angles P-C4'-P energy: -90.089 tors. eta vs tors. theta energy: -216.910 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -2432.771321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.771321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.149237 (E_RNA) where: Base-Base interactions energy: -1771.446 where: short stacking energy: -756.725 Base-Backbone interact. energy: -0.011 local terms energy: -672.692753 where: bonds (distance) C4'-P energy: -86.885 bonds (distance) P-C4' energy: -126.855 flat angles C4'-P-C4' energy: -152.108 flat angles P-C4'-P energy: -99.499 tors. eta vs tors. theta energy: -207.346 Dist. restrs. and SS energy: 11.378 (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: 138 Temperature: 1.200000 Total energy: -2383.848511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.848511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.651825 (E_RNA) where: Base-Base interactions energy: -1741.193 where: short stacking energy: -714.130 Base-Backbone interact. energy: -1.947 local terms energy: -649.512054 where: bonds (distance) C4'-P energy: -93.364 bonds (distance) P-C4' energy: -124.920 flat angles C4'-P-C4' energy: -133.604 flat angles P-C4'-P energy: -79.745 tors. eta vs tors. theta energy: -217.877 Dist. restrs. and SS energy: 8.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -2336.231865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.231865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.221629 (E_RNA) where: Base-Base interactions energy: -1685.134 where: short stacking energy: -697.745 Base-Backbone interact. energy: -0.059 local terms energy: -666.028041 where: bonds (distance) C4'-P energy: -115.803 bonds (distance) P-C4' energy: -108.677 flat angles C4'-P-C4' energy: -134.017 flat angles P-C4'-P energy: -95.529 tors. eta vs tors. theta energy: -212.002 Dist. restrs. and SS energy: 14.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -2182.083264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.083264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.738133 (E_RNA) where: Base-Base interactions energy: -1510.889 where: short stacking energy: -617.149 Base-Backbone interact. energy: -0.420 local terms energy: -677.429700 where: bonds (distance) C4'-P energy: -111.557 bonds (distance) P-C4' energy: -132.749 flat angles C4'-P-C4' energy: -143.323 flat angles P-C4'-P energy: -111.283 tors. eta vs tors. theta energy: -178.517 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: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -2081.686466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.686466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.129118 (E_RNA) where: Base-Base interactions energy: -1469.714 where: short stacking energy: -598.107 Base-Backbone interact. energy: -1.779 local terms energy: -628.636174 where: bonds (distance) C4'-P energy: -129.439 bonds (distance) P-C4' energy: -114.643 flat angles C4'-P-C4' energy: -129.006 flat angles P-C4'-P energy: -82.143 tors. eta vs tors. theta energy: -173.406 Dist. restrs. and SS energy: 18.443 (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: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2805.381883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.381883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.630013 (E_RNA) where: Base-Base interactions energy: -2011.669 where: short stacking energy: -859.591 Base-Backbone interact. energy: -3.090 local terms energy: -792.871615 where: bonds (distance) C4'-P energy: -142.350 bonds (distance) P-C4' energy: -128.495 flat angles C4'-P-C4' energy: -163.915 flat angles P-C4'-P energy: -111.255 tors. eta vs tors. theta energy: -246.857 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2682.662973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.662973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.182092 (E_RNA) where: Base-Base interactions energy: -1924.099 where: short stacking energy: -819.068 Base-Backbone interact. energy: -1.279 local terms energy: -760.804194 where: bonds (distance) C4'-P energy: -126.912 bonds (distance) P-C4' energy: -137.653 flat angles C4'-P-C4' energy: -169.520 flat angles P-C4'-P energy: -94.701 tors. eta vs tors. theta energy: -232.018 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: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2670.252995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.252995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.605102 (E_RNA) where: Base-Base interactions energy: -1890.981 where: short stacking energy: -795.978 Base-Backbone interact. energy: -1.130 local terms energy: -785.494032 where: bonds (distance) C4'-P energy: -143.172 bonds (distance) P-C4' energy: -135.412 flat angles C4'-P-C4' energy: -159.842 flat angles P-C4'-P energy: -118.251 tors. eta vs tors. theta energy: -228.817 Dist. restrs. and SS energy: 7.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2561.518827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.518827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.570089 (E_RNA) where: Base-Base interactions energy: -1824.720 where: short stacking energy: -778.050 Base-Backbone interact. energy: -5.773 local terms energy: -741.076961 where: bonds (distance) C4'-P energy: -142.278 bonds (distance) P-C4' energy: -133.010 flat angles C4'-P-C4' energy: -146.812 flat angles P-C4'-P energy: -96.991 tors. eta vs tors. theta energy: -221.986 Dist. restrs. and SS energy: 10.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -2509.181352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.181352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.699269 (E_RNA) where: Base-Base interactions energy: -1827.710 where: short stacking energy: -748.200 Base-Backbone interact. energy: -1.519 local terms energy: -686.469895 where: bonds (distance) C4'-P energy: -127.471 bonds (distance) P-C4' energy: -132.707 flat angles C4'-P-C4' energy: -130.451 flat angles P-C4'-P energy: -89.059 tors. eta vs tors. theta energy: -206.781 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: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -2448.780349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.780349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.608779 (E_RNA) where: Base-Base interactions energy: -1742.428 where: short stacking energy: -733.677 Base-Backbone interact. energy: -0.127 local terms energy: -714.053652 where: bonds (distance) C4'-P energy: -118.892 bonds (distance) P-C4' energy: -131.017 flat angles C4'-P-C4' energy: -151.898 flat angles P-C4'-P energy: -97.711 tors. eta vs tors. theta energy: -214.536 Dist. restrs. and SS energy: 7.828 (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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -2389.125699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.125699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.959087 (E_RNA) where: Base-Base interactions energy: -1687.012 where: short stacking energy: -688.945 Base-Backbone interact. energy: -1.248 local terms energy: -708.699369 where: bonds (distance) C4'-P energy: -122.858 bonds (distance) P-C4' energy: -130.467 flat angles C4'-P-C4' energy: -147.521 flat angles P-C4'-P energy: -102.058 tors. eta vs tors. theta energy: -205.795 Dist. restrs. and SS energy: 7.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -2328.453494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.453494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.447151 (E_RNA) where: Base-Base interactions energy: -1678.945 where: short stacking energy: -702.723 Base-Backbone interact. energy: -0.904 local terms energy: -659.597961 where: bonds (distance) C4'-P energy: -113.796 bonds (distance) P-C4' energy: -119.645 flat angles C4'-P-C4' energy: -133.275 flat angles P-C4'-P energy: -82.709 tors. eta vs tors. theta energy: -210.174 Dist. restrs. and SS energy: 10.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -2211.782796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.782796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.190826 (E_RNA) where: Base-Base interactions energy: -1580.101 where: short stacking energy: -681.648 Base-Backbone interact. energy: -1.751 local terms energy: -640.339268 where: bonds (distance) C4'-P energy: -103.496 bonds (distance) P-C4' energy: -126.286 flat angles C4'-P-C4' energy: -134.247 flat angles P-C4'-P energy: -87.791 tors. eta vs tors. theta energy: -188.519 Dist. restrs. and SS energy: 10.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -2144.310276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.310276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.488742 (E_RNA) where: Base-Base interactions energy: -1540.532 where: short stacking energy: -628.176 Base-Backbone interact. energy: -2.623 local terms energy: -609.333436 where: bonds (distance) C4'-P energy: -99.965 bonds (distance) P-C4' energy: -94.395 flat angles C4'-P-C4' energy: -142.034 flat angles P-C4'-P energy: -81.359 tors. eta vs tors. theta energy: -191.580 Dist. restrs. and SS energy: 8.178 (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: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2828.094574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.094574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.586799 (E_RNA) where: Base-Base interactions energy: -2015.955 where: short stacking energy: -842.714 Base-Backbone interact. energy: -4.258 local terms energy: -811.373800 where: bonds (distance) C4'-P energy: -131.285 bonds (distance) P-C4' energy: -148.983 flat angles C4'-P-C4' energy: -169.362 flat angles P-C4'-P energy: -117.500 tors. eta vs tors. theta energy: -244.244 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: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2698.958954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.958954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.242474 (E_RNA) where: Base-Base interactions energy: -1933.589 where: short stacking energy: -811.049 Base-Backbone interact. energy: -0.526 local terms energy: -770.127459 where: bonds (distance) C4'-P energy: -143.185 bonds (distance) P-C4' energy: -137.278 flat angles C4'-P-C4' energy: -154.379 flat angles P-C4'-P energy: -100.811 tors. eta vs tors. theta energy: -234.475 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2649.261552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.261552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.440893 (E_RNA) where: Base-Base interactions energy: -1884.046 where: short stacking energy: -770.290 Base-Backbone interact. energy: -3.944 local terms energy: -771.450563 where: bonds (distance) C4'-P energy: -144.850 bonds (distance) P-C4' energy: -141.671 flat angles C4'-P-C4' energy: -151.130 flat angles P-C4'-P energy: -100.020 tors. eta vs tors. theta energy: -233.780 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: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2588.035988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.035988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.151233 (E_RNA) where: Base-Base interactions energy: -1827.458 where: short stacking energy: -760.145 Base-Backbone interact. energy: -1.708 local terms energy: -769.985465 where: bonds (distance) C4'-P energy: -131.927 bonds (distance) P-C4' energy: -143.134 flat angles C4'-P-C4' energy: -159.390 flat angles P-C4'-P energy: -99.709 tors. eta vs tors. theta energy: -235.825 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: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -2472.209211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.209211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.131121 (E_RNA) where: Base-Base interactions energy: -1764.495 where: short stacking energy: -743.857 Base-Backbone interact. energy: -2.052 local terms energy: -710.583989 where: bonds (distance) C4'-P energy: -123.814 bonds (distance) P-C4' energy: -117.412 flat angles C4'-P-C4' energy: -156.490 flat angles P-C4'-P energy: -95.492 tors. eta vs tors. theta energy: -217.375 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -2435.401392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.401392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.949589 (E_RNA) where: Base-Base interactions energy: -1749.837 where: short stacking energy: -735.719 Base-Backbone interact. energy: 0.766 local terms energy: -695.878452 where: bonds (distance) C4'-P energy: -118.136 bonds (distance) P-C4' energy: -114.794 flat angles C4'-P-C4' energy: -148.939 flat angles P-C4'-P energy: -95.495 tors. eta vs tors. theta energy: -218.513 Dist. restrs. and SS energy: 9.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -2387.840602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.840602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.524538 (E_RNA) where: Base-Base interactions energy: -1736.397 where: short stacking energy: -710.238 Base-Backbone interact. energy: -3.899 local terms energy: -657.229351 where: bonds (distance) C4'-P energy: -125.786 bonds (distance) P-C4' energy: -110.026 flat angles C4'-P-C4' energy: -131.581 flat angles P-C4'-P energy: -82.922 tors. eta vs tors. theta energy: -206.913 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: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -2308.431830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.431830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.140473 (E_RNA) where: Base-Base interactions energy: -1680.646 where: short stacking energy: -693.387 Base-Backbone interact. energy: -1.278 local terms energy: -639.217034 where: bonds (distance) C4'-P energy: -105.736 bonds (distance) P-C4' energy: -108.367 flat angles C4'-P-C4' energy: -148.075 flat angles P-C4'-P energy: -86.954 tors. eta vs tors. theta energy: -190.085 Dist. restrs. and SS energy: 12.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -2202.870171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.870171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.430875 (E_RNA) where: Base-Base interactions energy: -1593.147 where: short stacking energy: -683.809 Base-Backbone interact. energy: -0.075 local terms energy: -622.209490 where: bonds (distance) C4'-P energy: -93.365 bonds (distance) P-C4' energy: -130.578 flat angles C4'-P-C4' energy: -122.392 flat angles P-C4'-P energy: -90.005 tors. eta vs tors. theta energy: -185.870 Dist. restrs. and SS energy: 12.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -2088.728266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.728266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.203814 (E_RNA) where: Base-Base interactions energy: -1556.204 where: short stacking energy: -607.180 Base-Backbone interact. energy: -2.120 local terms energy: -538.879661 where: bonds (distance) C4'-P energy: -79.937 bonds (distance) P-C4' energy: -98.568 flat angles C4'-P-C4' energy: -127.209 flat angles P-C4'-P energy: -67.161 tors. eta vs tors. theta energy: -166.005 Dist. restrs. and SS energy: 8.476 (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: 141 Temperature: 0.900000 Total energy: -2786.415006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.415006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.693788 (E_RNA) where: Base-Base interactions energy: -1979.870 where: short stacking energy: -820.420 Base-Backbone interact. energy: -1.725 local terms energy: -809.099041 where: bonds (distance) C4'-P energy: -149.001 bonds (distance) P-C4' energy: -139.579 flat angles C4'-P-C4' energy: -164.034 flat angles P-C4'-P energy: -118.973 tors. eta vs tors. theta energy: -237.511 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2682.689506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.689506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.270060 (E_RNA) where: Base-Base interactions energy: -1910.347 where: short stacking energy: -803.721 Base-Backbone interact. energy: -2.757 local terms energy: -774.166496 where: bonds (distance) C4'-P energy: -122.337 bonds (distance) P-C4' energy: -149.048 flat angles C4'-P-C4' energy: -166.956 flat angles P-C4'-P energy: -107.576 tors. eta vs tors. theta energy: -228.248 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2644.133632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.133632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.479333 (E_RNA) where: Base-Base interactions energy: -1887.267 where: short stacking energy: -782.580 Base-Backbone interact. energy: -4.636 local terms energy: -759.576565 where: bonds (distance) C4'-P energy: -120.836 bonds (distance) P-C4' energy: -126.770 flat angles C4'-P-C4' energy: -172.721 flat angles P-C4'-P energy: -108.507 tors. eta vs tors. theta energy: -230.741 Dist. restrs. and SS energy: 7.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2568.778555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.778555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.521864 (E_RNA) where: Base-Base interactions energy: -1829.319 where: short stacking energy: -786.847 Base-Backbone interact. energy: -0.563 local terms energy: -745.639199 where: bonds (distance) C4'-P energy: -124.968 bonds (distance) P-C4' energy: -136.931 flat angles C4'-P-C4' energy: -153.172 flat angles P-C4'-P energy: -102.648 tors. eta vs tors. theta energy: -227.920 Dist. restrs. and SS energy: 6.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -2500.038302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.038302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.182254 (E_RNA) where: Base-Base interactions energy: -1794.043 where: short stacking energy: -716.064 Base-Backbone interact. energy: -3.331 local terms energy: -709.808047 where: bonds (distance) C4'-P energy: -126.958 bonds (distance) P-C4' energy: -129.032 flat angles C4'-P-C4' energy: -146.500 flat angles P-C4'-P energy: -92.387 tors. eta vs tors. theta energy: -214.931 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -2482.773825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.773825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.860333 (E_RNA) where: Base-Base interactions energy: -1775.279 where: short stacking energy: -756.929 Base-Backbone interact. energy: -2.219 local terms energy: -712.362458 where: bonds (distance) C4'-P energy: -113.005 bonds (distance) P-C4' energy: -139.071 flat angles C4'-P-C4' energy: -155.980 flat angles P-C4'-P energy: -79.068 tors. eta vs tors. theta energy: -225.239 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -2384.498947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.498947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.744788 (E_RNA) where: Base-Base interactions energy: -1723.285 where: short stacking energy: -733.830 Base-Backbone interact. energy: -0.980 local terms energy: -675.480117 where: bonds (distance) C4'-P energy: -115.692 bonds (distance) P-C4' energy: -111.383 flat angles C4'-P-C4' energy: -137.433 flat angles P-C4'-P energy: -93.676 tors. eta vs tors. theta energy: -217.297 Dist. restrs. and SS energy: 15.246 (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: 141 Temperature: 1.250000 Total energy: -2304.557960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.557960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.866777 (E_RNA) where: Base-Base interactions energy: -1651.814 where: short stacking energy: -690.038 Base-Backbone interact. energy: -0.741 local terms energy: -659.311490 where: bonds (distance) C4'-P energy: -114.985 bonds (distance) P-C4' energy: -115.480 flat angles C4'-P-C4' energy: -134.029 flat angles P-C4'-P energy: -92.187 tors. eta vs tors. theta energy: -202.630 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -2228.617322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.617322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.401220 (E_RNA) where: Base-Base interactions energy: -1638.608 where: short stacking energy: -670.438 Base-Backbone interact. energy: -2.230 local terms energy: -597.563752 where: bonds (distance) C4'-P energy: -98.253 bonds (distance) P-C4' energy: -102.229 flat angles C4'-P-C4' energy: -111.009 flat angles P-C4'-P energy: -93.355 tors. eta vs tors. theta energy: -192.719 Dist. restrs. and SS energy: 9.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -2149.361737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.361737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.948778 (E_RNA) where: Base-Base interactions energy: -1582.282 where: short stacking energy: -634.854 Base-Backbone interact. energy: 3.984 local terms energy: -582.651145 where: bonds (distance) C4'-P energy: -96.644 bonds (distance) P-C4' energy: -96.954 flat angles C4'-P-C4' energy: -135.249 flat angles P-C4'-P energy: -78.912 tors. eta vs tors. theta energy: -174.891 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: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2776.585929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.585929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.352306 (E_RNA) where: Base-Base interactions energy: -1961.214 where: short stacking energy: -850.087 Base-Backbone interact. energy: -4.853 local terms energy: -812.285773 where: bonds (distance) C4'-P energy: -140.599 bonds (distance) P-C4' energy: -151.394 flat angles C4'-P-C4' energy: -166.377 flat angles P-C4'-P energy: -106.983 tors. eta vs tors. theta energy: -246.933 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2700.974579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.974579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.614406 (E_RNA) where: Base-Base interactions energy: -1926.991 where: short stacking energy: -797.146 Base-Backbone interact. energy: 2.264 local terms energy: -780.887270 where: bonds (distance) C4'-P energy: -126.591 bonds (distance) P-C4' energy: -148.706 flat angles C4'-P-C4' energy: -163.908 flat angles P-C4'-P energy: -106.803 tors. eta vs tors. theta energy: -234.879 Dist. restrs. and SS energy: 4.640 (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: 142 Temperature: 1.000000 Total energy: -2650.849314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.849314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.135238 (E_RNA) where: Base-Base interactions energy: -1887.248 where: short stacking energy: -781.523 Base-Backbone interact. energy: -1.374 local terms energy: -769.513160 where: bonds (distance) C4'-P energy: -129.102 bonds (distance) P-C4' energy: -121.536 flat angles C4'-P-C4' energy: -157.642 flat angles P-C4'-P energy: -122.286 tors. eta vs tors. theta energy: -238.946 Dist. restrs. and SS energy: 7.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2599.892828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.892828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.552813 (E_RNA) where: Base-Base interactions energy: -1886.891 where: short stacking energy: -780.539 Base-Backbone interact. energy: -0.412 local terms energy: -723.250506 where: bonds (distance) C4'-P energy: -111.326 bonds (distance) P-C4' energy: -130.085 flat angles C4'-P-C4' energy: -152.277 flat angles P-C4'-P energy: -97.490 tors. eta vs tors. theta energy: -232.072 Dist. restrs. and SS energy: 10.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -2561.336197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.336197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.061710 (E_RNA) where: Base-Base interactions energy: -1803.417 where: short stacking energy: -758.978 Base-Backbone interact. energy: -0.872 local terms energy: -766.772459 where: bonds (distance) C4'-P energy: -138.745 bonds (distance) P-C4' energy: -131.818 flat angles C4'-P-C4' energy: -161.554 flat angles P-C4'-P energy: -106.355 tors. eta vs tors. theta energy: -228.300 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -2477.772244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.772244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.521879 (E_RNA) where: Base-Base interactions energy: -1782.183 where: short stacking energy: -728.595 Base-Backbone interact. energy: -2.395 local terms energy: -696.944263 where: bonds (distance) C4'-P energy: -125.847 bonds (distance) P-C4' energy: -125.664 flat angles C4'-P-C4' energy: -142.364 flat angles P-C4'-P energy: -93.935 tors. eta vs tors. theta energy: -209.134 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -2418.172332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.172332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.604929 (E_RNA) where: Base-Base interactions energy: -1730.394 where: short stacking energy: -733.576 Base-Backbone interact. energy: 2.109 local terms energy: -697.319803 where: bonds (distance) C4'-P energy: -114.403 bonds (distance) P-C4' energy: -116.798 flat angles C4'-P-C4' energy: -142.607 flat angles P-C4'-P energy: -104.355 tors. eta vs tors. theta energy: -219.156 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -2326.970790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.970790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.505867 (E_RNA) where: Base-Base interactions energy: -1690.377 where: short stacking energy: -690.224 Base-Backbone interact. energy: -0.833 local terms energy: -646.295145 where: bonds (distance) C4'-P energy: -120.257 bonds (distance) P-C4' energy: -101.184 flat angles C4'-P-C4' energy: -138.922 flat angles P-C4'-P energy: -86.031 tors. eta vs tors. theta energy: -199.901 Dist. restrs. and SS energy: 10.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -2229.965555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.965555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.808000 (E_RNA) where: Base-Base interactions energy: -1630.695 where: short stacking energy: -655.888 Base-Backbone interact. energy: -2.202 local terms energy: -610.911276 where: bonds (distance) C4'-P energy: -94.468 bonds (distance) P-C4' energy: -118.719 flat angles C4'-P-C4' energy: -123.110 flat angles P-C4'-P energy: -76.816 tors. eta vs tors. theta energy: -197.798 Dist. restrs. and SS energy: 13.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -2056.304855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.304855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.656859 (E_RNA) where: Base-Base interactions energy: -1508.013 where: short stacking energy: -622.401 Base-Backbone interact. energy: -0.598 local terms energy: -556.045551 where: bonds (distance) C4'-P energy: -101.518 bonds (distance) P-C4' energy: -103.382 flat angles C4'-P-C4' energy: -112.916 flat angles P-C4'-P energy: -70.529 tors. eta vs tors. theta energy: -167.702 Dist. restrs. and SS energy: 8.352 (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: 143 Temperature: 0.900000 Total energy: -2777.616008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.616008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.318858 (E_RNA) where: Base-Base interactions energy: -1971.622 where: short stacking energy: -825.277 Base-Backbone interact. energy: -3.786 local terms energy: -805.910855 where: bonds (distance) C4'-P energy: -139.415 bonds (distance) P-C4' energy: -147.751 flat angles C4'-P-C4' energy: -163.950 flat angles P-C4'-P energy: -119.813 tors. eta vs tors. theta energy: -234.982 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2699.525624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.525624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.469651 (E_RNA) where: Base-Base interactions energy: -1913.193 where: short stacking energy: -812.410 Base-Backbone interact. energy: 0.406 local terms energy: -790.682795 where: bonds (distance) C4'-P energy: -136.918 bonds (distance) P-C4' energy: -144.661 flat angles C4'-P-C4' energy: -167.683 flat angles P-C4'-P energy: -111.412 tors. eta vs tors. theta energy: -230.009 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2667.880230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.880230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.798876 (E_RNA) where: Base-Base interactions energy: -1906.501 where: short stacking energy: -811.298 Base-Backbone interact. energy: -0.047 local terms energy: -770.251474 where: bonds (distance) C4'-P energy: -132.335 bonds (distance) P-C4' energy: -137.311 flat angles C4'-P-C4' energy: -162.198 flat angles P-C4'-P energy: -104.827 tors. eta vs tors. theta energy: -233.580 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: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2617.299904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.299904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.742757 (E_RNA) where: Base-Base interactions energy: -1857.033 where: short stacking energy: -776.263 Base-Backbone interact. energy: -1.230 local terms energy: -767.479790 where: bonds (distance) C4'-P energy: -133.060 bonds (distance) P-C4' energy: -127.525 flat angles C4'-P-C4' energy: -162.070 flat angles P-C4'-P energy: -115.383 tors. eta vs tors. theta energy: -229.442 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: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -2516.911722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.911722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.963082 (E_RNA) where: Base-Base interactions energy: -1794.161 where: short stacking energy: -774.011 Base-Backbone interact. energy: -0.023 local terms energy: -730.778873 where: bonds (distance) C4'-P energy: -130.723 bonds (distance) P-C4' energy: -129.787 flat angles C4'-P-C4' energy: -158.201 flat angles P-C4'-P energy: -92.286 tors. eta vs tors. theta energy: -219.781 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -2487.254629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.254629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.038911 (E_RNA) where: Base-Base interactions energy: -1814.516 where: short stacking energy: -739.885 Base-Backbone interact. energy: -1.845 local terms energy: -674.677742 where: bonds (distance) C4'-P energy: -114.927 bonds (distance) P-C4' energy: -95.908 flat angles C4'-P-C4' energy: -147.807 flat angles P-C4'-P energy: -98.904 tors. eta vs tors. theta energy: -217.131 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -2402.893218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.893218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.324190 (E_RNA) where: Base-Base interactions energy: -1723.844 where: short stacking energy: -722.966 Base-Backbone interact. energy: 1.915 local terms energy: -689.395053 where: bonds (distance) C4'-P energy: -124.398 bonds (distance) P-C4' energy: -106.969 flat angles C4'-P-C4' energy: -146.465 flat angles P-C4'-P energy: -100.698 tors. eta vs tors. theta energy: -210.865 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -2286.783482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.783482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.589608 (E_RNA) where: Base-Base interactions energy: -1663.610 where: short stacking energy: -696.203 Base-Backbone interact. energy: -0.788 local terms energy: -635.191422 where: bonds (distance) C4'-P energy: -93.907 bonds (distance) P-C4' energy: -122.071 flat angles C4'-P-C4' energy: -142.087 flat angles P-C4'-P energy: -85.807 tors. eta vs tors. theta energy: -191.319 Dist. restrs. and SS energy: 12.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -2256.717780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.717780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.378060 (E_RNA) where: Base-Base interactions energy: -1647.770 where: short stacking energy: -661.035 Base-Backbone interact. energy: 5.206 local terms energy: -626.813346 where: bonds (distance) C4'-P energy: -91.443 bonds (distance) P-C4' energy: -106.119 flat angles C4'-P-C4' energy: -139.492 flat angles P-C4'-P energy: -94.848 tors. eta vs tors. theta energy: -194.912 Dist. restrs. and SS energy: 12.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -2112.265571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.265571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.308740 (E_RNA) where: Base-Base interactions energy: -1499.594 where: short stacking energy: -615.706 Base-Backbone interact. energy: -4.118 local terms energy: -617.597313 where: bonds (distance) C4'-P energy: -118.512 bonds (distance) P-C4' energy: -127.481 flat angles C4'-P-C4' energy: -123.642 flat angles P-C4'-P energy: -74.720 tors. eta vs tors. theta energy: -173.242 Dist. restrs. and SS energy: 9.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2782.421545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.421545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.450976 (E_RNA) where: Base-Base interactions energy: -1961.742 where: short stacking energy: -831.743 Base-Backbone interact. energy: -2.492 local terms energy: -822.217112 where: bonds (distance) C4'-P energy: -137.662 bonds (distance) P-C4' energy: -147.654 flat angles C4'-P-C4' energy: -175.692 flat angles P-C4'-P energy: -119.842 tors. eta vs tors. theta energy: -241.367 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2704.937306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.937306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.248397 (E_RNA) where: Base-Base interactions energy: -1918.639 where: short stacking energy: -798.444 Base-Backbone interact. energy: -4.968 local terms energy: -786.641423 where: bonds (distance) C4'-P energy: -131.557 bonds (distance) P-C4' energy: -149.633 flat angles C4'-P-C4' energy: -159.785 flat angles P-C4'-P energy: -112.569 tors. eta vs tors. theta energy: -233.097 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2650.692977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.692977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.096447 (E_RNA) where: Base-Base interactions energy: -1920.210 where: short stacking energy: -804.177 Base-Backbone interact. energy: -2.054 local terms energy: -736.832584 where: bonds (distance) C4'-P energy: -116.329 bonds (distance) P-C4' energy: -120.201 flat angles C4'-P-C4' energy: -160.326 flat angles P-C4'-P energy: -108.188 tors. eta vs tors. theta energy: -231.789 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2597.238455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.238455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.764390 (E_RNA) where: Base-Base interactions energy: -1846.099 where: short stacking energy: -788.065 Base-Backbone interact. energy: -0.195 local terms energy: -760.470841 where: bonds (distance) C4'-P energy: -134.896 bonds (distance) P-C4' energy: -118.513 flat angles C4'-P-C4' energy: -169.272 flat angles P-C4'-P energy: -101.455 tors. eta vs tors. theta energy: -236.334 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: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -2535.425186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.425186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.258541 (E_RNA) where: Base-Base interactions energy: -1819.322 where: short stacking energy: -771.926 Base-Backbone interact. energy: -2.025 local terms energy: -719.911549 where: bonds (distance) C4'-P energy: -116.351 bonds (distance) P-C4' energy: -123.200 flat angles C4'-P-C4' energy: -147.604 flat angles P-C4'-P energy: -107.044 tors. eta vs tors. theta energy: -225.713 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -2426.588381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.588381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.281137 (E_RNA) where: Base-Base interactions energy: -1748.034 where: short stacking energy: -709.137 Base-Backbone interact. energy: 0.272 local terms energy: -688.519411 where: bonds (distance) C4'-P energy: -123.000 bonds (distance) P-C4' energy: -111.124 flat angles C4'-P-C4' energy: -145.828 flat angles P-C4'-P energy: -109.048 tors. eta vs tors. theta energy: -199.519 Dist. restrs. and SS energy: 9.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -2324.505830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.505830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.036558 (E_RNA) where: Base-Base interactions energy: -1666.847 where: short stacking energy: -659.516 Base-Backbone interact. energy: -1.110 local terms energy: -664.079969 where: bonds (distance) C4'-P energy: -112.658 bonds (distance) P-C4' energy: -120.926 flat angles C4'-P-C4' energy: -151.228 flat angles P-C4'-P energy: -75.527 tors. eta vs tors. theta energy: -203.741 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -2320.933514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.933514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.138873 (E_RNA) where: Base-Base interactions energy: -1693.193 where: short stacking energy: -673.938 Base-Backbone interact. energy: 0.146 local terms energy: -637.091700 where: bonds (distance) C4'-P energy: -97.882 bonds (distance) P-C4' energy: -117.017 flat angles C4'-P-C4' energy: -142.992 flat angles P-C4'-P energy: -83.757 tors. eta vs tors. theta energy: -195.444 Dist. restrs. and SS energy: 9.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -2228.186311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.186311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.696347 (E_RNA) where: Base-Base interactions energy: -1602.947 where: short stacking energy: -648.155 Base-Backbone interact. energy: -3.162 local terms energy: -633.587211 where: bonds (distance) C4'-P energy: -106.871 bonds (distance) P-C4' energy: -86.568 flat angles C4'-P-C4' energy: -140.752 flat angles P-C4'-P energy: -97.368 tors. eta vs tors. theta energy: -202.027 Dist. restrs. and SS energy: 11.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -2141.225496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.225496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.499805 (E_RNA) where: Base-Base interactions energy: -1556.122 where: short stacking energy: -634.992 Base-Backbone interact. energy: -0.337 local terms energy: -595.040786 where: bonds (distance) C4'-P energy: -114.643 bonds (distance) P-C4' energy: -102.061 flat angles C4'-P-C4' energy: -131.283 flat angles P-C4'-P energy: -73.791 tors. eta vs tors. theta energy: -173.264 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2763.818785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.818785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.823390 (E_RNA) where: Base-Base interactions energy: -1967.468 where: short stacking energy: -834.613 Base-Backbone interact. energy: -2.851 local terms energy: -798.504233 where: bonds (distance) C4'-P energy: -135.393 bonds (distance) P-C4' energy: -142.264 flat angles C4'-P-C4' energy: -162.480 flat angles P-C4'-P energy: -117.441 tors. eta vs tors. theta energy: -240.926 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2727.823089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.823089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.290199 (E_RNA) where: Base-Base interactions energy: -1932.656 where: short stacking energy: -809.800 Base-Backbone interact. energy: -1.058 local terms energy: -802.575955 where: bonds (distance) C4'-P energy: -145.427 bonds (distance) P-C4' energy: -140.999 flat angles C4'-P-C4' energy: -165.997 flat angles P-C4'-P energy: -115.534 tors. eta vs tors. theta energy: -234.618 Dist. restrs. and SS energy: 8.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2651.101362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.101362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.549244 (E_RNA) where: Base-Base interactions energy: -1920.759 where: short stacking energy: -804.588 Base-Backbone interact. energy: -0.616 local terms energy: -733.175169 where: bonds (distance) C4'-P energy: -131.267 bonds (distance) P-C4' energy: -135.646 flat angles C4'-P-C4' energy: -151.445 flat angles P-C4'-P energy: -93.172 tors. eta vs tors. theta energy: -221.645 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2574.102363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.102363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.424282 (E_RNA) where: Base-Base interactions energy: -1848.997 where: short stacking energy: -770.934 Base-Backbone interact. energy: 0.471 local terms energy: -728.897818 where: bonds (distance) C4'-P energy: -122.952 bonds (distance) P-C4' energy: -129.266 flat angles C4'-P-C4' energy: -153.555 flat angles P-C4'-P energy: -100.664 tors. eta vs tors. theta energy: -222.461 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -2545.313088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.313088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.847489 (E_RNA) where: Base-Base interactions energy: -1811.982 where: short stacking energy: -760.094 Base-Backbone interact. energy: 0.424 local terms energy: -743.290082 where: bonds (distance) C4'-P energy: -123.515 bonds (distance) P-C4' energy: -141.749 flat angles C4'-P-C4' energy: -153.452 flat angles P-C4'-P energy: -100.851 tors. eta vs tors. theta energy: -223.722 Dist. restrs. and SS energy: 9.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -2416.774003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.774003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.406494 (E_RNA) where: Base-Base interactions energy: -1735.366 where: short stacking energy: -707.046 Base-Backbone interact. energy: -2.211 local terms energy: -690.830380 where: bonds (distance) C4'-P energy: -130.644 bonds (distance) P-C4' energy: -118.862 flat angles C4'-P-C4' energy: -146.798 flat angles P-C4'-P energy: -93.001 tors. eta vs tors. theta energy: -201.526 Dist. restrs. and SS energy: 11.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -2381.292733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.292733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.836923 (E_RNA) where: Base-Base interactions energy: -1710.683 where: short stacking energy: -725.063 Base-Backbone interact. energy: -1.677 local terms energy: -681.477552 where: bonds (distance) C4'-P energy: -121.163 bonds (distance) P-C4' energy: -119.499 flat angles C4'-P-C4' energy: -146.399 flat angles P-C4'-P energy: -90.479 tors. eta vs tors. theta energy: -203.938 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: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -2319.436250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.436250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.627689 (E_RNA) where: Base-Base interactions energy: -1701.972 where: short stacking energy: -706.743 Base-Backbone interact. energy: -1.187 local terms energy: -624.468591 where: bonds (distance) C4'-P energy: -94.362 bonds (distance) P-C4' energy: -99.491 flat angles C4'-P-C4' energy: -146.680 flat angles P-C4'-P energy: -82.482 tors. eta vs tors. theta energy: -201.454 Dist. restrs. and SS energy: 8.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -2195.220129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.220129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.787507 (E_RNA) where: Base-Base interactions energy: -1607.911 where: short stacking energy: -662.249 Base-Backbone interact. energy: -0.339 local terms energy: -600.537360 where: bonds (distance) C4'-P energy: -107.072 bonds (distance) P-C4' energy: -93.962 flat angles C4'-P-C4' energy: -136.828 flat angles P-C4'-P energy: -84.379 tors. eta vs tors. theta energy: -178.296 Dist. restrs. and SS energy: 13.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -2098.957607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.957607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.672495 (E_RNA) where: Base-Base interactions energy: -1513.537 where: short stacking energy: -605.332 Base-Backbone interact. energy: -0.586 local terms energy: -598.549391 where: bonds (distance) C4'-P energy: -114.669 bonds (distance) P-C4' energy: -99.839 flat angles C4'-P-C4' energy: -135.020 flat angles P-C4'-P energy: -71.948 tors. eta vs tors. theta energy: -177.073 Dist. restrs. and SS energy: 13.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2757.837908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.837908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.532423 (E_RNA) where: Base-Base interactions energy: -1974.761 where: short stacking energy: -825.165 Base-Backbone interact. energy: -5.145 local terms energy: -780.626207 where: bonds (distance) C4'-P energy: -137.426 bonds (distance) P-C4' energy: -134.625 flat angles C4'-P-C4' energy: -159.764 flat angles P-C4'-P energy: -106.609 tors. eta vs tors. theta energy: -242.202 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2705.010561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.010561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.213404 (E_RNA) where: Base-Base interactions energy: -1916.207 where: short stacking energy: -806.406 Base-Backbone interact. energy: -0.430 local terms energy: -795.576850 where: bonds (distance) C4'-P energy: -127.354 bonds (distance) P-C4' energy: -153.940 flat angles C4'-P-C4' energy: -164.261 flat angles P-C4'-P energy: -116.104 tors. eta vs tors. theta energy: -233.917 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2649.827360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.827360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.366810 (E_RNA) where: Base-Base interactions energy: -1903.244 where: short stacking energy: -799.152 Base-Backbone interact. energy: -2.367 local terms energy: -748.755142 where: bonds (distance) C4'-P energy: -112.551 bonds (distance) P-C4' energy: -142.395 flat angles C4'-P-C4' energy: -160.596 flat angles P-C4'-P energy: -109.864 tors. eta vs tors. theta energy: -223.349 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2616.794484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.794484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.111202 (E_RNA) where: Base-Base interactions energy: -1862.650 where: short stacking energy: -777.174 Base-Backbone interact. energy: -2.817 local terms energy: -753.644850 where: bonds (distance) C4'-P energy: -127.439 bonds (distance) P-C4' energy: -130.269 flat angles C4'-P-C4' energy: -159.052 flat angles P-C4'-P energy: -108.242 tors. eta vs tors. theta energy: -228.643 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -2550.658726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.658726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.490777 (E_RNA) where: Base-Base interactions energy: -1833.086 where: short stacking energy: -774.487 Base-Backbone interact. energy: -0.134 local terms energy: -725.271044 where: bonds (distance) C4'-P energy: -123.585 bonds (distance) P-C4' energy: -110.596 flat angles C4'-P-C4' energy: -167.532 flat angles P-C4'-P energy: -100.740 tors. eta vs tors. theta energy: -222.818 Dist. restrs. and SS energy: 7.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -2438.649421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.649421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.958647 (E_RNA) where: Base-Base interactions energy: -1756.827 where: short stacking energy: -744.694 Base-Backbone interact. energy: -2.156 local terms energy: -685.975515 where: bonds (distance) C4'-P energy: -126.088 bonds (distance) P-C4' energy: -113.824 flat angles C4'-P-C4' energy: -146.140 flat angles P-C4'-P energy: -82.261 tors. eta vs tors. theta energy: -217.663 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -2377.846326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.846326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.676446 (E_RNA) where: Base-Base interactions energy: -1700.803 where: short stacking energy: -731.004 Base-Backbone interact. energy: -2.772 local terms energy: -686.101803 where: bonds (distance) C4'-P energy: -125.818 bonds (distance) P-C4' energy: -125.865 flat angles C4'-P-C4' energy: -146.232 flat angles P-C4'-P energy: -75.425 tors. eta vs tors. theta energy: -212.763 Dist. restrs. and SS energy: 11.830 (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: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -2272.690678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.690678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.953159 (E_RNA) where: Base-Base interactions energy: -1663.973 where: short stacking energy: -669.923 Base-Backbone interact. energy: 1.476 local terms energy: -616.456098 where: bonds (distance) C4'-P energy: -89.086 bonds (distance) P-C4' energy: -103.672 flat angles C4'-P-C4' energy: -142.062 flat angles P-C4'-P energy: -87.287 tors. eta vs tors. theta energy: -194.350 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -2251.101592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.101592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.432129 (E_RNA) where: Base-Base interactions energy: -1620.520 where: short stacking energy: -658.053 Base-Backbone interact. energy: 0.461 local terms energy: -641.373209 where: bonds (distance) C4'-P energy: -110.241 bonds (distance) P-C4' energy: -98.739 flat angles C4'-P-C4' energy: -133.521 flat angles P-C4'-P energy: -99.501 tors. eta vs tors. theta energy: -199.371 Dist. restrs. and SS energy: 10.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -2117.216325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.216325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.555716 (E_RNA) where: Base-Base interactions energy: -1558.924 where: short stacking energy: -623.015 Base-Backbone interact. energy: -2.433 local terms energy: -563.198607 where: bonds (distance) C4'-P energy: -108.968 bonds (distance) P-C4' energy: -91.275 flat angles C4'-P-C4' energy: -135.172 flat angles P-C4'-P energy: -60.462 tors. eta vs tors. theta energy: -167.322 Dist. restrs. and SS energy: 7.339 (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: 147 Temperature: 0.900000 Total energy: -2792.567204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.567204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.742148 (E_RNA) where: Base-Base interactions energy: -1980.666 where: short stacking energy: -830.049 Base-Backbone interact. energy: -1.734 local terms energy: -812.341738 where: bonds (distance) C4'-P energy: -134.756 bonds (distance) P-C4' energy: -145.728 flat angles C4'-P-C4' energy: -172.672 flat angles P-C4'-P energy: -111.426 tors. eta vs tors. theta energy: -247.760 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2694.417122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.417122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.767751 (E_RNA) where: Base-Base interactions energy: -1928.031 where: short stacking energy: -817.294 Base-Backbone interact. energy: 0.792 local terms energy: -776.528811 where: bonds (distance) C4'-P energy: -135.076 bonds (distance) P-C4' energy: -148.416 flat angles C4'-P-C4' energy: -147.109 flat angles P-C4'-P energy: -97.295 tors. eta vs tors. theta energy: -248.634 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2634.248083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.248083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.879778 (E_RNA) where: Base-Base interactions energy: -1872.644 where: short stacking energy: -774.059 Base-Backbone interact. energy: -3.154 local terms energy: -762.082110 where: bonds (distance) C4'-P energy: -125.460 bonds (distance) P-C4' energy: -128.037 flat angles C4'-P-C4' energy: -155.920 flat angles P-C4'-P energy: -114.324 tors. eta vs tors. theta energy: -238.342 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2589.756706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.756706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.778496 (E_RNA) where: Base-Base interactions energy: -1846.045 where: short stacking energy: -783.286 Base-Backbone interact. energy: -0.274 local terms energy: -746.459288 where: bonds (distance) C4'-P energy: -128.689 bonds (distance) P-C4' energy: -123.453 flat angles C4'-P-C4' energy: -165.135 flat angles P-C4'-P energy: -98.260 tors. eta vs tors. theta energy: -230.923 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2536.634464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.634464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.710170 (E_RNA) where: Base-Base interactions energy: -1800.995 where: short stacking energy: -769.773 Base-Backbone interact. energy: -0.522 local terms energy: -744.193453 where: bonds (distance) C4'-P energy: -126.512 bonds (distance) P-C4' energy: -143.049 flat angles C4'-P-C4' energy: -139.561 flat angles P-C4'-P energy: -98.079 tors. eta vs tors. theta energy: -236.992 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -2451.713934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.713934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.640453 (E_RNA) where: Base-Base interactions energy: -1779.514 where: short stacking energy: -729.700 Base-Backbone interact. energy: 1.656 local terms energy: -682.782204 where: bonds (distance) C4'-P energy: -124.284 bonds (distance) P-C4' energy: -99.416 flat angles C4'-P-C4' energy: -148.717 flat angles P-C4'-P energy: -99.869 tors. eta vs tors. theta energy: -210.496 Dist. restrs. and SS energy: 8.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -2396.190023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.190023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.124946 (E_RNA) where: Base-Base interactions energy: -1718.529 where: short stacking energy: -734.761 Base-Backbone interact. energy: -2.865 local terms energy: -684.731250 where: bonds (distance) C4'-P energy: -132.211 bonds (distance) P-C4' energy: -100.759 flat angles C4'-P-C4' energy: -155.547 flat angles P-C4'-P energy: -85.841 tors. eta vs tors. theta energy: -210.372 Dist. restrs. and SS energy: 9.935 (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: 147 Temperature: 1.250000 Total energy: -2294.616031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.616031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.254483 (E_RNA) where: Base-Base interactions energy: -1618.692 where: short stacking energy: -684.442 Base-Backbone interact. energy: -4.764 local terms energy: -682.799109 where: bonds (distance) C4'-P energy: -130.917 bonds (distance) P-C4' energy: -107.186 flat angles C4'-P-C4' energy: -147.318 flat angles P-C4'-P energy: -95.783 tors. eta vs tors. theta energy: -201.594 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: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -2217.823980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.823980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.099115 (E_RNA) where: Base-Base interactions energy: -1593.755 where: short stacking energy: -652.126 Base-Backbone interact. energy: -0.637 local terms energy: -630.707051 where: bonds (distance) C4'-P energy: -104.357 bonds (distance) P-C4' energy: -109.626 flat angles C4'-P-C4' energy: -129.956 flat angles P-C4'-P energy: -103.704 tors. eta vs tors. theta energy: -183.065 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -2081.632417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.632417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.969273 (E_RNA) where: Base-Base interactions energy: -1509.586 where: short stacking energy: -575.527 Base-Backbone interact. energy: 2.833 local terms energy: -581.216490 where: bonds (distance) C4'-P energy: -107.280 bonds (distance) P-C4' energy: -114.088 flat angles C4'-P-C4' energy: -126.774 flat angles P-C4'-P energy: -75.480 tors. eta vs tors. theta energy: -157.594 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2753.633522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.633522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.672113 (E_RNA) where: Base-Base interactions energy: -1939.296 where: short stacking energy: -818.879 Base-Backbone interact. energy: -1.801 local terms energy: -820.575248 where: bonds (distance) C4'-P energy: -139.322 bonds (distance) P-C4' energy: -144.030 flat angles C4'-P-C4' energy: -165.751 flat angles P-C4'-P energy: -126.230 tors. eta vs tors. theta energy: -245.242 Dist. restrs. and SS energy: 8.039 (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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2725.603978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.603978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.327930 (E_RNA) where: Base-Base interactions energy: -1929.044 where: short stacking energy: -833.653 Base-Backbone interact. energy: -2.980 local terms energy: -795.304275 where: bonds (distance) C4'-P energy: -144.961 bonds (distance) P-C4' energy: -142.839 flat angles C4'-P-C4' energy: -152.951 flat angles P-C4'-P energy: -116.649 tors. eta vs tors. theta energy: -237.905 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2648.430399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.430399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.680446 (E_RNA) where: Base-Base interactions energy: -1908.024 where: short stacking energy: -799.451 Base-Backbone interact. energy: -0.258 local terms energy: -745.397853 where: bonds (distance) C4'-P energy: -131.058 bonds (distance) P-C4' energy: -116.982 flat angles C4'-P-C4' energy: -160.100 flat angles P-C4'-P energy: -107.771 tors. eta vs tors. theta energy: -229.487 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2630.355587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.355587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.100508 (E_RNA) where: Base-Base interactions energy: -1883.379 where: short stacking energy: -787.230 Base-Backbone interact. energy: 0.414 local terms energy: -750.135840 where: bonds (distance) C4'-P energy: -124.459 bonds (distance) P-C4' energy: -140.138 flat angles C4'-P-C4' energy: -159.090 flat angles P-C4'-P energy: -102.583 tors. eta vs tors. theta energy: -223.865 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -2540.845384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.845384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.755434 (E_RNA) where: Base-Base interactions energy: -1817.199 where: short stacking energy: -764.654 Base-Backbone interact. energy: -3.320 local terms energy: -730.236392 where: bonds (distance) C4'-P energy: -132.415 bonds (distance) P-C4' energy: -123.928 flat angles C4'-P-C4' energy: -149.058 flat angles P-C4'-P energy: -103.027 tors. eta vs tors. theta energy: -221.809 Dist. restrs. and SS energy: 9.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -2440.792663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.792663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.368841 (E_RNA) where: Base-Base interactions energy: -1752.508 where: short stacking energy: -706.982 Base-Backbone interact. energy: -3.095 local terms energy: -694.766147 where: bonds (distance) C4'-P energy: -123.188 bonds (distance) P-C4' energy: -120.818 flat angles C4'-P-C4' energy: -143.346 flat angles P-C4'-P energy: -101.530 tors. eta vs tors. theta energy: -205.884 Dist. restrs. and SS energy: 9.576 (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: 148 Temperature: 1.200000 Total energy: -2387.699328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.699328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.080967 (E_RNA) where: Base-Base interactions energy: -1716.614 where: short stacking energy: -721.807 Base-Backbone interact. energy: -2.561 local terms energy: -678.905233 where: bonds (distance) C4'-P energy: -101.681 bonds (distance) P-C4' energy: -122.057 flat angles C4'-P-C4' energy: -161.535 flat angles P-C4'-P energy: -87.910 tors. eta vs tors. theta energy: -205.721 Dist. restrs. and SS energy: 10.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -2331.413804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.413804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.518188 (E_RNA) where: Base-Base interactions energy: -1656.513 where: short stacking energy: -699.655 Base-Backbone interact. energy: -0.932 local terms energy: -682.073739 where: bonds (distance) C4'-P energy: -110.431 bonds (distance) P-C4' energy: -127.653 flat angles C4'-P-C4' energy: -142.183 flat angles P-C4'-P energy: -94.545 tors. eta vs tors. theta energy: -207.261 Dist. restrs. and SS energy: 8.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -2179.060876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.060876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.768474 (E_RNA) where: Base-Base interactions energy: -1553.330 where: short stacking energy: -642.080 Base-Backbone interact. energy: -2.610 local terms energy: -632.828825 where: bonds (distance) C4'-P energy: -127.869 bonds (distance) P-C4' energy: -109.555 flat angles C4'-P-C4' energy: -128.971 flat angles P-C4'-P energy: -86.625 tors. eta vs tors. theta energy: -179.808 Dist. restrs. and SS energy: 9.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -2143.776946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.776946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.176603 (E_RNA) where: Base-Base interactions energy: -1543.201 where: short stacking energy: -635.637 Base-Backbone interact. energy: -0.519 local terms energy: -610.456693 where: bonds (distance) C4'-P energy: -113.671 bonds (distance) P-C4' energy: -95.596 flat angles C4'-P-C4' energy: -156.480 flat angles P-C4'-P energy: -69.608 tors. eta vs tors. theta energy: -175.102 Dist. restrs. and SS energy: 10.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2731.678765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.678765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.083517 (E_RNA) where: Base-Base interactions energy: -1953.290 where: short stacking energy: -814.946 Base-Backbone interact. energy: -1.405 local terms energy: -785.388336 where: bonds (distance) C4'-P energy: -137.690 bonds (distance) P-C4' energy: -136.189 flat angles C4'-P-C4' energy: -171.771 flat angles P-C4'-P energy: -109.111 tors. eta vs tors. theta energy: -230.628 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2736.596897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.596897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.122769 (E_RNA) where: Base-Base interactions energy: -1925.528 where: short stacking energy: -807.083 Base-Backbone interact. energy: -2.141 local terms energy: -810.453245 where: bonds (distance) C4'-P energy: -144.434 bonds (distance) P-C4' energy: -149.720 flat angles C4'-P-C4' energy: -165.514 flat angles P-C4'-P energy: -102.011 tors. eta vs tors. theta energy: -248.776 Dist. restrs. and SS energy: 1.526 (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: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2603.002740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.002740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.955678 (E_RNA) where: Base-Base interactions energy: -1864.865 where: short stacking energy: -763.088 Base-Backbone interact. energy: -0.013 local terms energy: -741.077318 where: bonds (distance) C4'-P energy: -137.330 bonds (distance) P-C4' energy: -129.909 flat angles C4'-P-C4' energy: -146.521 flat angles P-C4'-P energy: -105.675 tors. eta vs tors. theta energy: -221.643 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2606.923522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.923522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.694412 (E_RNA) where: Base-Base interactions energy: -1840.499 where: short stacking energy: -770.141 Base-Backbone interact. energy: -3.611 local terms energy: -768.584297 where: bonds (distance) C4'-P energy: -121.784 bonds (distance) P-C4' energy: -147.852 flat angles C4'-P-C4' energy: -163.335 flat angles P-C4'-P energy: -115.747 tors. eta vs tors. theta energy: -219.866 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -2515.345707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.345707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.977319 (E_RNA) where: Base-Base interactions energy: -1771.588 where: short stacking energy: -713.778 Base-Backbone interact. energy: -2.221 local terms energy: -750.168652 where: bonds (distance) C4'-P energy: -141.766 bonds (distance) P-C4' energy: -134.268 flat angles C4'-P-C4' energy: -157.630 flat angles P-C4'-P energy: -94.283 tors. eta vs tors. theta energy: -222.222 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -2457.773510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.773510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.122483 (E_RNA) where: Base-Base interactions energy: -1754.015 where: short stacking energy: -729.976 Base-Backbone interact. energy: 2.798 local terms energy: -714.906069 where: bonds (distance) C4'-P energy: -123.140 bonds (distance) P-C4' energy: -125.471 flat angles C4'-P-C4' energy: -148.956 flat angles P-C4'-P energy: -100.287 tors. eta vs tors. theta energy: -217.052 Dist. restrs. and SS energy: 8.349 (S_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: 149 Temperature: 1.200000 Total energy: -2383.879156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.879156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.101961 (E_RNA) where: Base-Base interactions energy: -1708.336 where: short stacking energy: -710.191 Base-Backbone interact. energy: -0.830 local terms energy: -686.935596 where: bonds (distance) C4'-P energy: -89.944 bonds (distance) P-C4' energy: -117.481 flat angles C4'-P-C4' energy: -159.937 flat angles P-C4'-P energy: -110.112 tors. eta vs tors. theta energy: -209.462 Dist. restrs. and SS energy: 12.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -2267.656066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.656066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.547843 (E_RNA) where: Base-Base interactions energy: -1602.517 where: short stacking energy: -642.051 Base-Backbone interact. energy: 0.533 local terms energy: -676.564096 where: bonds (distance) C4'-P energy: -135.839 bonds (distance) P-C4' energy: -119.290 flat angles C4'-P-C4' energy: -143.413 flat angles P-C4'-P energy: -86.751 tors. eta vs tors. theta energy: -191.271 Dist. restrs. and SS energy: 10.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -2219.518365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.518365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.059221 (E_RNA) where: Base-Base interactions energy: -1612.725 where: short stacking energy: -632.088 Base-Backbone interact. energy: 3.646 local terms energy: -612.980447 where: bonds (distance) C4'-P energy: -118.802 bonds (distance) P-C4' energy: -109.674 flat angles C4'-P-C4' energy: -125.583 flat angles P-C4'-P energy: -89.631 tors. eta vs tors. theta energy: -169.290 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -2157.141670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.141670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.533320 (E_RNA) where: Base-Base interactions energy: -1574.324 where: short stacking energy: -626.816 Base-Backbone interact. energy: 2.061 local terms energy: -591.270044 where: bonds (distance) C4'-P energy: -120.342 bonds (distance) P-C4' energy: -100.417 flat angles C4'-P-C4' energy: -122.514 flat angles P-C4'-P energy: -75.846 tors. eta vs tors. theta energy: -172.150 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2772.157553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.157553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.675229 (E_RNA) where: Base-Base interactions energy: -1983.256 where: short stacking energy: -844.815 Base-Backbone interact. energy: -0.407 local terms energy: -798.012167 where: bonds (distance) C4'-P energy: -140.421 bonds (distance) P-C4' energy: -136.959 flat angles C4'-P-C4' energy: -169.640 flat angles P-C4'-P energy: -110.886 tors. eta vs tors. theta energy: -240.107 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2703.176446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.176446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.176160 (E_RNA) where: Base-Base interactions energy: -1919.651 where: short stacking energy: -799.081 Base-Backbone interact. energy: -2.259 local terms energy: -783.266343 where: bonds (distance) C4'-P energy: -126.395 bonds (distance) P-C4' energy: -135.401 flat angles C4'-P-C4' energy: -169.730 flat angles P-C4'-P energy: -115.904 tors. eta vs tors. theta energy: -235.837 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2671.671823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.671823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.668210 (E_RNA) where: Base-Base interactions energy: -1917.785 where: short stacking energy: -801.846 Base-Backbone interact. energy: -0.937 local terms energy: -756.945898 where: bonds (distance) C4'-P energy: -134.138 bonds (distance) P-C4' energy: -146.117 flat angles C4'-P-C4' energy: -149.826 flat angles P-C4'-P energy: -103.417 tors. eta vs tors. theta energy: -223.447 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2571.638872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.638872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.433478 (E_RNA) where: Base-Base interactions energy: -1828.676 where: short stacking energy: -763.170 Base-Backbone interact. energy: -1.416 local terms energy: -745.341329 where: bonds (distance) C4'-P energy: -124.840 bonds (distance) P-C4' energy: -136.148 flat angles C4'-P-C4' energy: -164.484 flat angles P-C4'-P energy: -105.151 tors. eta vs tors. theta energy: -214.718 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -2531.002780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.002780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.376377 (E_RNA) where: Base-Base interactions energy: -1810.217 where: short stacking energy: -749.108 Base-Backbone interact. energy: 1.946 local terms energy: -731.105076 where: bonds (distance) C4'-P energy: -129.093 bonds (distance) P-C4' energy: -117.831 flat angles C4'-P-C4' energy: -151.552 flat angles P-C4'-P energy: -112.915 tors. eta vs tors. theta energy: -219.714 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: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -2453.522111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.522111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.051693 (E_RNA) where: Base-Base interactions energy: -1747.741 where: short stacking energy: -739.532 Base-Backbone interact. energy: -1.705 local terms energy: -711.605992 where: bonds (distance) C4'-P energy: -113.020 bonds (distance) P-C4' energy: -133.410 flat angles C4'-P-C4' energy: -156.540 flat angles P-C4'-P energy: -98.692 tors. eta vs tors. theta energy: -209.945 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -2374.944943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.944943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.595605 (E_RNA) where: Base-Base interactions energy: -1693.740 where: short stacking energy: -711.659 Base-Backbone interact. energy: -2.553 local terms energy: -688.302906 where: bonds (distance) C4'-P energy: -126.765 bonds (distance) P-C4' energy: -130.681 flat angles C4'-P-C4' energy: -152.672 flat angles P-C4'-P energy: -76.970 tors. eta vs tors. theta energy: -201.214 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: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -2344.287246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.287246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.786026 (E_RNA) where: Base-Base interactions energy: -1685.455 where: short stacking energy: -729.856 Base-Backbone interact. energy: -0.927 local terms energy: -667.403498 where: bonds (distance) C4'-P energy: -111.180 bonds (distance) P-C4' energy: -105.654 flat angles C4'-P-C4' energy: -154.823 flat angles P-C4'-P energy: -89.200 tors. eta vs tors. theta energy: -206.547 Dist. restrs. and SS energy: 9.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -2176.504882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.504882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.793541 (E_RNA) where: Base-Base interactions energy: -1599.198 where: short stacking energy: -627.727 Base-Backbone interact. energy: -1.427 local terms energy: -585.168207 where: bonds (distance) C4'-P energy: -100.829 bonds (distance) P-C4' energy: -114.639 flat angles C4'-P-C4' energy: -126.568 flat angles P-C4'-P energy: -75.355 tors. eta vs tors. theta energy: -167.777 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -2135.543007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.543007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.091469 (E_RNA) where: Base-Base interactions energy: -1530.874 where: short stacking energy: -618.345 Base-Backbone interact. energy: -1.827 local terms energy: -613.390020 where: bonds (distance) C4'-P energy: -96.569 bonds (distance) P-C4' energy: -106.912 flat angles C4'-P-C4' energy: -134.756 flat angles P-C4'-P energy: -98.228 tors. eta vs tors. theta energy: -176.926 Dist. restrs. and SS energy: 10.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2764.331943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.331943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.159830 (E_RNA) where: Base-Base interactions energy: -1953.544 where: short stacking energy: -821.368 Base-Backbone interact. energy: -1.351 local terms energy: -819.265488 where: bonds (distance) C4'-P energy: -152.956 bonds (distance) P-C4' energy: -143.658 flat angles C4'-P-C4' energy: -163.836 flat angles P-C4'-P energy: -122.113 tors. eta vs tors. theta energy: -236.703 Dist. restrs. and SS energy: 9.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2729.051786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.051786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.556791 (E_RNA) where: Base-Base interactions energy: -1950.504 where: short stacking energy: -830.113 Base-Backbone interact. energy: -3.487 local terms energy: -778.566169 where: bonds (distance) C4'-P energy: -136.279 bonds (distance) P-C4' energy: -133.446 flat angles C4'-P-C4' energy: -149.689 flat angles P-C4'-P energy: -119.008 tors. eta vs tors. theta energy: -240.144 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2676.738490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.738490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.031201 (E_RNA) where: Base-Base interactions energy: -1914.968 where: short stacking energy: -778.683 Base-Backbone interact. energy: -1.065 local terms energy: -765.997919 where: bonds (distance) C4'-P energy: -131.789 bonds (distance) P-C4' energy: -123.319 flat angles C4'-P-C4' energy: -169.080 flat angles P-C4'-P energy: -118.187 tors. eta vs tors. theta energy: -223.623 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2605.307794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.307794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.352309 (E_RNA) where: Base-Base interactions energy: -1859.278 where: short stacking energy: -793.885 Base-Backbone interact. energy: -1.323 local terms energy: -747.751799 where: bonds (distance) C4'-P energy: -131.088 bonds (distance) P-C4' energy: -133.987 flat angles C4'-P-C4' energy: -150.696 flat angles P-C4'-P energy: -100.036 tors. eta vs tors. theta energy: -231.945 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -2572.813229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.813229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.095705 (E_RNA) where: Base-Base interactions energy: -1836.807 where: short stacking energy: -770.089 Base-Backbone interact. energy: 0.696 local terms energy: -746.985169 where: bonds (distance) C4'-P energy: -124.714 bonds (distance) P-C4' energy: -132.000 flat angles C4'-P-C4' energy: -150.548 flat angles P-C4'-P energy: -105.948 tors. eta vs tors. theta energy: -233.775 Dist. restrs. and SS energy: 10.282 (S_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: 151 Temperature: 1.150000 Total energy: -2436.817070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.817070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.686696 (E_RNA) where: Base-Base interactions energy: -1708.771 where: short stacking energy: -724.215 Base-Backbone interact. energy: -1.676 local terms energy: -735.240173 where: bonds (distance) C4'-P energy: -134.331 bonds (distance) P-C4' energy: -127.203 flat angles C4'-P-C4' energy: -147.912 flat angles P-C4'-P energy: -111.650 tors. eta vs tors. theta energy: -214.144 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -2363.043264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.043264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.014626 (E_RNA) where: Base-Base interactions energy: -1685.151 where: short stacking energy: -715.910 Base-Backbone interact. energy: -1.026 local terms energy: -689.837719 where: bonds (distance) C4'-P energy: -119.171 bonds (distance) P-C4' energy: -130.088 flat angles C4'-P-C4' energy: -138.356 flat angles P-C4'-P energy: -105.889 tors. eta vs tors. theta energy: -196.334 Dist. restrs. and SS energy: 12.971 (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: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -2329.604131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.604131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.591178 (E_RNA) where: Base-Base interactions energy: -1659.095 where: short stacking energy: -690.070 Base-Backbone interact. energy: -3.413 local terms energy: -680.083202 where: bonds (distance) C4'-P energy: -133.344 bonds (distance) P-C4' energy: -109.620 flat angles C4'-P-C4' energy: -143.458 flat angles P-C4'-P energy: -90.447 tors. eta vs tors. theta energy: -203.215 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -2220.698783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.698783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.232254 (E_RNA) where: Base-Base interactions energy: -1567.569 where: short stacking energy: -647.082 Base-Backbone interact. energy: -3.145 local terms energy: -653.518733 where: bonds (distance) C4'-P energy: -120.003 bonds (distance) P-C4' energy: -104.841 flat angles C4'-P-C4' energy: -155.869 flat angles P-C4'-P energy: -87.878 tors. eta vs tors. theta energy: -184.929 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -2070.754657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.754657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.206211 (E_RNA) where: Base-Base interactions energy: -1500.218 where: short stacking energy: -610.746 Base-Backbone interact. energy: 3.990 local terms energy: -584.978454 where: bonds (distance) C4'-P energy: -93.498 bonds (distance) P-C4' energy: -103.977 flat angles C4'-P-C4' energy: -148.913 flat angles P-C4'-P energy: -72.682 tors. eta vs tors. theta energy: -165.909 Dist. restrs. and SS energy: 10.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2750.835593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.835593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.901864 (E_RNA) where: Base-Base interactions energy: -1960.328 where: short stacking energy: -810.676 Base-Backbone interact. energy: 2.021 local terms energy: -801.595004 where: bonds (distance) C4'-P energy: -129.401 bonds (distance) P-C4' energy: -152.712 flat angles C4'-P-C4' energy: -163.557 flat angles P-C4'-P energy: -121.607 tors. eta vs tors. theta energy: -234.318 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2734.048796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.048796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.409886 (E_RNA) where: Base-Base interactions energy: -1951.159 where: short stacking energy: -835.154 Base-Backbone interact. energy: -2.949 local terms energy: -784.301984 where: bonds (distance) C4'-P energy: -129.526 bonds (distance) P-C4' energy: -127.782 flat angles C4'-P-C4' energy: -159.065 flat angles P-C4'-P energy: -113.433 tors. eta vs tors. theta energy: -254.495 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2647.459755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.459755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.039142 (E_RNA) where: Base-Base interactions energy: -1917.567 where: short stacking energy: -812.050 Base-Backbone interact. energy: -1.394 local terms energy: -732.078216 where: bonds (distance) C4'-P energy: -114.023 bonds (distance) P-C4' energy: -137.500 flat angles C4'-P-C4' energy: -156.839 flat angles P-C4'-P energy: -91.984 tors. eta vs tors. theta energy: -231.733 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2546.073973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.073973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.936714 (E_RNA) where: Base-Base interactions energy: -1812.941 where: short stacking energy: -754.214 Base-Backbone interact. energy: -1.053 local terms energy: -735.943208 where: bonds (distance) C4'-P energy: -119.084 bonds (distance) P-C4' energy: -136.356 flat angles C4'-P-C4' energy: -155.004 flat angles P-C4'-P energy: -99.479 tors. eta vs tors. theta energy: -226.021 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -2532.355416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.355416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.792092 (E_RNA) where: Base-Base interactions energy: -1801.321 where: short stacking energy: -748.398 Base-Backbone interact. energy: -2.473 local terms energy: -736.997761 where: bonds (distance) C4'-P energy: -138.795 bonds (distance) P-C4' energy: -128.749 flat angles C4'-P-C4' energy: -152.107 flat angles P-C4'-P energy: -106.003 tors. eta vs tors. theta energy: -211.345 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -2459.030567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.030567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.884238 (E_RNA) where: Base-Base interactions energy: -1783.525 where: short stacking energy: -748.735 Base-Backbone interact. energy: -2.796 local terms energy: -681.563413 where: bonds (distance) C4'-P energy: -100.797 bonds (distance) P-C4' energy: -103.437 flat angles C4'-P-C4' energy: -162.515 flat angles P-C4'-P energy: -100.512 tors. eta vs tors. theta energy: -214.301 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -2385.563158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.563158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.669372 (E_RNA) where: Base-Base interactions energy: -1706.814 where: short stacking energy: -692.520 Base-Backbone interact. energy: -2.591 local terms energy: -687.264633 where: bonds (distance) C4'-P energy: -109.475 bonds (distance) P-C4' energy: -113.719 flat angles C4'-P-C4' energy: -147.712 flat angles P-C4'-P energy: -96.138 tors. eta vs tors. theta energy: -220.222 Dist. restrs. and SS energy: 11.106 (S_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: 152 Temperature: 1.250000 Total energy: -2308.934515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.934515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.126822 (E_RNA) where: Base-Base interactions energy: -1652.112 where: short stacking energy: -649.377 Base-Backbone interact. energy: -1.910 local terms energy: -666.104074 where: bonds (distance) C4'-P energy: -105.492 bonds (distance) P-C4' energy: -112.478 flat angles C4'-P-C4' energy: -152.393 flat angles P-C4'-P energy: -99.302 tors. eta vs tors. theta energy: -196.440 Dist. restrs. and SS energy: 11.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -2193.899159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.899159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.400579 (E_RNA) where: Base-Base interactions energy: -1575.869 where: short stacking energy: -634.159 Base-Backbone interact. energy: -3.907 local terms energy: -618.624489 where: bonds (distance) C4'-P energy: -105.821 bonds (distance) P-C4' energy: -112.458 flat angles C4'-P-C4' energy: -123.078 flat angles P-C4'-P energy: -92.608 tors. eta vs tors. theta energy: -184.659 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -2114.082079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.082079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.882279 (E_RNA) where: Base-Base interactions energy: -1540.853 where: short stacking energy: -601.589 Base-Backbone interact. energy: -0.959 local terms energy: -580.070216 where: bonds (distance) C4'-P energy: -101.551 bonds (distance) P-C4' energy: -93.800 flat angles C4'-P-C4' energy: -135.719 flat angles P-C4'-P energy: -71.625 tors. eta vs tors. theta energy: -177.375 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2771.230261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.230261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.139099 (E_RNA) where: Base-Base interactions energy: -1950.562 where: short stacking energy: -835.278 Base-Backbone interact. energy: -0.233 local terms energy: -830.343417 where: bonds (distance) C4'-P energy: -151.662 bonds (distance) P-C4' energy: -152.853 flat angles C4'-P-C4' energy: -155.702 flat angles P-C4'-P energy: -118.738 tors. eta vs tors. theta energy: -251.388 Dist. restrs. and SS energy: 9.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2722.180769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.180769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.522479 (E_RNA) where: Base-Base interactions energy: -1949.512 where: short stacking energy: -824.419 Base-Backbone interact. energy: -3.678 local terms energy: -772.331925 where: bonds (distance) C4'-P energy: -125.114 bonds (distance) P-C4' energy: -139.381 flat angles C4'-P-C4' energy: -155.796 flat angles P-C4'-P energy: -116.119 tors. eta vs tors. theta energy: -235.922 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2660.441120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.441120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.702282 (E_RNA) where: Base-Base interactions energy: -1883.936 where: short stacking energy: -804.933 Base-Backbone interact. energy: -1.973 local terms energy: -776.793620 where: bonds (distance) C4'-P energy: -122.669 bonds (distance) P-C4' energy: -147.448 flat angles C4'-P-C4' energy: -165.318 flat angles P-C4'-P energy: -105.729 tors. eta vs tors. theta energy: -235.630 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2601.412278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.412278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.163900 (E_RNA) where: Base-Base interactions energy: -1851.133 where: short stacking energy: -797.378 Base-Backbone interact. energy: -2.884 local terms energy: -752.145941 where: bonds (distance) C4'-P energy: -133.112 bonds (distance) P-C4' energy: -143.938 flat angles C4'-P-C4' energy: -143.205 flat angles P-C4'-P energy: -97.121 tors. eta vs tors. theta energy: -234.770 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -2509.852762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.852762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.903669 (E_RNA) where: Base-Base interactions energy: -1785.805 where: short stacking energy: -764.809 Base-Backbone interact. energy: -4.233 local terms energy: -728.865043 where: bonds (distance) C4'-P energy: -126.311 bonds (distance) P-C4' energy: -116.575 flat angles C4'-P-C4' energy: -157.582 flat angles P-C4'-P energy: -104.802 tors. eta vs tors. theta energy: -223.594 Dist. restrs. and SS energy: 9.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -2463.957794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.957794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.959075 (E_RNA) where: Base-Base interactions energy: -1755.197 where: short stacking energy: -746.370 Base-Backbone interact. energy: -1.280 local terms energy: -719.481876 where: bonds (distance) C4'-P energy: -126.315 bonds (distance) P-C4' energy: -134.178 flat angles C4'-P-C4' energy: -153.532 flat angles P-C4'-P energy: -87.629 tors. eta vs tors. theta energy: -217.827 Dist. restrs. and SS energy: 12.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -2369.495088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.495088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.711880 (E_RNA) where: Base-Base interactions energy: -1707.164 where: short stacking energy: -682.533 Base-Backbone interact. energy: 2.720 local terms energy: -675.267592 where: bonds (distance) C4'-P energy: -107.462 bonds (distance) P-C4' energy: -125.971 flat angles C4'-P-C4' energy: -145.023 flat angles P-C4'-P energy: -96.749 tors. eta vs tors. theta energy: -200.062 Dist. restrs. and SS energy: 10.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -2286.701694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.701694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.119351 (E_RNA) where: Base-Base interactions energy: -1620.537 where: short stacking energy: -679.457 Base-Backbone interact. energy: -0.610 local terms energy: -673.972233 where: bonds (distance) C4'-P energy: -123.729 bonds (distance) P-C4' energy: -121.486 flat angles C4'-P-C4' energy: -140.175 flat angles P-C4'-P energy: -93.237 tors. eta vs tors. theta energy: -195.346 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -2163.642855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.642855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.667372 (E_RNA) where: Base-Base interactions energy: -1579.725 where: short stacking energy: -644.590 Base-Backbone interact. energy: -1.860 local terms energy: -589.082213 where: bonds (distance) C4'-P energy: -112.133 bonds (distance) P-C4' energy: -102.255 flat angles C4'-P-C4' energy: -130.295 flat angles P-C4'-P energy: -76.288 tors. eta vs tors. theta energy: -168.112 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -2104.697652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.697652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.954120 (E_RNA) where: Base-Base interactions energy: -1525.528 where: short stacking energy: -631.975 Base-Backbone interact. energy: 0.108 local terms energy: -588.534207 where: bonds (distance) C4'-P energy: -112.591 bonds (distance) P-C4' energy: -106.795 flat angles C4'-P-C4' energy: -117.718 flat angles P-C4'-P energy: -76.000 tors. eta vs tors. theta energy: -175.431 Dist. restrs. and SS energy: 9.256 (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: 154 Temperature: 0.900000 Total energy: -2781.081502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.081502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.641576 (E_RNA) where: Base-Base interactions energy: -1986.736 where: short stacking energy: -837.581 Base-Backbone interact. energy: -2.532 local terms energy: -797.373287 where: bonds (distance) C4'-P energy: -134.483 bonds (distance) P-C4' energy: -138.748 flat angles C4'-P-C4' energy: -163.716 flat angles P-C4'-P energy: -109.317 tors. eta vs tors. theta energy: -251.108 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2714.547113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.547113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.333528 (E_RNA) where: Base-Base interactions energy: -1929.464 where: short stacking energy: -817.742 Base-Backbone interact. energy: -0.691 local terms energy: -792.178687 where: bonds (distance) C4'-P energy: -148.042 bonds (distance) P-C4' energy: -125.603 flat angles C4'-P-C4' energy: -165.958 flat angles P-C4'-P energy: -114.925 tors. eta vs tors. theta energy: -237.650 Dist. restrs. and SS energy: 7.786 (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: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2624.590003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.590003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.489213 (E_RNA) where: Base-Base interactions energy: -1859.902 where: short stacking energy: -803.277 Base-Backbone interact. energy: -0.155 local terms energy: -767.431486 where: bonds (distance) C4'-P energy: -132.256 bonds (distance) P-C4' energy: -135.378 flat angles C4'-P-C4' energy: -168.279 flat angles P-C4'-P energy: -108.441 tors. eta vs tors. theta energy: -223.077 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2599.869454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.869454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.950989 (E_RNA) where: Base-Base interactions energy: -1848.532 where: short stacking energy: -803.549 Base-Backbone interact. energy: -2.917 local terms energy: -751.501804 where: bonds (distance) C4'-P energy: -110.530 bonds (distance) P-C4' energy: -142.520 flat angles C4'-P-C4' energy: -165.868 flat angles P-C4'-P energy: -102.504 tors. eta vs tors. theta energy: -230.081 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2499.004835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.004835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.961335 (E_RNA) where: Base-Base interactions energy: -1751.969 where: short stacking energy: -753.767 Base-Backbone interact. energy: -1.124 local terms energy: -753.869064 where: bonds (distance) C4'-P energy: -136.536 bonds (distance) P-C4' energy: -130.617 flat angles C4'-P-C4' energy: -164.885 flat angles P-C4'-P energy: -107.062 tors. eta vs tors. theta energy: -214.769 Dist. restrs. and SS energy: 7.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -2474.775171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.775171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.032934 (E_RNA) where: Base-Base interactions energy: -1771.815 where: short stacking energy: -767.050 Base-Backbone interact. energy: 1.011 local terms energy: -715.229176 where: bonds (distance) C4'-P energy: -118.093 bonds (distance) P-C4' energy: -121.091 flat angles C4'-P-C4' energy: -156.294 flat angles P-C4'-P energy: -86.661 tors. eta vs tors. theta energy: -233.091 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: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -2380.311885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.311885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.389032 (E_RNA) where: Base-Base interactions energy: -1715.433 where: short stacking energy: -706.272 Base-Backbone interact. energy: 4.251 local terms energy: -678.206915 where: bonds (distance) C4'-P energy: -92.558 bonds (distance) P-C4' energy: -127.271 flat angles C4'-P-C4' energy: -157.166 flat angles P-C4'-P energy: -91.060 tors. eta vs tors. theta energy: -210.151 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -2314.726515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.726515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.641728 (E_RNA) where: Base-Base interactions energy: -1657.761 where: short stacking energy: -698.512 Base-Backbone interact. energy: -2.865 local terms energy: -663.016095 where: bonds (distance) C4'-P energy: -123.544 bonds (distance) P-C4' energy: -114.874 flat angles C4'-P-C4' energy: -133.721 flat angles P-C4'-P energy: -89.030 tors. eta vs tors. theta energy: -201.847 Dist. restrs. and SS energy: 8.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -2177.392524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.392524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.219060 (E_RNA) where: Base-Base interactions energy: -1567.791 where: short stacking energy: -630.205 Base-Backbone interact. energy: 0.241 local terms energy: -618.669051 where: bonds (distance) C4'-P energy: -101.775 bonds (distance) P-C4' energy: -118.776 flat angles C4'-P-C4' energy: -134.269 flat angles P-C4'-P energy: -79.545 tors. eta vs tors. theta energy: -184.303 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -2098.957145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.957145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.276511 (E_RNA) where: Base-Base interactions energy: -1458.760 where: short stacking energy: -577.095 Base-Backbone interact. energy: -3.810 local terms energy: -649.706828 where: bonds (distance) C4'-P energy: -140.635 bonds (distance) P-C4' energy: -125.601 flat angles C4'-P-C4' energy: -114.886 flat angles P-C4'-P energy: -98.691 tors. eta vs tors. theta energy: -169.894 Dist. restrs. and SS energy: 13.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2795.041859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.041859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.624667 (E_RNA) where: Base-Base interactions energy: -1998.766 where: short stacking energy: -826.908 Base-Backbone interact. energy: -2.252 local terms energy: -797.606497 where: bonds (distance) C4'-P energy: -142.054 bonds (distance) P-C4' energy: -128.570 flat angles C4'-P-C4' energy: -174.056 flat angles P-C4'-P energy: -111.507 tors. eta vs tors. theta energy: -241.419 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: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2714.921709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.921709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.273996 (E_RNA) where: Base-Base interactions energy: -1926.285 where: short stacking energy: -824.253 Base-Backbone interact. energy: -3.038 local terms energy: -797.950862 where: bonds (distance) C4'-P energy: -128.096 bonds (distance) P-C4' energy: -143.575 flat angles C4'-P-C4' energy: -163.455 flat angles P-C4'-P energy: -119.106 tors. eta vs tors. theta energy: -243.718 Dist. restrs. and SS energy: 12.352 (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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2597.964993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.964993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.144375 (E_RNA) where: Base-Base interactions energy: -1862.309 where: short stacking energy: -776.558 Base-Backbone interact. energy: -1.649 local terms energy: -739.185497 where: bonds (distance) C4'-P energy: -126.122 bonds (distance) P-C4' energy: -125.897 flat angles C4'-P-C4' energy: -155.608 flat angles P-C4'-P energy: -103.554 tors. eta vs tors. theta energy: -228.004 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2618.470611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.470611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.358248 (E_RNA) where: Base-Base interactions energy: -1855.110 where: short stacking energy: -790.083 Base-Backbone interact. energy: -0.046 local terms energy: -768.201517 where: bonds (distance) C4'-P energy: -136.573 bonds (distance) P-C4' energy: -132.689 flat angles C4'-P-C4' energy: -159.653 flat angles P-C4'-P energy: -104.346 tors. eta vs tors. theta energy: -234.940 Dist. restrs. and SS energy: 4.888 (S_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: 155 Temperature: 1.100000 Total energy: -2512.735168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.735168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.982660 (E_RNA) where: Base-Base interactions energy: -1800.389 where: short stacking energy: -776.148 Base-Backbone interact. energy: -1.461 local terms energy: -720.132375 where: bonds (distance) C4'-P energy: -122.160 bonds (distance) P-C4' energy: -111.852 flat angles C4'-P-C4' energy: -150.334 flat angles P-C4'-P energy: -100.845 tors. eta vs tors. theta energy: -234.942 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -2398.116253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.116253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.835880 (E_RNA) where: Base-Base interactions energy: -1733.341 where: short stacking energy: -714.371 Base-Backbone interact. energy: -2.269 local terms energy: -673.226735 where: bonds (distance) C4'-P energy: -107.558 bonds (distance) P-C4' energy: -123.445 flat angles C4'-P-C4' energy: -156.711 flat angles P-C4'-P energy: -85.205 tors. eta vs tors. theta energy: -200.308 Dist. restrs. and SS energy: 10.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -2361.412785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.412785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.941294 (E_RNA) where: Base-Base interactions energy: -1711.935 where: short stacking energy: -725.922 Base-Backbone interact. energy: -2.367 local terms energy: -660.639116 where: bonds (distance) C4'-P energy: -100.823 bonds (distance) P-C4' energy: -122.966 flat angles C4'-P-C4' energy: -147.725 flat angles P-C4'-P energy: -76.756 tors. eta vs tors. theta energy: -212.370 Dist. restrs. and SS energy: 13.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -2332.202325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.202325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.281768 (E_RNA) where: Base-Base interactions energy: -1665.511 where: short stacking energy: -689.029 Base-Backbone interact. energy: -1.923 local terms energy: -672.848324 where: bonds (distance) C4'-P energy: -117.095 bonds (distance) P-C4' energy: -109.718 flat angles C4'-P-C4' energy: -147.710 flat angles P-C4'-P energy: -94.268 tors. eta vs tors. theta energy: -204.057 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -2197.216022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.216022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.225124 (E_RNA) where: Base-Base interactions energy: -1562.995 where: short stacking energy: -651.012 Base-Backbone interact. energy: -1.225 local terms energy: -639.005456 where: bonds (distance) C4'-P energy: -122.243 bonds (distance) P-C4' energy: -116.872 flat angles C4'-P-C4' energy: -142.678 flat angles P-C4'-P energy: -73.560 tors. eta vs tors. theta energy: -183.652 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -2139.354006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.354006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.321929 (E_RNA) where: Base-Base interactions energy: -1560.532 where: short stacking energy: -625.011 Base-Backbone interact. energy: -3.912 local terms energy: -585.877057 where: bonds (distance) C4'-P energy: -106.440 bonds (distance) P-C4' energy: -83.252 flat angles C4'-P-C4' energy: -140.613 flat angles P-C4'-P energy: -76.345 tors. eta vs tors. theta energy: -179.227 Dist. restrs. and SS energy: 10.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2790.584929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.584929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.849565 (E_RNA) where: Base-Base interactions energy: -1977.427 where: short stacking energy: -802.660 Base-Backbone interact. energy: -2.322 local terms energy: -816.100839 where: bonds (distance) C4'-P energy: -135.057 bonds (distance) P-C4' energy: -158.154 flat angles C4'-P-C4' energy: -164.997 flat angles P-C4'-P energy: -115.605 tors. eta vs tors. theta energy: -242.288 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2717.684831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.684831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.106000 (E_RNA) where: Base-Base interactions energy: -1941.611 where: short stacking energy: -829.472 Base-Backbone interact. energy: -2.565 local terms energy: -783.930292 where: bonds (distance) C4'-P energy: -128.332 bonds (distance) P-C4' energy: -131.235 flat angles C4'-P-C4' energy: -164.896 flat angles P-C4'-P energy: -112.148 tors. eta vs tors. theta energy: -247.318 Dist. restrs. and SS energy: 10.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2644.029286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.029286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.812182 (E_RNA) where: Base-Base interactions energy: -1869.982 where: short stacking energy: -801.581 Base-Backbone interact. energy: 0.852 local terms energy: -779.682982 where: bonds (distance) C4'-P energy: -142.549 bonds (distance) P-C4' energy: -133.120 flat angles C4'-P-C4' energy: -155.162 flat angles P-C4'-P energy: -103.623 tors. eta vs tors. theta energy: -245.228 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2589.881888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.881888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.327785 (E_RNA) where: Base-Base interactions energy: -1857.783 where: short stacking energy: -778.927 Base-Backbone interact. energy: 0.241 local terms energy: -733.786396 where: bonds (distance) C4'-P energy: -126.183 bonds (distance) P-C4' energy: -128.999 flat angles C4'-P-C4' energy: -155.833 flat angles P-C4'-P energy: -102.648 tors. eta vs tors. theta energy: -220.122 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -2503.772556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.772556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.238944 (E_RNA) where: Base-Base interactions energy: -1772.412 where: short stacking energy: -760.632 Base-Backbone interact. energy: 1.338 local terms energy: -741.164838 where: bonds (distance) C4'-P energy: -129.749 bonds (distance) P-C4' energy: -143.629 flat angles C4'-P-C4' energy: -149.951 flat angles P-C4'-P energy: -99.916 tors. eta vs tors. theta energy: -217.919 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: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -2380.499584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.499584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.674497 (E_RNA) where: Base-Base interactions energy: -1676.188 where: short stacking energy: -695.167 Base-Backbone interact. energy: -2.460 local terms energy: -713.026321 where: bonds (distance) C4'-P energy: -134.629 bonds (distance) P-C4' energy: -136.035 flat angles C4'-P-C4' energy: -148.367 flat angles P-C4'-P energy: -93.065 tors. eta vs tors. theta energy: -200.929 Dist. restrs. and SS energy: 11.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -2381.640045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.640045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.825374 (E_RNA) where: Base-Base interactions energy: -1711.081 where: short stacking energy: -729.693 Base-Backbone interact. energy: -2.225 local terms energy: -675.518913 where: bonds (distance) C4'-P energy: -108.467 bonds (distance) P-C4' energy: -117.257 flat angles C4'-P-C4' energy: -144.320 flat angles P-C4'-P energy: -102.682 tors. eta vs tors. theta energy: -202.793 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: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -2247.871210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.871210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.378226 (E_RNA) where: Base-Base interactions energy: -1638.122 where: short stacking energy: -680.107 Base-Backbone interact. energy: -2.389 local terms energy: -619.866586 where: bonds (distance) C4'-P energy: -104.258 bonds (distance) P-C4' energy: -99.599 flat angles C4'-P-C4' energy: -133.162 flat angles P-C4'-P energy: -81.003 tors. eta vs tors. theta energy: -201.845 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: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -2188.744060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.744060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.858106 (E_RNA) where: Base-Base interactions energy: -1583.054 where: short stacking energy: -644.391 Base-Backbone interact. energy: -1.467 local terms energy: -613.337148 where: bonds (distance) C4'-P energy: -107.916 bonds (distance) P-C4' energy: -106.858 flat angles C4'-P-C4' energy: -137.181 flat angles P-C4'-P energy: -76.169 tors. eta vs tors. theta energy: -185.213 Dist. restrs. and SS energy: 9.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -2117.434000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.434000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.322876 (E_RNA) where: Base-Base interactions energy: -1544.859 where: short stacking energy: -637.477 Base-Backbone interact. energy: -2.097 local terms energy: -578.366535 where: bonds (distance) C4'-P energy: -99.848 bonds (distance) P-C4' energy: -96.865 flat angles C4'-P-C4' energy: -134.158 flat angles P-C4'-P energy: -52.262 tors. eta vs tors. theta energy: -195.234 Dist. restrs. and SS energy: 7.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2771.640796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.640796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.038066 (E_RNA) where: Base-Base interactions energy: -1967.788 where: short stacking energy: -826.264 Base-Backbone interact. energy: -3.450 local terms energy: -804.799604 where: bonds (distance) C4'-P energy: -141.601 bonds (distance) P-C4' energy: -144.227 flat angles C4'-P-C4' energy: -165.053 flat angles P-C4'-P energy: -108.190 tors. eta vs tors. theta energy: -245.728 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2722.594238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.594238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.985494 (E_RNA) where: Base-Base interactions energy: -1940.898 where: short stacking energy: -828.818 Base-Backbone interact. energy: -0.386 local terms energy: -791.701001 where: bonds (distance) C4'-P energy: -125.461 bonds (distance) P-C4' energy: -139.867 flat angles C4'-P-C4' energy: -175.490 flat angles P-C4'-P energy: -111.403 tors. eta vs tors. theta energy: -239.480 Dist. restrs. and SS energy: 10.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2652.167256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.167256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.876509 (E_RNA) where: Base-Base interactions energy: -1919.006 where: short stacking energy: -811.005 Base-Backbone interact. energy: -2.541 local terms energy: -733.329327 where: bonds (distance) C4'-P energy: -114.691 bonds (distance) P-C4' energy: -133.856 flat angles C4'-P-C4' energy: -150.596 flat angles P-C4'-P energy: -102.020 tors. eta vs tors. theta energy: -232.165 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2587.122018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.122018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.941102 (E_RNA) where: Base-Base interactions energy: -1863.006 where: short stacking energy: -781.696 Base-Backbone interact. energy: 0.933 local terms energy: -727.868808 where: bonds (distance) C4'-P energy: -136.670 bonds (distance) P-C4' energy: -121.534 flat angles C4'-P-C4' energy: -162.735 flat angles P-C4'-P energy: -86.518 tors. eta vs tors. theta energy: -220.412 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -2562.007158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.007158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.472750 (E_RNA) where: Base-Base interactions energy: -1844.218 where: short stacking energy: -799.232 Base-Backbone interact. energy: -1.834 local terms energy: -724.420757 where: bonds (distance) C4'-P energy: -125.970 bonds (distance) P-C4' energy: -122.090 flat angles C4'-P-C4' energy: -147.497 flat angles P-C4'-P energy: -93.326 tors. eta vs tors. theta energy: -235.537 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: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -2452.951378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.951378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.823653 (E_RNA) where: Base-Base interactions energy: -1748.586 where: short stacking energy: -741.070 Base-Backbone interact. energy: -1.907 local terms energy: -711.330782 where: bonds (distance) C4'-P energy: -117.064 bonds (distance) P-C4' energy: -126.240 flat angles C4'-P-C4' energy: -150.938 flat angles P-C4'-P energy: -88.638 tors. eta vs tors. theta energy: -228.451 Dist. restrs. and SS energy: 8.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -2340.555119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.555119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.216467 (E_RNA) where: Base-Base interactions energy: -1663.624 where: short stacking energy: -672.046 Base-Backbone interact. energy: -1.439 local terms energy: -684.153870 where: bonds (distance) C4'-P energy: -125.171 bonds (distance) P-C4' energy: -132.004 flat angles C4'-P-C4' energy: -145.155 flat angles P-C4'-P energy: -104.279 tors. eta vs tors. theta energy: -177.545 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: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -2280.252307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.252307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.579554 (E_RNA) where: Base-Base interactions energy: -1645.661 where: short stacking energy: -669.072 Base-Backbone interact. energy: -0.960 local terms energy: -643.958002 where: bonds (distance) C4'-P energy: -98.371 bonds (distance) P-C4' energy: -118.347 flat angles C4'-P-C4' energy: -145.358 flat angles P-C4'-P energy: -87.507 tors. eta vs tors. theta energy: -194.375 Dist. restrs. and SS energy: 10.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -2196.175399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.175399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.009279 (E_RNA) where: Base-Base interactions energy: -1586.525 where: short stacking energy: -639.524 Base-Backbone interact. energy: 7.138 local terms energy: -625.622690 where: bonds (distance) C4'-P energy: -123.811 bonds (distance) P-C4' energy: -103.332 flat angles C4'-P-C4' energy: -129.421 flat angles P-C4'-P energy: -82.094 tors. eta vs tors. theta energy: -186.966 Dist. restrs. and SS energy: 8.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -2125.458924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.458924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.394387 (E_RNA) where: Base-Base interactions energy: -1548.472 where: short stacking energy: -645.361 Base-Backbone interact. energy: 2.286 local terms energy: -595.208595 where: bonds (distance) C4'-P energy: -87.184 bonds (distance) P-C4' energy: -124.405 flat angles C4'-P-C4' energy: -118.958 flat angles P-C4'-P energy: -83.335 tors. eta vs tors. theta energy: -181.326 Dist. restrs. and SS energy: 15.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2759.773772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.773772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.151363 (E_RNA) where: Base-Base interactions energy: -1987.900 where: short stacking energy: -832.281 Base-Backbone interact. energy: -2.692 local terms energy: -777.559477 where: bonds (distance) C4'-P energy: -131.499 bonds (distance) P-C4' energy: -134.579 flat angles C4'-P-C4' energy: -173.080 flat angles P-C4'-P energy: -106.129 tors. eta vs tors. theta energy: -232.273 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2729.637685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.637685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.405708 (E_RNA) where: Base-Base interactions energy: -1946.449 where: short stacking energy: -802.093 Base-Backbone interact. energy: -1.743 local terms energy: -785.214228 where: bonds (distance) C4'-P energy: -139.023 bonds (distance) P-C4' energy: -141.604 flat angles C4'-P-C4' energy: -156.817 flat angles P-C4'-P energy: -112.334 tors. eta vs tors. theta energy: -235.436 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2628.752131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.752131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.814800 (E_RNA) where: Base-Base interactions energy: -1896.977 where: short stacking energy: -796.847 Base-Backbone interact. energy: 0.749 local terms energy: -737.587043 where: bonds (distance) C4'-P energy: -126.348 bonds (distance) P-C4' energy: -126.182 flat angles C4'-P-C4' energy: -156.691 flat angles P-C4'-P energy: -98.803 tors. eta vs tors. theta energy: -229.562 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2610.010616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.010616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.145489 (E_RNA) where: Base-Base interactions energy: -1880.361 where: short stacking energy: -777.480 Base-Backbone interact. energy: -0.193 local terms energy: -732.591442 where: bonds (distance) C4'-P energy: -108.054 bonds (distance) P-C4' energy: -132.733 flat angles C4'-P-C4' energy: -159.064 flat angles P-C4'-P energy: -100.295 tors. eta vs tors. theta energy: -232.446 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -2508.174362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.174362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.874862 (E_RNA) where: Base-Base interactions energy: -1805.360 where: short stacking energy: -766.505 Base-Backbone interact. energy: -1.399 local terms energy: -709.115770 where: bonds (distance) C4'-P energy: -106.270 bonds (distance) P-C4' energy: -136.236 flat angles C4'-P-C4' energy: -144.289 flat angles P-C4'-P energy: -106.729 tors. eta vs tors. theta energy: -215.592 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: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -2415.692982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.692982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.754856 (E_RNA) where: Base-Base interactions energy: -1715.216 where: short stacking energy: -697.846 Base-Backbone interact. energy: -0.984 local terms energy: -708.554706 where: bonds (distance) C4'-P energy: -108.278 bonds (distance) P-C4' energy: -126.061 flat angles C4'-P-C4' energy: -162.498 flat angles P-C4'-P energy: -101.952 tors. eta vs tors. theta energy: -209.766 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -2367.251668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.251668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.156926 (E_RNA) where: Base-Base interactions energy: -1699.400 where: short stacking energy: -696.826 Base-Backbone interact. energy: -0.514 local terms energy: -678.243542 where: bonds (distance) C4'-P energy: -117.882 bonds (distance) P-C4' energy: -114.577 flat angles C4'-P-C4' energy: -144.952 flat angles P-C4'-P energy: -106.519 tors. eta vs tors. theta energy: -194.314 Dist. restrs. and SS energy: 10.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -2272.387797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.387797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.234068 (E_RNA) where: Base-Base interactions energy: -1635.947 where: short stacking energy: -700.111 Base-Backbone interact. energy: -1.446 local terms energy: -644.841612 where: bonds (distance) C4'-P energy: -122.036 bonds (distance) P-C4' energy: -92.555 flat angles C4'-P-C4' energy: -143.116 flat angles P-C4'-P energy: -87.766 tors. eta vs tors. theta energy: -199.369 Dist. restrs. and SS energy: 9.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -2177.883445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.883445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.570388 (E_RNA) where: Base-Base interactions energy: -1577.975 where: short stacking energy: -655.912 Base-Backbone interact. energy: -1.932 local terms energy: -605.663457 where: bonds (distance) C4'-P energy: -84.728 bonds (distance) P-C4' energy: -120.369 flat angles C4'-P-C4' energy: -139.411 flat angles P-C4'-P energy: -84.386 tors. eta vs tors. theta energy: -176.770 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -2076.696081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.696081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.658193 (E_RNA) where: Base-Base interactions energy: -1479.230 where: short stacking energy: -610.416 Base-Backbone interact. energy: -3.967 local terms energy: -608.461230 where: bonds (distance) C4'-P energy: -106.032 bonds (distance) P-C4' energy: -102.155 flat angles C4'-P-C4' energy: -135.290 flat angles P-C4'-P energy: -83.796 tors. eta vs tors. theta energy: -181.188 Dist. restrs. and SS energy: 14.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2754.380678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.380678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.130597 (E_RNA) where: Base-Base interactions energy: -1938.698 where: short stacking energy: -806.689 Base-Backbone interact. energy: -3.197 local terms energy: -820.236264 where: bonds (distance) C4'-P energy: -151.284 bonds (distance) P-C4' energy: -149.397 flat angles C4'-P-C4' energy: -166.581 flat angles P-C4'-P energy: -106.978 tors. eta vs tors. theta energy: -245.996 Dist. restrs. and SS energy: 7.750 (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: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2729.160669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.160669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.405442 (E_RNA) where: Base-Base interactions energy: -1923.436 where: short stacking energy: -808.771 Base-Backbone interact. energy: -2.522 local terms energy: -809.447118 where: bonds (distance) C4'-P energy: -147.189 bonds (distance) P-C4' energy: -140.019 flat angles C4'-P-C4' energy: -166.086 flat angles P-C4'-P energy: -116.551 tors. eta vs tors. theta energy: -239.602 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2634.533223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.533223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.429631 (E_RNA) where: Base-Base interactions energy: -1886.831 where: short stacking energy: -785.600 Base-Backbone interact. energy: 2.088 local terms energy: -753.686227 where: bonds (distance) C4'-P energy: -127.242 bonds (distance) P-C4' energy: -140.367 flat angles C4'-P-C4' energy: -150.678 flat angles P-C4'-P energy: -103.118 tors. eta vs tors. theta energy: -232.281 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2620.292711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.292711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.425499 (E_RNA) where: Base-Base interactions energy: -1865.500 where: short stacking energy: -786.460 Base-Backbone interact. energy: -1.032 local terms energy: -756.893077 where: bonds (distance) C4'-P energy: -119.973 bonds (distance) P-C4' energy: -121.523 flat angles C4'-P-C4' energy: -166.714 flat angles P-C4'-P energy: -105.095 tors. eta vs tors. theta energy: -243.589 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -2524.742398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.742398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.780391 (E_RNA) where: Base-Base interactions energy: -1796.166 where: short stacking energy: -756.370 Base-Backbone interact. energy: -0.497 local terms energy: -739.117471 where: bonds (distance) C4'-P energy: -123.906 bonds (distance) P-C4' energy: -128.498 flat angles C4'-P-C4' energy: -153.055 flat angles P-C4'-P energy: -108.822 tors. eta vs tors. theta energy: -224.836 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: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -2457.241500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.241500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.908780 (E_RNA) where: Base-Base interactions energy: -1746.781 where: short stacking energy: -721.631 Base-Backbone interact. energy: 0.124 local terms energy: -720.251369 where: bonds (distance) C4'-P energy: -133.588 bonds (distance) P-C4' energy: -114.508 flat angles C4'-P-C4' energy: -153.053 flat angles P-C4'-P energy: -103.947 tors. eta vs tors. theta energy: -215.155 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: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -2360.270122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.270122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.055676 (E_RNA) where: Base-Base interactions energy: -1690.710 where: short stacking energy: -725.867 Base-Backbone interact. energy: -0.491 local terms energy: -677.855082 where: bonds (distance) C4'-P energy: -117.937 bonds (distance) P-C4' energy: -135.477 flat angles C4'-P-C4' energy: -140.406 flat angles P-C4'-P energy: -80.050 tors. eta vs tors. theta energy: -203.985 Dist. restrs. and SS energy: 8.786 (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: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -2257.077383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.077383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.964746 (E_RNA) where: Base-Base interactions energy: -1641.630 where: short stacking energy: -680.371 Base-Backbone interact. energy: 3.415 local terms energy: -629.749285 where: bonds (distance) C4'-P energy: -97.708 bonds (distance) P-C4' energy: -123.199 flat angles C4'-P-C4' energy: -141.117 flat angles P-C4'-P energy: -95.395 tors. eta vs tors. theta energy: -172.331 Dist. restrs. and SS energy: 10.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -2202.254039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.254039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.507567 (E_RNA) where: Base-Base interactions energy: -1588.867 where: short stacking energy: -644.567 Base-Backbone interact. energy: -0.405 local terms energy: -619.235631 where: bonds (distance) C4'-P energy: -101.258 bonds (distance) P-C4' energy: -104.120 flat angles C4'-P-C4' energy: -146.875 flat angles P-C4'-P energy: -86.784 tors. eta vs tors. theta energy: -180.199 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -2062.460558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.460558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.166269 (E_RNA) where: Base-Base interactions energy: -1505.599 where: short stacking energy: -614.301 Base-Backbone interact. energy: -1.708 local terms energy: -572.859071 where: bonds (distance) C4'-P energy: -79.915 bonds (distance) P-C4' energy: -108.021 flat angles C4'-P-C4' energy: -128.496 flat angles P-C4'-P energy: -82.128 tors. eta vs tors. theta energy: -174.299 Dist. restrs. and SS energy: 17.706 (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: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2749.762646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.762646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.873394 (E_RNA) where: Base-Base interactions energy: -1940.305 where: short stacking energy: -838.820 Base-Backbone interact. energy: -2.451 local terms energy: -816.117761 where: bonds (distance) C4'-P energy: -137.665 bonds (distance) P-C4' energy: -147.563 flat angles C4'-P-C4' energy: -171.126 flat angles P-C4'-P energy: -114.510 tors. eta vs tors. theta energy: -245.253 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: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2741.716480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.716480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.895138 (E_RNA) where: Base-Base interactions energy: -1974.015 where: short stacking energy: -813.860 Base-Backbone interact. energy: -2.599 local terms energy: -771.281280 where: bonds (distance) C4'-P energy: -130.845 bonds (distance) P-C4' energy: -147.061 flat angles C4'-P-C4' energy: -155.177 flat angles P-C4'-P energy: -101.140 tors. eta vs tors. theta energy: -237.058 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2616.890998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.890998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.662124 (E_RNA) where: Base-Base interactions energy: -1866.046 where: short stacking energy: -789.255 Base-Backbone interact. energy: -0.663 local terms energy: -752.953016 where: bonds (distance) C4'-P energy: -134.947 bonds (distance) P-C4' energy: -123.178 flat angles C4'-P-C4' energy: -161.552 flat angles P-C4'-P energy: -98.554 tors. eta vs tors. theta energy: -234.722 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2615.771129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.771129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.224984 (E_RNA) where: Base-Base interactions energy: -1865.450 where: short stacking energy: -796.246 Base-Backbone interact. energy: -0.892 local terms energy: -752.882884 where: bonds (distance) C4'-P energy: -120.310 bonds (distance) P-C4' energy: -125.573 flat angles C4'-P-C4' energy: -161.094 flat angles P-C4'-P energy: -110.073 tors. eta vs tors. theta energy: -235.832 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -2478.839209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.839209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.056677 (E_RNA) where: Base-Base interactions energy: -1745.562 where: short stacking energy: -762.922 Base-Backbone interact. energy: -1.136 local terms energy: -739.359080 where: bonds (distance) C4'-P energy: -126.594 bonds (distance) P-C4' energy: -126.220 flat angles C4'-P-C4' energy: -154.620 flat angles P-C4'-P energy: -112.460 tors. eta vs tors. theta energy: -219.464 Dist. restrs. and SS energy: 7.217 (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: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -2453.642884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.642884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.125928 (E_RNA) where: Base-Base interactions energy: -1741.386 where: short stacking energy: -722.921 Base-Backbone interact. energy: -0.582 local terms energy: -722.158356 where: bonds (distance) C4'-P energy: -119.290 bonds (distance) P-C4' energy: -131.875 flat angles C4'-P-C4' energy: -155.417 flat angles P-C4'-P energy: -98.363 tors. eta vs tors. theta energy: -217.214 Dist. restrs. and SS energy: 10.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -2288.064845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.064845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.223490 (E_RNA) where: Base-Base interactions energy: -1643.971 where: short stacking energy: -661.817 Base-Backbone interact. energy: -3.475 local terms energy: -649.777133 where: bonds (distance) C4'-P energy: -122.068 bonds (distance) P-C4' energy: -126.939 flat angles C4'-P-C4' energy: -132.428 flat angles P-C4'-P energy: -75.642 tors. eta vs tors. theta energy: -192.700 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: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -2307.179357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.179357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.405890 (E_RNA) where: Base-Base interactions energy: -1653.928 where: short stacking energy: -677.272 Base-Backbone interact. energy: -0.627 local terms energy: -659.850531 where: bonds (distance) C4'-P energy: -105.541 bonds (distance) P-C4' energy: -120.212 flat angles C4'-P-C4' energy: -141.258 flat angles P-C4'-P energy: -95.554 tors. eta vs tors. theta energy: -197.286 Dist. restrs. and SS energy: 7.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -2152.307975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.307975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.133362 (E_RNA) where: Base-Base interactions energy: -1570.274 where: short stacking energy: -652.975 Base-Backbone interact. energy: 6.695 local terms energy: -596.555202 where: bonds (distance) C4'-P energy: -102.225 bonds (distance) P-C4' energy: -119.072 flat angles C4'-P-C4' energy: -121.004 flat angles P-C4'-P energy: -79.958 tors. eta vs tors. theta energy: -174.296 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -2102.243084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.243084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.903538 (E_RNA) where: Base-Base interactions energy: -1508.177 where: short stacking energy: -623.401 Base-Backbone interact. energy: 0.172 local terms energy: -608.899181 where: bonds (distance) C4'-P energy: -102.025 bonds (distance) P-C4' energy: -114.835 flat angles C4'-P-C4' energy: -131.693 flat angles P-C4'-P energy: -72.039 tors. eta vs tors. theta energy: -188.308 Dist. restrs. and SS energy: 14.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2763.793451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.793451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.644110 (E_RNA) where: Base-Base interactions energy: -1956.609 where: short stacking energy: -834.784 Base-Backbone interact. energy: -3.075 local terms energy: -812.959778 where: bonds (distance) C4'-P energy: -134.548 bonds (distance) P-C4' energy: -141.761 flat angles C4'-P-C4' energy: -181.694 flat angles P-C4'-P energy: -117.473 tors. eta vs tors. theta energy: -237.484 Dist. restrs. and SS energy: 8.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2697.196280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.196280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.209823 (E_RNA) where: Base-Base interactions energy: -1923.287 where: short stacking energy: -786.076 Base-Backbone interact. energy: -2.199 local terms energy: -776.724371 where: bonds (distance) C4'-P energy: -129.465 bonds (distance) P-C4' energy: -151.296 flat angles C4'-P-C4' energy: -160.058 flat angles P-C4'-P energy: -105.067 tors. eta vs tors. theta energy: -230.839 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2623.832130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.832130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.835603 (E_RNA) where: Base-Base interactions energy: -1873.752 where: short stacking energy: -774.904 Base-Backbone interact. energy: -1.206 local terms energy: -753.877085 where: bonds (distance) C4'-P energy: -122.213 bonds (distance) P-C4' energy: -137.379 flat angles C4'-P-C4' energy: -162.092 flat angles P-C4'-P energy: -107.840 tors. eta vs tors. theta energy: -224.353 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2579.432448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.432448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.782544 (E_RNA) where: Base-Base interactions energy: -1843.327 where: short stacking energy: -763.544 Base-Backbone interact. energy: 2.030 local terms energy: -741.485315 where: bonds (distance) C4'-P energy: -117.871 bonds (distance) P-C4' energy: -149.375 flat angles C4'-P-C4' energy: -148.138 flat angles P-C4'-P energy: -98.722 tors. eta vs tors. theta energy: -227.378 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: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -2476.370826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.370826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.031067 (E_RNA) where: Base-Base interactions energy: -1771.984 where: short stacking energy: -744.650 Base-Backbone interact. energy: -5.454 local terms energy: -706.593735 where: bonds (distance) C4'-P energy: -113.745 bonds (distance) P-C4' energy: -131.208 flat angles C4'-P-C4' energy: -155.843 flat angles P-C4'-P energy: -88.267 tors. eta vs tors. theta energy: -217.531 Dist. restrs. and SS energy: 7.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -2425.706894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.706894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.828040 (E_RNA) where: Base-Base interactions energy: -1766.033 where: short stacking energy: -736.620 Base-Backbone interact. energy: -1.706 local terms energy: -670.088762 where: bonds (distance) C4'-P energy: -114.988 bonds (distance) P-C4' energy: -95.407 flat angles C4'-P-C4' energy: -150.173 flat angles P-C4'-P energy: -94.964 tors. eta vs tors. theta energy: -214.556 Dist. restrs. and SS energy: 12.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -2301.057730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.057730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.378687 (E_RNA) where: Base-Base interactions energy: -1642.883 where: short stacking energy: -670.644 Base-Backbone interact. energy: -2.095 local terms energy: -665.400013 where: bonds (distance) C4'-P energy: -106.136 bonds (distance) P-C4' energy: -123.061 flat angles C4'-P-C4' energy: -139.865 flat angles P-C4'-P energy: -103.554 tors. eta vs tors. theta energy: -192.785 Dist. restrs. and SS energy: 9.321 (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: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -2208.047698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.047698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.188600 (E_RNA) where: Base-Base interactions energy: -1576.911 where: short stacking energy: -650.899 Base-Backbone interact. energy: -1.267 local terms energy: -643.010568 where: bonds (distance) C4'-P energy: -137.153 bonds (distance) P-C4' energy: -118.223 flat angles C4'-P-C4' energy: -139.446 flat angles P-C4'-P energy: -80.654 tors. eta vs tors. theta energy: -167.534 Dist. restrs. and SS energy: 13.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -2249.540989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.540989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.746268 (E_RNA) where: Base-Base interactions energy: -1661.435 where: short stacking energy: -662.559 Base-Backbone interact. energy: -2.847 local terms energy: -599.464233 where: bonds (distance) C4'-P energy: -98.985 bonds (distance) P-C4' energy: -99.062 flat angles C4'-P-C4' energy: -136.506 flat angles P-C4'-P energy: -83.289 tors. eta vs tors. theta energy: -181.623 Dist. restrs. and SS energy: 14.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -2128.830545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.830545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.495336 (E_RNA) where: Base-Base interactions energy: -1519.232 where: short stacking energy: -617.486 Base-Backbone interact. energy: -1.329 local terms energy: -620.934148 where: bonds (distance) C4'-P energy: -102.965 bonds (distance) P-C4' energy: -122.235 flat angles C4'-P-C4' energy: -127.036 flat angles P-C4'-P energy: -84.762 tors. eta vs tors. theta energy: -183.936 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: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2754.877204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.877204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.643327 (E_RNA) where: Base-Base interactions energy: -1972.768 where: short stacking energy: -841.881 Base-Backbone interact. energy: -1.333 local terms energy: -787.541763 where: bonds (distance) C4'-P energy: -134.402 bonds (distance) P-C4' energy: -133.589 flat angles C4'-P-C4' energy: -163.244 flat angles P-C4'-P energy: -112.515 tors. eta vs tors. theta energy: -243.793 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: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2714.306525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.306525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.275892 (E_RNA) where: Base-Base interactions energy: -1942.737 where: short stacking energy: -816.581 Base-Backbone interact. energy: -0.765 local terms energy: -775.773545 where: bonds (distance) C4'-P energy: -138.932 bonds (distance) P-C4' energy: -134.186 flat angles C4'-P-C4' energy: -161.824 flat angles P-C4'-P energy: -99.859 tors. eta vs tors. theta energy: -240.973 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2635.751641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.751641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.431098 (E_RNA) where: Base-Base interactions energy: -1883.700 where: short stacking energy: -779.975 Base-Backbone interact. energy: -1.764 local terms energy: -752.967744 where: bonds (distance) C4'-P energy: -134.386 bonds (distance) P-C4' energy: -146.729 flat angles C4'-P-C4' energy: -152.335 flat angles P-C4'-P energy: -91.817 tors. eta vs tors. theta energy: -227.702 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2640.197538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.197538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.514136 (E_RNA) where: Base-Base interactions energy: -1890.894 where: short stacking energy: -801.049 Base-Backbone interact. energy: -1.550 local terms energy: -752.070479 where: bonds (distance) C4'-P energy: -128.152 bonds (distance) P-C4' energy: -141.590 flat angles C4'-P-C4' energy: -147.418 flat angles P-C4'-P energy: -97.184 tors. eta vs tors. theta energy: -237.727 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -2455.873667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.873667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.684698 (E_RNA) where: Base-Base interactions energy: -1763.474 where: short stacking energy: -752.032 Base-Backbone interact. energy: -2.177 local terms energy: -699.033507 where: bonds (distance) C4'-P energy: -130.849 bonds (distance) P-C4' energy: -98.688 flat angles C4'-P-C4' energy: -160.437 flat angles P-C4'-P energy: -95.988 tors. eta vs tors. theta energy: -213.071 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: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -2429.562618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.562618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.728022 (E_RNA) where: Base-Base interactions energy: -1747.440 where: short stacking energy: -738.988 Base-Backbone interact. energy: 0.386 local terms energy: -690.673517 where: bonds (distance) C4'-P energy: -117.357 bonds (distance) P-C4' energy: -116.326 flat angles C4'-P-C4' energy: -157.162 flat angles P-C4'-P energy: -82.885 tors. eta vs tors. theta energy: -216.944 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -2328.621166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.621166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.486019 (E_RNA) where: Base-Base interactions energy: -1670.273 where: short stacking energy: -677.809 Base-Backbone interact. energy: 1.053 local terms energy: -663.266209 where: bonds (distance) C4'-P energy: -125.664 bonds (distance) P-C4' energy: -134.606 flat angles C4'-P-C4' energy: -125.028 flat angles P-C4'-P energy: -98.655 tors. eta vs tors. theta energy: -179.314 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -2271.438197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.438197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.709635 (E_RNA) where: Base-Base interactions energy: -1653.699 where: short stacking energy: -695.203 Base-Backbone interact. energy: 0.395 local terms energy: -625.405229 where: bonds (distance) C4'-P energy: -104.864 bonds (distance) P-C4' energy: -107.150 flat angles C4'-P-C4' energy: -140.201 flat angles P-C4'-P energy: -75.025 tors. eta vs tors. theta energy: -198.165 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -2281.433470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.433470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.106697 (E_RNA) where: Base-Base interactions energy: -1655.877 where: short stacking energy: -691.126 Base-Backbone interact. energy: -2.256 local terms energy: -632.973797 where: bonds (distance) C4'-P energy: -112.124 bonds (distance) P-C4' energy: -114.496 flat angles C4'-P-C4' energy: -123.889 flat angles P-C4'-P energy: -77.138 tors. eta vs tors. theta energy: -205.327 Dist. restrs. and SS energy: 9.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -2154.963840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.963840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.015788 (E_RNA) where: Base-Base interactions energy: -1580.924 where: short stacking energy: -669.818 Base-Backbone interact. energy: 3.531 local terms energy: -587.622195 where: bonds (distance) C4'-P energy: -105.791 bonds (distance) P-C4' energy: -100.096 flat angles C4'-P-C4' energy: -123.754 flat angles P-C4'-P energy: -60.700 tors. eta vs tors. theta energy: -197.280 Dist. restrs. and SS energy: 10.052 (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: 163 Temperature: 0.900000 Total energy: -2750.997387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.997387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.038828 (E_RNA) where: Base-Base interactions energy: -1952.410 where: short stacking energy: -829.602 Base-Backbone interact. energy: -1.568 local terms energy: -804.060182 where: bonds (distance) C4'-P energy: -147.691 bonds (distance) P-C4' energy: -133.727 flat angles C4'-P-C4' energy: -170.072 flat angles P-C4'-P energy: -114.136 tors. eta vs tors. theta energy: -238.434 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2693.933899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.933899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.494359 (E_RNA) where: Base-Base interactions energy: -1906.746 where: short stacking energy: -799.310 Base-Backbone interact. energy: -1.229 local terms energy: -789.519632 where: bonds (distance) C4'-P energy: -135.011 bonds (distance) P-C4' energy: -132.022 flat angles C4'-P-C4' energy: -169.654 flat angles P-C4'-P energy: -124.021 tors. eta vs tors. theta energy: -228.812 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2683.204699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.204699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.401013 (E_RNA) where: Base-Base interactions energy: -1889.650 where: short stacking energy: -800.688 Base-Backbone interact. energy: -2.170 local terms energy: -793.580567 where: bonds (distance) C4'-P energy: -141.846 bonds (distance) P-C4' energy: -134.809 flat angles C4'-P-C4' energy: -166.591 flat angles P-C4'-P energy: -112.065 tors. eta vs tors. theta energy: -238.271 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2576.800916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.800916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.529189 (E_RNA) where: Base-Base interactions energy: -1830.566 where: short stacking energy: -778.551 Base-Backbone interact. energy: -2.060 local terms energy: -748.902714 where: bonds (distance) C4'-P energy: -126.024 bonds (distance) P-C4' energy: -136.287 flat angles C4'-P-C4' energy: -151.619 flat angles P-C4'-P energy: -111.280 tors. eta vs tors. theta energy: -223.693 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -2503.640550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.640550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.695077 (E_RNA) where: Base-Base interactions energy: -1794.389 where: short stacking energy: -740.923 Base-Backbone interact. energy: -1.522 local terms energy: -715.784221 where: bonds (distance) C4'-P energy: -97.950 bonds (distance) P-C4' energy: -131.473 flat angles C4'-P-C4' energy: -155.518 flat angles P-C4'-P energy: -105.557 tors. eta vs tors. theta energy: -225.287 Dist. restrs. and SS energy: 8.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -2416.291737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.291737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.309211 (E_RNA) where: Base-Base interactions energy: -1735.249 where: short stacking energy: -731.176 Base-Backbone interact. energy: 0.086 local terms energy: -689.145799 where: bonds (distance) C4'-P energy: -123.417 bonds (distance) P-C4' energy: -112.629 flat angles C4'-P-C4' energy: -144.809 flat angles P-C4'-P energy: -104.408 tors. eta vs tors. theta energy: -203.882 Dist. restrs. and SS energy: 8.017 (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: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -2272.258470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.258470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.265105 (E_RNA) where: Base-Base interactions energy: -1639.762 where: short stacking energy: -683.468 Base-Backbone interact. energy: -1.006 local terms energy: -634.497271 where: bonds (distance) C4'-P energy: -124.862 bonds (distance) P-C4' energy: -110.660 flat angles C4'-P-C4' energy: -131.435 flat angles P-C4'-P energy: -90.459 tors. eta vs tors. theta energy: -177.082 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -2249.891605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.891605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.232838 (E_RNA) where: Base-Base interactions energy: -1633.361 where: short stacking energy: -671.140 Base-Backbone interact. energy: -1.587 local terms energy: -626.284869 where: bonds (distance) C4'-P energy: -98.407 bonds (distance) P-C4' energy: -107.079 flat angles C4'-P-C4' energy: -133.969 flat angles P-C4'-P energy: -89.138 tors. eta vs tors. theta energy: -197.692 Dist. restrs. and SS energy: 11.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -2242.904714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.904714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.564812 (E_RNA) where: Base-Base interactions energy: -1606.984 where: short stacking energy: -675.689 Base-Backbone interact. energy: -3.996 local terms energy: -641.585372 where: bonds (distance) C4'-P energy: -112.971 bonds (distance) P-C4' energy: -120.551 flat angles C4'-P-C4' energy: -124.571 flat angles P-C4'-P energy: -88.420 tors. eta vs tors. theta energy: -195.072 Dist. restrs. and SS energy: 9.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -2135.171404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.171404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.104454 (E_RNA) where: Base-Base interactions energy: -1556.703 where: short stacking energy: -646.768 Base-Backbone interact. energy: 0.109 local terms energy: -586.511200 where: bonds (distance) C4'-P energy: -89.967 bonds (distance) P-C4' energy: -108.376 flat angles C4'-P-C4' energy: -128.232 flat angles P-C4'-P energy: -73.126 tors. eta vs tors. theta energy: -186.810 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2754.543445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.543445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.929096 (E_RNA) where: Base-Base interactions energy: -1949.473 where: short stacking energy: -836.611 Base-Backbone interact. energy: -1.982 local terms energy: -810.474321 where: bonds (distance) C4'-P energy: -142.986 bonds (distance) P-C4' energy: -144.239 flat angles C4'-P-C4' energy: -164.232 flat angles P-C4'-P energy: -112.742 tors. eta vs tors. theta energy: -246.275 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: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2705.686954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.686954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.928548 (E_RNA) where: Base-Base interactions energy: -1942.008 where: short stacking energy: -796.710 Base-Backbone interact. energy: -2.962 local terms energy: -762.958272 where: bonds (distance) C4'-P energy: -124.090 bonds (distance) P-C4' energy: -134.888 flat angles C4'-P-C4' energy: -165.479 flat angles P-C4'-P energy: -106.002 tors. eta vs tors. theta energy: -232.499 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2695.797437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.797437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.183917 (E_RNA) where: Base-Base interactions energy: -1948.057 where: short stacking energy: -815.078 Base-Backbone interact. energy: -1.728 local terms energy: -748.399785 where: bonds (distance) C4'-P energy: -116.688 bonds (distance) P-C4' energy: -123.817 flat angles C4'-P-C4' energy: -162.783 flat angles P-C4'-P energy: -103.439 tors. eta vs tors. theta energy: -241.673 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2588.865973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.865973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.865664 (E_RNA) where: Base-Base interactions energy: -1849.677 where: short stacking energy: -778.977 Base-Backbone interact. energy: -2.361 local terms energy: -743.828301 where: bonds (distance) C4'-P energy: -134.275 bonds (distance) P-C4' energy: -126.532 flat angles C4'-P-C4' energy: -150.570 flat angles P-C4'-P energy: -102.870 tors. eta vs tors. theta energy: -229.582 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -2531.944616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.944616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.131393 (E_RNA) where: Base-Base interactions energy: -1795.802 where: short stacking energy: -731.645 Base-Backbone interact. energy: -1.312 local terms energy: -745.017473 where: bonds (distance) C4'-P energy: -133.527 bonds (distance) P-C4' energy: -142.154 flat angles C4'-P-C4' energy: -147.479 flat angles P-C4'-P energy: -104.281 tors. eta vs tors. theta energy: -217.576 Dist. restrs. and SS energy: 10.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -2404.705690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.705690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.592630 (E_RNA) where: Base-Base interactions energy: -1704.680 where: short stacking energy: -723.680 Base-Backbone interact. energy: 1.055 local terms energy: -708.967177 where: bonds (distance) C4'-P energy: -120.678 bonds (distance) P-C4' energy: -118.257 flat angles C4'-P-C4' energy: -156.615 flat angles P-C4'-P energy: -98.161 tors. eta vs tors. theta energy: -215.256 Dist. restrs. and SS energy: 7.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -2324.392493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.392493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.135369 (E_RNA) where: Base-Base interactions energy: -1664.007 where: short stacking energy: -695.188 Base-Backbone interact. energy: -1.242 local terms energy: -664.886170 where: bonds (distance) C4'-P energy: -105.991 bonds (distance) P-C4' energy: -130.203 flat angles C4'-P-C4' energy: -145.379 flat angles P-C4'-P energy: -96.798 tors. eta vs tors. theta energy: -186.515 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -2255.871896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.871896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.887953 (E_RNA) where: Base-Base interactions energy: -1631.666 where: short stacking energy: -661.149 Base-Backbone interact. energy: 0.413 local terms energy: -636.635095 where: bonds (distance) C4'-P energy: -101.629 bonds (distance) P-C4' energy: -115.036 flat angles C4'-P-C4' energy: -138.984 flat angles P-C4'-P energy: -90.407 tors. eta vs tors. theta energy: -190.579 Dist. restrs. and SS energy: 12.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -2326.254445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.254445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.707157 (E_RNA) where: Base-Base interactions energy: -1665.229 where: short stacking energy: -688.771 Base-Backbone interact. energy: 2.647 local terms energy: -673.125293 where: bonds (distance) C4'-P energy: -116.340 bonds (distance) P-C4' energy: -121.116 flat angles C4'-P-C4' energy: -144.048 flat angles P-C4'-P energy: -92.700 tors. eta vs tors. theta energy: -198.921 Dist. restrs. and SS energy: 9.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -2154.297570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.297570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.570707 (E_RNA) where: Base-Base interactions energy: -1558.883 where: short stacking energy: -633.833 Base-Backbone interact. energy: -2.965 local terms energy: -613.722931 where: bonds (distance) C4'-P energy: -114.796 bonds (distance) P-C4' energy: -99.004 flat angles C4'-P-C4' energy: -128.945 flat angles P-C4'-P energy: -88.613 tors. eta vs tors. theta energy: -182.365 Dist. restrs. and SS energy: 21.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2760.023416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.023416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.688691 (E_RNA) where: Base-Base interactions energy: -1960.913 where: short stacking energy: -828.677 Base-Backbone interact. energy: -0.517 local terms energy: -807.259135 where: bonds (distance) C4'-P energy: -144.162 bonds (distance) P-C4' energy: -130.353 flat angles C4'-P-C4' energy: -170.679 flat angles P-C4'-P energy: -121.464 tors. eta vs tors. theta energy: -240.600 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2695.346024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.346024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.642412 (E_RNA) where: Base-Base interactions energy: -1923.483 where: short stacking energy: -798.422 Base-Backbone interact. energy: -1.488 local terms energy: -773.672008 where: bonds (distance) C4'-P energy: -145.384 bonds (distance) P-C4' energy: -134.898 flat angles C4'-P-C4' energy: -159.737 flat angles P-C4'-P energy: -107.973 tors. eta vs tors. theta energy: -225.680 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2685.752651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.752651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.086856 (E_RNA) where: Base-Base interactions energy: -1905.361 where: short stacking energy: -799.368 Base-Backbone interact. energy: 0.783 local terms energy: -784.508868 where: bonds (distance) C4'-P energy: -140.811 bonds (distance) P-C4' energy: -132.188 flat angles C4'-P-C4' energy: -161.112 flat angles P-C4'-P energy: -105.410 tors. eta vs tors. theta energy: -244.987 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2581.383267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.383267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.541676 (E_RNA) where: Base-Base interactions energy: -1852.375 where: short stacking energy: -749.858 Base-Backbone interact. energy: 0.105 local terms energy: -735.272350 where: bonds (distance) C4'-P energy: -123.600 bonds (distance) P-C4' energy: -127.075 flat angles C4'-P-C4' energy: -154.378 flat angles P-C4'-P energy: -109.792 tors. eta vs tors. theta energy: -220.427 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: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -2474.249329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.249329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.656961 (E_RNA) where: Base-Base interactions energy: -1739.442 where: short stacking energy: -735.577 Base-Backbone interact. energy: -2.587 local terms energy: -743.628488 where: bonds (distance) C4'-P energy: -139.146 bonds (distance) P-C4' energy: -124.501 flat angles C4'-P-C4' energy: -158.247 flat angles P-C4'-P energy: -104.203 tors. eta vs tors. theta energy: -217.532 Dist. restrs. and SS energy: 11.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -2420.282052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.282052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.181119 (E_RNA) where: Base-Base interactions energy: -1750.566 where: short stacking energy: -738.390 Base-Backbone interact. energy: -3.084 local terms energy: -673.531222 where: bonds (distance) C4'-P energy: -126.879 bonds (distance) P-C4' energy: -109.902 flat angles C4'-P-C4' energy: -147.126 flat angles P-C4'-P energy: -74.909 tors. eta vs tors. theta energy: -214.715 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -2301.775453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.775453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.207398 (E_RNA) where: Base-Base interactions energy: -1650.011 where: short stacking energy: -686.475 Base-Backbone interact. energy: -1.853 local terms energy: -654.343396 where: bonds (distance) C4'-P energy: -126.311 bonds (distance) P-C4' energy: -110.008 flat angles C4'-P-C4' energy: -139.510 flat angles P-C4'-P energy: -85.718 tors. eta vs tors. theta energy: -192.795 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -2304.364707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.364707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.680997 (E_RNA) where: Base-Base interactions energy: -1621.289 where: short stacking energy: -671.901 Base-Backbone interact. energy: -3.017 local terms energy: -688.375713 where: bonds (distance) C4'-P energy: -114.240 bonds (distance) P-C4' energy: -120.297 flat angles C4'-P-C4' energy: -157.219 flat angles P-C4'-P energy: -97.258 tors. eta vs tors. theta energy: -199.361 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -2216.887977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.887977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.871540 (E_RNA) where: Base-Base interactions energy: -1615.280 where: short stacking energy: -670.115 Base-Backbone interact. energy: -1.751 local terms energy: -609.841125 where: bonds (distance) C4'-P energy: -80.839 bonds (distance) P-C4' energy: -114.551 flat angles C4'-P-C4' energy: -134.717 flat angles P-C4'-P energy: -90.893 tors. eta vs tors. theta energy: -188.840 Dist. restrs. and SS energy: 9.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -2101.432043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.432043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.714619 (E_RNA) where: Base-Base interactions energy: -1513.401 where: short stacking energy: -593.052 Base-Backbone interact. energy: -2.144 local terms energy: -594.169657 where: bonds (distance) C4'-P energy: -97.567 bonds (distance) P-C4' energy: -111.478 flat angles C4'-P-C4' energy: -128.876 flat angles P-C4'-P energy: -75.784 tors. eta vs tors. theta energy: -180.465 Dist. restrs. and SS energy: 8.283 (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: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2753.916554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.916554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.104735 (E_RNA) where: Base-Base interactions energy: -1956.496 where: short stacking energy: -821.240 Base-Backbone interact. energy: 4.529 local terms energy: -810.137141 where: bonds (distance) C4'-P energy: -141.068 bonds (distance) P-C4' energy: -138.721 flat angles C4'-P-C4' energy: -170.148 flat angles P-C4'-P energy: -117.603 tors. eta vs tors. theta energy: -242.596 Dist. restrs. and SS energy: 8.188 (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: 166 Temperature: 0.950000 Total energy: -2713.525361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.525361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.394564 (E_RNA) where: Base-Base interactions energy: -1938.031 where: short stacking energy: -790.279 Base-Backbone interact. energy: -2.627 local terms energy: -776.735858 where: bonds (distance) C4'-P energy: -144.972 bonds (distance) P-C4' energy: -125.349 flat angles C4'-P-C4' energy: -166.415 flat angles P-C4'-P energy: -109.107 tors. eta vs tors. theta energy: -230.893 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2650.357294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.357294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.314888 (E_RNA) where: Base-Base interactions energy: -1892.139 where: short stacking energy: -784.712 Base-Backbone interact. energy: -2.385 local terms energy: -758.791742 where: bonds (distance) C4'-P energy: -132.166 bonds (distance) P-C4' energy: -128.693 flat angles C4'-P-C4' energy: -163.231 flat angles P-C4'-P energy: -104.512 tors. eta vs tors. theta energy: -230.190 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2577.465353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.465353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.889813 (E_RNA) where: Base-Base interactions energy: -1821.849 where: short stacking energy: -780.497 Base-Backbone interact. energy: -1.013 local terms energy: -758.028421 where: bonds (distance) C4'-P energy: -120.391 bonds (distance) P-C4' energy: -139.908 flat angles C4'-P-C4' energy: -158.468 flat angles P-C4'-P energy: -109.925 tors. eta vs tors. theta energy: -229.336 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -2510.748484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.748484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.032344 (E_RNA) where: Base-Base interactions energy: -1789.776 where: short stacking energy: -755.752 Base-Backbone interact. energy: -1.741 local terms energy: -727.515811 where: bonds (distance) C4'-P energy: -116.187 bonds (distance) P-C4' energy: -126.740 flat angles C4'-P-C4' energy: -157.820 flat angles P-C4'-P energy: -104.168 tors. eta vs tors. theta energy: -222.601 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: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -2432.061196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.061196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.773458 (E_RNA) where: Base-Base interactions energy: -1761.135 where: short stacking energy: -733.423 Base-Backbone interact. energy: -1.711 local terms energy: -679.927881 where: bonds (distance) C4'-P energy: -116.875 bonds (distance) P-C4' energy: -110.862 flat angles C4'-P-C4' energy: -154.354 flat angles P-C4'-P energy: -85.572 tors. eta vs tors. theta energy: -212.265 Dist. restrs. and SS energy: 10.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -2341.860864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.860864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.742486 (E_RNA) where: Base-Base interactions energy: -1707.559 where: short stacking energy: -679.097 Base-Backbone interact. energy: -2.424 local terms energy: -639.759264 where: bonds (distance) C4'-P energy: -110.220 bonds (distance) P-C4' energy: -117.397 flat angles C4'-P-C4' energy: -123.727 flat angles P-C4'-P energy: -99.409 tors. eta vs tors. theta energy: -189.006 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -2294.784544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.784544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.682594 (E_RNA) where: Base-Base interactions energy: -1657.871 where: short stacking energy: -671.857 Base-Backbone interact. energy: -1.735 local terms energy: -644.076945 where: bonds (distance) C4'-P energy: -95.661 bonds (distance) P-C4' energy: -119.146 flat angles C4'-P-C4' energy: -146.821 flat angles P-C4'-P energy: -91.616 tors. eta vs tors. theta energy: -190.833 Dist. restrs. and SS energy: 8.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -2216.259838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.259838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.484160 (E_RNA) where: Base-Base interactions energy: -1611.276 where: short stacking energy: -670.385 Base-Backbone interact. energy: 2.460 local terms energy: -615.668538 where: bonds (distance) C4'-P energy: -114.641 bonds (distance) P-C4' energy: -87.179 flat angles C4'-P-C4' energy: -127.652 flat angles P-C4'-P energy: -85.833 tors. eta vs tors. theta energy: -200.365 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -2126.324302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.324302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.461833 (E_RNA) where: Base-Base interactions energy: -1550.489 where: short stacking energy: -627.446 Base-Backbone interact. energy: 1.440 local terms energy: -587.413540 where: bonds (distance) C4'-P energy: -83.370 bonds (distance) P-C4' energy: -115.691 flat angles C4'-P-C4' energy: -136.976 flat angles P-C4'-P energy: -80.931 tors. eta vs tors. theta energy: -170.445 Dist. restrs. and SS energy: 10.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2755.889222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.889222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.737303 (E_RNA) where: Base-Base interactions energy: -1946.081 where: short stacking energy: -831.432 Base-Backbone interact. energy: -2.170 local terms energy: -814.486265 where: bonds (distance) C4'-P energy: -150.997 bonds (distance) P-C4' energy: -142.439 flat angles C4'-P-C4' energy: -166.131 flat angles P-C4'-P energy: -119.607 tors. eta vs tors. theta energy: -235.312 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2694.216056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.216056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.625617 (E_RNA) where: Base-Base interactions energy: -1901.100 where: short stacking energy: -796.371 Base-Backbone interact. energy: -1.937 local terms energy: -794.587908 where: bonds (distance) C4'-P energy: -134.123 bonds (distance) P-C4' energy: -148.815 flat angles C4'-P-C4' energy: -165.962 flat angles P-C4'-P energy: -111.635 tors. eta vs tors. theta energy: -234.054 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2663.113919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.113919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.067113 (E_RNA) where: Base-Base interactions energy: -1908.472 where: short stacking energy: -800.935 Base-Backbone interact. energy: -3.006 local terms energy: -753.589110 where: bonds (distance) C4'-P energy: -129.356 bonds (distance) P-C4' energy: -139.073 flat angles C4'-P-C4' energy: -153.470 flat angles P-C4'-P energy: -106.999 tors. eta vs tors. theta energy: -224.692 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2592.162399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.162399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.923349 (E_RNA) where: Base-Base interactions energy: -1848.856 where: short stacking energy: -773.941 Base-Backbone interact. energy: -2.535 local terms energy: -745.532819 where: bonds (distance) C4'-P energy: -124.595 bonds (distance) P-C4' energy: -130.935 flat angles C4'-P-C4' energy: -162.372 flat angles P-C4'-P energy: -107.942 tors. eta vs tors. theta energy: -219.689 Dist. restrs. and SS energy: 4.761 (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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -2529.398858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.398858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.682343 (E_RNA) where: Base-Base interactions energy: -1820.638 where: short stacking energy: -761.964 Base-Backbone interact. energy: 0.970 local terms energy: -719.014922 where: bonds (distance) C4'-P energy: -124.039 bonds (distance) P-C4' energy: -116.774 flat angles C4'-P-C4' energy: -155.450 flat angles P-C4'-P energy: -100.768 tors. eta vs tors. theta energy: -221.983 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -2411.520204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.520204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.939117 (E_RNA) where: Base-Base interactions energy: -1734.467 where: short stacking energy: -735.168 Base-Backbone interact. energy: -2.445 local terms energy: -684.026447 where: bonds (distance) C4'-P energy: -115.222 bonds (distance) P-C4' energy: -120.989 flat angles C4'-P-C4' energy: -141.370 flat angles P-C4'-P energy: -88.395 tors. eta vs tors. theta energy: -218.051 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: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -2394.450815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.450815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.829933 (E_RNA) where: Base-Base interactions energy: -1728.261 where: short stacking energy: -697.220 Base-Backbone interact. energy: 0.570 local terms energy: -671.138894 where: bonds (distance) C4'-P energy: -134.304 bonds (distance) P-C4' energy: -118.965 flat angles C4'-P-C4' energy: -146.879 flat angles P-C4'-P energy: -76.865 tors. eta vs tors. theta energy: -194.125 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -2335.208207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.208207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.203083 (E_RNA) where: Base-Base interactions energy: -1704.182 where: short stacking energy: -739.540 Base-Backbone interact. energy: -3.836 local terms energy: -637.185039 where: bonds (distance) C4'-P energy: -106.381 bonds (distance) P-C4' energy: -107.695 flat angles C4'-P-C4' energy: -140.085 flat angles P-C4'-P energy: -74.848 tors. eta vs tors. theta energy: -208.176 Dist. restrs. and SS energy: 9.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -2224.684328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.684328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.848450 (E_RNA) where: Base-Base interactions energy: -1597.969 where: short stacking energy: -655.571 Base-Backbone interact. energy: -0.876 local terms energy: -629.003233 where: bonds (distance) C4'-P energy: -107.572 bonds (distance) P-C4' energy: -115.216 flat angles C4'-P-C4' energy: -142.069 flat angles P-C4'-P energy: -79.130 tors. eta vs tors. theta energy: -185.017 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -2096.836103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.836103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.014331 (E_RNA) where: Base-Base interactions energy: -1536.999 where: short stacking energy: -627.043 Base-Backbone interact. energy: -1.089 local terms energy: -575.926094 where: bonds (distance) C4'-P energy: -116.371 bonds (distance) P-C4' energy: -107.268 flat angles C4'-P-C4' energy: -114.417 flat angles P-C4'-P energy: -75.991 tors. eta vs tors. theta energy: -161.879 Dist. restrs. and SS energy: 17.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2755.601445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.601445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.856356 (E_RNA) where: Base-Base interactions energy: -1940.784 where: short stacking energy: -827.416 Base-Backbone interact. energy: -3.198 local terms energy: -817.874520 where: bonds (distance) C4'-P energy: -139.364 bonds (distance) P-C4' energy: -147.090 flat angles C4'-P-C4' energy: -169.527 flat angles P-C4'-P energy: -121.307 tors. eta vs tors. theta energy: -240.585 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: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2718.984623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.984623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.030589 (E_RNA) where: Base-Base interactions energy: -1933.745 where: short stacking energy: -809.040 Base-Backbone interact. energy: -0.488 local terms energy: -786.798038 where: bonds (distance) C4'-P energy: -127.084 bonds (distance) P-C4' energy: -146.617 flat angles C4'-P-C4' energy: -163.165 flat angles P-C4'-P energy: -112.737 tors. eta vs tors. theta energy: -237.194 Dist. restrs. and SS energy: 2.046 (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: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2664.145378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.145378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.630771 (E_RNA) where: Base-Base interactions energy: -1898.544 where: short stacking energy: -780.626 Base-Backbone interact. energy: -0.241 local terms energy: -768.846082 where: bonds (distance) C4'-P energy: -139.408 bonds (distance) P-C4' energy: -140.960 flat angles C4'-P-C4' energy: -156.181 flat angles P-C4'-P energy: -100.765 tors. eta vs tors. theta energy: -231.532 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2615.594874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.594874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.988898 (E_RNA) where: Base-Base interactions energy: -1837.436 where: short stacking energy: -769.324 Base-Backbone interact. energy: -1.174 local terms energy: -780.379176 where: bonds (distance) C4'-P energy: -139.549 bonds (distance) P-C4' energy: -129.561 flat angles C4'-P-C4' energy: -162.730 flat angles P-C4'-P energy: -114.062 tors. eta vs tors. theta energy: -234.477 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2514.714353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.714353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.957839 (E_RNA) where: Base-Base interactions energy: -1814.746 where: short stacking energy: -761.724 Base-Backbone interact. energy: 1.707 local terms energy: -708.918601 where: bonds (distance) C4'-P energy: -116.700 bonds (distance) P-C4' energy: -137.274 flat angles C4'-P-C4' energy: -145.221 flat angles P-C4'-P energy: -99.395 tors. eta vs tors. theta energy: -210.328 Dist. restrs. and SS energy: 7.243 (S_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: 168 Temperature: 1.150000 Total energy: -2414.686395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.686395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.053753 (E_RNA) where: Base-Base interactions energy: -1733.483 where: short stacking energy: -739.175 Base-Backbone interact. energy: -1.345 local terms energy: -689.225232 where: bonds (distance) C4'-P energy: -122.192 bonds (distance) P-C4' energy: -126.461 flat angles C4'-P-C4' energy: -147.844 flat angles P-C4'-P energy: -78.559 tors. eta vs tors. theta energy: -214.168 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -2328.702971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.702971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.546949 (E_RNA) where: Base-Base interactions energy: -1681.295 where: short stacking energy: -673.547 Base-Backbone interact. energy: -1.201 local terms energy: -651.050408 where: bonds (distance) C4'-P energy: -113.341 bonds (distance) P-C4' energy: -108.190 flat angles C4'-P-C4' energy: -139.665 flat angles P-C4'-P energy: -102.702 tors. eta vs tors. theta energy: -187.152 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -2253.587704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.587704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.688462 (E_RNA) where: Base-Base interactions energy: -1609.000 where: short stacking energy: -662.223 Base-Backbone interact. energy: -2.137 local terms energy: -657.551622 where: bonds (distance) C4'-P energy: -130.195 bonds (distance) P-C4' energy: -120.679 flat angles C4'-P-C4' energy: -130.363 flat angles P-C4'-P energy: -91.490 tors. eta vs tors. theta energy: -184.826 Dist. restrs. and SS energy: 15.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -2236.780995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.780995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.457325 (E_RNA) where: Base-Base interactions energy: -1627.579 where: short stacking energy: -668.236 Base-Backbone interact. energy: -0.358 local terms energy: -613.520062 where: bonds (distance) C4'-P energy: -108.201 bonds (distance) P-C4' energy: -117.903 flat angles C4'-P-C4' energy: -123.889 flat angles P-C4'-P energy: -85.554 tors. eta vs tors. theta energy: -177.974 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -2078.836208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.836208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.033394 (E_RNA) where: Base-Base interactions energy: -1516.954 where: short stacking energy: -605.440 Base-Backbone interact. energy: -1.899 local terms energy: -569.180485 where: bonds (distance) C4'-P energy: -110.567 bonds (distance) P-C4' energy: -87.432 flat angles C4'-P-C4' energy: -112.965 flat angles P-C4'-P energy: -83.917 tors. eta vs tors. theta energy: -174.300 Dist. restrs. and SS energy: 9.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2766.934969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.934969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.741252 (E_RNA) where: Base-Base interactions energy: -1965.833 where: short stacking energy: -861.055 Base-Backbone interact. energy: -2.963 local terms energy: -805.945957 where: bonds (distance) C4'-P energy: -143.960 bonds (distance) P-C4' energy: -146.233 flat angles C4'-P-C4' energy: -166.221 flat angles P-C4'-P energy: -106.311 tors. eta vs tors. theta energy: -243.221 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: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2755.474417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.474417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.309596 (E_RNA) where: Base-Base interactions energy: -1949.554 where: short stacking energy: -803.297 Base-Backbone interact. energy: -2.800 local terms energy: -805.955613 where: bonds (distance) C4'-P energy: -140.283 bonds (distance) P-C4' energy: -146.303 flat angles C4'-P-C4' energy: -162.369 flat angles P-C4'-P energy: -117.450 tors. eta vs tors. theta energy: -239.551 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2638.701185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.701185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.863545 (E_RNA) where: Base-Base interactions energy: -1907.415 where: short stacking energy: -796.586 Base-Backbone interact. energy: -1.920 local terms energy: -733.528314 where: bonds (distance) C4'-P energy: -125.486 bonds (distance) P-C4' energy: -131.051 flat angles C4'-P-C4' energy: -150.629 flat angles P-C4'-P energy: -98.613 tors. eta vs tors. theta energy: -227.749 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: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2594.347555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.347555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.857553 (E_RNA) where: Base-Base interactions energy: -1833.354 where: short stacking energy: -785.734 Base-Backbone interact. energy: -2.586 local terms energy: -762.917138 where: bonds (distance) C4'-P energy: -127.028 bonds (distance) P-C4' energy: -139.222 flat angles C4'-P-C4' energy: -159.842 flat angles P-C4'-P energy: -102.822 tors. eta vs tors. theta energy: -234.003 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -2508.553921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.553921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.593264 (E_RNA) where: Base-Base interactions energy: -1762.899 where: short stacking energy: -758.242 Base-Backbone interact. energy: -4.134 local terms energy: -751.560128 where: bonds (distance) C4'-P energy: -126.828 bonds (distance) P-C4' energy: -132.833 flat angles C4'-P-C4' energy: -152.309 flat angles P-C4'-P energy: -108.054 tors. eta vs tors. theta energy: -231.536 Dist. restrs. and SS energy: 10.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -2485.058488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.058488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.747752 (E_RNA) where: Base-Base interactions energy: -1808.998 where: short stacking energy: -765.235 Base-Backbone interact. energy: -0.679 local terms energy: -685.070606 where: bonds (distance) C4'-P energy: -129.676 bonds (distance) P-C4' energy: -107.353 flat angles C4'-P-C4' energy: -143.981 flat angles P-C4'-P energy: -97.967 tors. eta vs tors. theta energy: -206.094 Dist. restrs. and SS energy: 9.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -2361.689059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.689059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.921899 (E_RNA) where: Base-Base interactions energy: -1688.079 where: short stacking energy: -704.777 Base-Backbone interact. energy: 2.700 local terms energy: -683.542763 where: bonds (distance) C4'-P energy: -137.496 bonds (distance) P-C4' energy: -137.093 flat angles C4'-P-C4' energy: -128.512 flat angles P-C4'-P energy: -82.791 tors. eta vs tors. theta energy: -197.651 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -2235.749068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.749068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.404738 (E_RNA) where: Base-Base interactions energy: -1627.498 where: short stacking energy: -660.436 Base-Backbone interact. energy: -1.837 local terms energy: -610.069507 where: bonds (distance) C4'-P energy: -92.685 bonds (distance) P-C4' energy: -117.753 flat angles C4'-P-C4' energy: -128.397 flat angles P-C4'-P energy: -79.772 tors. eta vs tors. theta energy: -191.464 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -2235.220449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.220449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.666403 (E_RNA) where: Base-Base interactions energy: -1639.975 where: short stacking energy: -697.752 Base-Backbone interact. energy: -1.505 local terms energy: -610.186028 where: bonds (distance) C4'-P energy: -121.352 bonds (distance) P-C4' energy: -101.881 flat angles C4'-P-C4' energy: -132.567 flat angles P-C4'-P energy: -59.505 tors. eta vs tors. theta energy: -194.881 Dist. restrs. and SS energy: 16.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -2064.073630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.073630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.538273 (E_RNA) where: Base-Base interactions energy: -1514.260 where: short stacking energy: -609.785 Base-Backbone interact. energy: -0.394 local terms energy: -565.884236 where: bonds (distance) C4'-P energy: -99.466 bonds (distance) P-C4' energy: -95.345 flat angles C4'-P-C4' energy: -123.868 flat angles P-C4'-P energy: -66.806 tors. eta vs tors. theta energy: -180.399 Dist. restrs. and SS energy: 16.465 (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: 170 Temperature: 0.900000 Total energy: -2783.749787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.749787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.916952 (E_RNA) where: Base-Base interactions energy: -1983.148 where: short stacking energy: -833.393 Base-Backbone interact. energy: -2.271 local terms energy: -802.497360 where: bonds (distance) C4'-P energy: -155.226 bonds (distance) P-C4' energy: -137.400 flat angles C4'-P-C4' energy: -162.833 flat angles P-C4'-P energy: -103.543 tors. eta vs tors. theta energy: -243.496 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: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2698.107553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.107553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.363378 (E_RNA) where: Base-Base interactions energy: -1915.313 where: short stacking energy: -815.806 Base-Backbone interact. energy: -0.855 local terms energy: -791.195401 where: bonds (distance) C4'-P energy: -141.549 bonds (distance) P-C4' energy: -136.558 flat angles C4'-P-C4' energy: -168.810 flat angles P-C4'-P energy: -104.974 tors. eta vs tors. theta energy: -239.304 Dist. restrs. and SS energy: 9.256 (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: 9 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2633.474921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.474921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.331777 (E_RNA) where: Base-Base interactions energy: -1872.955 where: short stacking energy: -771.894 Base-Backbone interact. energy: -1.370 local terms energy: -764.007081 where: bonds (distance) C4'-P energy: -130.282 bonds (distance) P-C4' energy: -139.409 flat angles C4'-P-C4' energy: -155.572 flat angles P-C4'-P energy: -109.736 tors. eta vs tors. theta energy: -229.009 Dist. restrs. and SS energy: 4.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2587.550438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.550438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.535584 (E_RNA) where: Base-Base interactions energy: -1841.581 where: short stacking energy: -764.788 Base-Backbone interact. energy: -1.124 local terms energy: -749.830333 where: bonds (distance) C4'-P energy: -132.647 bonds (distance) P-C4' energy: -120.418 flat angles C4'-P-C4' energy: -155.767 flat angles P-C4'-P energy: -113.602 tors. eta vs tors. theta energy: -227.397 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -2492.136822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.136822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.843570 (E_RNA) where: Base-Base interactions energy: -1780.140 where: short stacking energy: -742.738 Base-Backbone interact. energy: -1.993 local terms energy: -718.710197 where: bonds (distance) C4'-P energy: -142.709 bonds (distance) P-C4' energy: -128.726 flat angles C4'-P-C4' energy: -136.040 flat angles P-C4'-P energy: -98.533 tors. eta vs tors. theta energy: -212.702 Dist. restrs. and SS energy: 8.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -2441.650635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.650635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.934804 (E_RNA) where: Base-Base interactions energy: -1741.219 where: short stacking energy: -733.054 Base-Backbone interact. energy: 0.528 local terms energy: -709.244344 where: bonds (distance) C4'-P energy: -131.385 bonds (distance) P-C4' energy: -106.509 flat angles C4'-P-C4' energy: -153.427 flat angles P-C4'-P energy: -103.934 tors. eta vs tors. theta energy: -213.990 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: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -2281.203814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.203814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.427438 (E_RNA) where: Base-Base interactions energy: -1645.704 where: short stacking energy: -679.209 Base-Backbone interact. energy: 0.887 local terms energy: -648.610041 where: bonds (distance) C4'-P energy: -116.741 bonds (distance) P-C4' energy: -132.400 flat angles C4'-P-C4' energy: -132.498 flat angles P-C4'-P energy: -81.345 tors. eta vs tors. theta energy: -185.626 Dist. restrs. and SS energy: 12.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -2291.553900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.553900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.496702 (E_RNA) where: Base-Base interactions energy: -1629.590 where: short stacking energy: -676.863 Base-Backbone interact. energy: 1.863 local terms energy: -672.769232 where: bonds (distance) C4'-P energy: -116.748 bonds (distance) P-C4' energy: -125.171 flat angles C4'-P-C4' energy: -142.804 flat angles P-C4'-P energy: -107.294 tors. eta vs tors. theta energy: -180.752 Dist. restrs. and SS energy: 8.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -2233.219821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.219821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.022536 (E_RNA) where: Base-Base interactions energy: -1591.201 where: short stacking energy: -664.542 Base-Backbone interact. energy: 0.313 local terms energy: -654.134790 where: bonds (distance) C4'-P energy: -117.813 bonds (distance) P-C4' energy: -113.727 flat angles C4'-P-C4' energy: -136.710 flat angles P-C4'-P energy: -97.571 tors. eta vs tors. theta energy: -188.315 Dist. restrs. and SS energy: 11.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1987.861973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.861973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.291425 (E_RNA) where: Base-Base interactions energy: -1441.962 where: short stacking energy: -594.883 Base-Backbone interact. energy: 1.323 local terms energy: -561.652460 where: bonds (distance) C4'-P energy: -119.084 bonds (distance) P-C4' energy: -99.957 flat angles C4'-P-C4' energy: -128.375 flat angles P-C4'-P energy: -62.849 tors. eta vs tors. theta energy: -151.387 Dist. restrs. and SS energy: 14.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2773.566555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.566555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.845086 (E_RNA) where: Base-Base interactions energy: -1971.459 where: short stacking energy: -823.960 Base-Backbone interact. energy: -1.669 local terms energy: -803.717290 where: bonds (distance) C4'-P energy: -155.424 bonds (distance) P-C4' energy: -140.708 flat angles C4'-P-C4' energy: -156.861 flat angles P-C4'-P energy: -107.507 tors. eta vs tors. theta energy: -243.218 Dist. restrs. and SS energy: 3.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2704.005146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.005146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.499204 (E_RNA) where: Base-Base interactions energy: -1909.067 where: short stacking energy: -802.023 Base-Backbone interact. energy: -2.287 local terms energy: -800.145116 where: bonds (distance) C4'-P energy: -129.212 bonds (distance) P-C4' energy: -148.682 flat angles C4'-P-C4' energy: -165.006 flat angles P-C4'-P energy: -118.477 tors. eta vs tors. theta energy: -238.769 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2654.349736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.349736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.437366 (E_RNA) where: Base-Base interactions energy: -1848.341 where: short stacking energy: -794.469 Base-Backbone interact. energy: -3.668 local terms energy: -806.428527 where: bonds (distance) C4'-P energy: -144.123 bonds (distance) P-C4' energy: -136.621 flat angles C4'-P-C4' energy: -175.592 flat angles P-C4'-P energy: -111.051 tors. eta vs tors. theta energy: -239.042 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2546.241107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.241107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.808537 (E_RNA) where: Base-Base interactions energy: -1823.300 where: short stacking energy: -774.750 Base-Backbone interact. energy: -2.076 local terms energy: -729.432577 where: bonds (distance) C4'-P energy: -140.493 bonds (distance) P-C4' energy: -112.655 flat angles C4'-P-C4' energy: -165.713 flat angles P-C4'-P energy: -82.789 tors. eta vs tors. theta energy: -227.783 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: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -2511.965825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.965825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.448996 (E_RNA) where: Base-Base interactions energy: -1780.277 where: short stacking energy: -734.368 Base-Backbone interact. energy: -1.750 local terms energy: -734.421697 where: bonds (distance) C4'-P energy: -118.946 bonds (distance) P-C4' energy: -137.763 flat angles C4'-P-C4' energy: -162.042 flat angles P-C4'-P energy: -96.049 tors. eta vs tors. theta energy: -219.621 Dist. restrs. and SS energy: 4.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -2419.566867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.566867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.454886 (E_RNA) where: Base-Base interactions energy: -1722.349 where: short stacking energy: -722.152 Base-Backbone interact. energy: -0.045 local terms energy: -704.060286 where: bonds (distance) C4'-P energy: -114.839 bonds (distance) P-C4' energy: -121.862 flat angles C4'-P-C4' energy: -161.823 flat angles P-C4'-P energy: -101.762 tors. eta vs tors. theta energy: -203.774 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: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -2293.950703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.950703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.905484 (E_RNA) where: Base-Base interactions energy: -1644.083 where: short stacking energy: -668.369 Base-Backbone interact. energy: -2.450 local terms energy: -659.372604 where: bonds (distance) C4'-P energy: -109.650 bonds (distance) P-C4' energy: -126.989 flat angles C4'-P-C4' energy: -148.410 flat angles P-C4'-P energy: -97.075 tors. eta vs tors. theta energy: -177.249 Dist. restrs. and SS energy: 11.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -2259.077469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.077469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.344720 (E_RNA) where: Base-Base interactions energy: -1637.660 where: short stacking energy: -669.103 Base-Backbone interact. energy: -0.568 local terms energy: -630.116403 where: bonds (distance) C4'-P energy: -98.308 bonds (distance) P-C4' energy: -107.832 flat angles C4'-P-C4' energy: -155.838 flat angles P-C4'-P energy: -75.659 tors. eta vs tors. theta energy: -192.480 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -2250.945972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.945972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.944804 (E_RNA) where: Base-Base interactions energy: -1637.042 where: short stacking energy: -672.200 Base-Backbone interact. energy: 0.496 local terms energy: -618.399211 where: bonds (distance) C4'-P energy: -97.480 bonds (distance) P-C4' energy: -109.791 flat angles C4'-P-C4' energy: -132.452 flat angles P-C4'-P energy: -85.082 tors. eta vs tors. theta energy: -193.594 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -2040.088120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.088120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.609107 (E_RNA) where: Base-Base interactions energy: -1467.260 where: short stacking energy: -627.158 Base-Backbone interact. energy: 3.256 local terms energy: -588.605528 where: bonds (distance) C4'-P energy: -109.737 bonds (distance) P-C4' energy: -116.722 flat angles C4'-P-C4' energy: -133.736 flat angles P-C4'-P energy: -61.946 tors. eta vs tors. theta energy: -166.464 Dist. restrs. and SS energy: 12.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2736.893368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.893368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.470030 (E_RNA) where: Base-Base interactions energy: -1941.640 where: short stacking energy: -821.425 Base-Backbone interact. energy: -0.769 local terms energy: -801.061648 where: bonds (distance) C4'-P energy: -137.483 bonds (distance) P-C4' energy: -143.382 flat angles C4'-P-C4' energy: -170.475 flat angles P-C4'-P energy: -103.566 tors. eta vs tors. theta energy: -246.156 Dist. restrs. and SS energy: 6.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2744.324315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.324315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.974080 (E_RNA) where: Base-Base interactions energy: -1937.047 where: short stacking energy: -812.347 Base-Backbone interact. energy: -2.520 local terms energy: -806.406756 where: bonds (distance) C4'-P energy: -147.723 bonds (distance) P-C4' energy: -137.082 flat angles C4'-P-C4' energy: -167.770 flat angles P-C4'-P energy: -110.590 tors. eta vs tors. theta energy: -243.242 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2677.921625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.921625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.020833 (E_RNA) where: Base-Base interactions energy: -1920.548 where: short stacking energy: -805.680 Base-Backbone interact. energy: -2.385 local terms energy: -762.088084 where: bonds (distance) C4'-P energy: -117.196 bonds (distance) P-C4' energy: -136.037 flat angles C4'-P-C4' energy: -164.742 flat angles P-C4'-P energy: -112.052 tors. eta vs tors. theta energy: -232.062 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2573.097579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.097579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.012205 (E_RNA) where: Base-Base interactions energy: -1824.494 where: short stacking energy: -763.917 Base-Backbone interact. energy: -0.760 local terms energy: -758.758481 where: bonds (distance) C4'-P energy: -141.728 bonds (distance) P-C4' energy: -126.916 flat angles C4'-P-C4' energy: -145.910 flat angles P-C4'-P energy: -111.305 tors. eta vs tors. theta energy: -232.899 Dist. restrs. and SS energy: 10.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -2510.504832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.504832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.022917 (E_RNA) where: Base-Base interactions energy: -1788.283 where: short stacking energy: -743.230 Base-Backbone interact. energy: -2.212 local terms energy: -726.527143 where: bonds (distance) C4'-P energy: -112.202 bonds (distance) P-C4' energy: -119.977 flat angles C4'-P-C4' energy: -159.629 flat angles P-C4'-P energy: -114.149 tors. eta vs tors. theta energy: -220.570 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: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -2448.999203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.999203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.284447 (E_RNA) where: Base-Base interactions energy: -1765.731 where: short stacking energy: -747.353 Base-Backbone interact. energy: -1.891 local terms energy: -695.662602 where: bonds (distance) C4'-P energy: -115.013 bonds (distance) P-C4' energy: -120.811 flat angles C4'-P-C4' energy: -148.591 flat angles P-C4'-P energy: -105.420 tors. eta vs tors. theta energy: -205.829 Dist. restrs. and SS energy: 14.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -2371.922312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.922312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.352487 (E_RNA) where: Base-Base interactions energy: -1695.094 where: short stacking energy: -715.817 Base-Backbone interact. energy: -1.758 local terms energy: -684.500496 where: bonds (distance) C4'-P energy: -102.589 bonds (distance) P-C4' energy: -130.376 flat angles C4'-P-C4' energy: -142.933 flat angles P-C4'-P energy: -103.159 tors. eta vs tors. theta energy: -205.443 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: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -2246.666111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.666111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.627489 (E_RNA) where: Base-Base interactions energy: -1608.715 where: short stacking energy: -658.736 Base-Backbone interact. energy: -5.572 local terms energy: -645.339689 where: bonds (distance) C4'-P energy: -115.384 bonds (distance) P-C4' energy: -128.028 flat angles C4'-P-C4' energy: -138.754 flat angles P-C4'-P energy: -78.595 tors. eta vs tors. theta energy: -184.579 Dist. restrs. and SS energy: 12.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -2213.641713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.641713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.657742 (E_RNA) where: Base-Base interactions energy: -1587.211 where: short stacking energy: -648.341 Base-Backbone interact. energy: 1.196 local terms energy: -630.643350 where: bonds (distance) C4'-P energy: -112.625 bonds (distance) P-C4' energy: -104.269 flat angles C4'-P-C4' energy: -134.653 flat angles P-C4'-P energy: -98.145 tors. eta vs tors. theta energy: -180.951 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -2056.900361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.900361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.268616 (E_RNA) where: Base-Base interactions energy: -1494.530 where: short stacking energy: -624.300 Base-Backbone interact. energy: -0.385 local terms energy: -569.353431 where: bonds (distance) C4'-P energy: -89.203 bonds (distance) P-C4' energy: -119.855 flat angles C4'-P-C4' energy: -121.772 flat angles P-C4'-P energy: -75.147 tors. eta vs tors. theta energy: -163.376 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2745.841910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.841910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.694238 (E_RNA) where: Base-Base interactions energy: -1935.821 where: short stacking energy: -821.627 Base-Backbone interact. energy: -1.827 local terms energy: -818.045982 where: bonds (distance) C4'-P energy: -136.841 bonds (distance) P-C4' energy: -152.887 flat angles C4'-P-C4' energy: -171.734 flat angles P-C4'-P energy: -119.473 tors. eta vs tors. theta energy: -237.110 Dist. restrs. and SS energy: 9.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2716.026917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.026917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.167302 (E_RNA) where: Base-Base interactions energy: -1917.907 where: short stacking energy: -808.591 Base-Backbone interact. energy: -2.036 local terms energy: -800.224737 where: bonds (distance) C4'-P energy: -139.748 bonds (distance) P-C4' energy: -135.597 flat angles C4'-P-C4' energy: -177.002 flat angles P-C4'-P energy: -109.112 tors. eta vs tors. theta energy: -238.765 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2658.116995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.116995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.914462 (E_RNA) where: Base-Base interactions energy: -1885.558 where: short stacking energy: -788.797 Base-Backbone interact. energy: -1.767 local terms energy: -773.588930 where: bonds (distance) C4'-P energy: -138.366 bonds (distance) P-C4' energy: -146.860 flat angles C4'-P-C4' energy: -162.007 flat angles P-C4'-P energy: -97.898 tors. eta vs tors. theta energy: -228.457 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2610.070801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.070801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.646380 (E_RNA) where: Base-Base interactions energy: -1854.399 where: short stacking energy: -783.700 Base-Backbone interact. energy: -1.562 local terms energy: -761.685797 where: bonds (distance) C4'-P energy: -135.345 bonds (distance) P-C4' energy: -130.181 flat angles C4'-P-C4' energy: -157.521 flat angles P-C4'-P energy: -113.494 tors. eta vs tors. theta energy: -225.145 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: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -2512.808266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.808266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.789946 (E_RNA) where: Base-Base interactions energy: -1809.811 where: short stacking energy: -738.295 Base-Backbone interact. energy: -4.855 local terms energy: -703.123979 where: bonds (distance) C4'-P energy: -122.696 bonds (distance) P-C4' energy: -138.864 flat angles C4'-P-C4' energy: -145.643 flat angles P-C4'-P energy: -88.964 tors. eta vs tors. theta energy: -206.956 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -2441.863036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.863036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.145857 (E_RNA) where: Base-Base interactions energy: -1745.800 where: short stacking energy: -746.231 Base-Backbone interact. energy: 0.291 local terms energy: -705.636836 where: bonds (distance) C4'-P energy: -123.408 bonds (distance) P-C4' energy: -128.253 flat angles C4'-P-C4' energy: -145.276 flat angles P-C4'-P energy: -84.541 tors. eta vs tors. theta energy: -224.159 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -2348.862283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.862283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.205494 (E_RNA) where: Base-Base interactions energy: -1662.569 where: short stacking energy: -689.289 Base-Backbone interact. energy: -2.397 local terms energy: -692.240139 where: bonds (distance) C4'-P energy: -122.857 bonds (distance) P-C4' energy: -132.204 flat angles C4'-P-C4' energy: -153.635 flat angles P-C4'-P energy: -79.603 tors. eta vs tors. theta energy: -203.941 Dist. restrs. and SS energy: 8.343 (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: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -2248.105530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.105530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.684264 (E_RNA) where: Base-Base interactions energy: -1642.206 where: short stacking energy: -675.980 Base-Backbone interact. energy: 6.459 local terms energy: -624.937512 where: bonds (distance) C4'-P energy: -98.051 bonds (distance) P-C4' energy: -103.288 flat angles C4'-P-C4' energy: -146.051 flat angles P-C4'-P energy: -94.508 tors. eta vs tors. theta energy: -183.039 Dist. restrs. and SS energy: 12.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -2212.388494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.388494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.581088 (E_RNA) where: Base-Base interactions energy: -1586.154 where: short stacking energy: -655.249 Base-Backbone interact. energy: 6.277 local terms energy: -634.704109 where: bonds (distance) C4'-P energy: -102.464 bonds (distance) P-C4' energy: -115.822 flat angles C4'-P-C4' energy: -131.478 flat angles P-C4'-P energy: -89.127 tors. eta vs tors. theta energy: -195.813 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -2012.807247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.807247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.190280 (E_RNA) where: Base-Base interactions energy: -1432.981 where: short stacking energy: -577.682 Base-Backbone interact. energy: 0.030 local terms energy: -592.239671 where: bonds (distance) C4'-P energy: -116.154 bonds (distance) P-C4' energy: -102.141 flat angles C4'-P-C4' energy: -133.334 flat angles P-C4'-P energy: -80.163 tors. eta vs tors. theta energy: -160.448 Dist. restrs. and SS energy: 12.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2740.916336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.916336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.155375 (E_RNA) where: Base-Base interactions energy: -1957.632 where: short stacking energy: -824.014 Base-Backbone interact. energy: -2.169 local terms energy: -790.353617 where: bonds (distance) C4'-P energy: -130.657 bonds (distance) P-C4' energy: -140.381 flat angles C4'-P-C4' energy: -165.836 flat angles P-C4'-P energy: -120.050 tors. eta vs tors. theta energy: -233.430 Dist. restrs. and SS energy: 9.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2728.282119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.282119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.744045 (E_RNA) where: Base-Base interactions energy: -1936.625 where: short stacking energy: -816.232 Base-Backbone interact. energy: 0.740 local terms energy: -795.858683 where: bonds (distance) C4'-P energy: -137.085 bonds (distance) P-C4' energy: -127.859 flat angles C4'-P-C4' energy: -165.526 flat angles P-C4'-P energy: -118.975 tors. eta vs tors. theta energy: -246.413 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2667.298349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.298349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.892643 (E_RNA) where: Base-Base interactions energy: -1895.592 where: short stacking energy: -811.116 Base-Backbone interact. energy: -4.650 local terms energy: -771.650526 where: bonds (distance) C4'-P energy: -137.194 bonds (distance) P-C4' energy: -126.892 flat angles C4'-P-C4' energy: -155.613 flat angles P-C4'-P energy: -108.595 tors. eta vs tors. theta energy: -243.355 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2584.459955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.459955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.470168 (E_RNA) where: Base-Base interactions energy: -1844.329 where: short stacking energy: -772.488 Base-Backbone interact. energy: -1.096 local terms energy: -748.045443 where: bonds (distance) C4'-P energy: -127.357 bonds (distance) P-C4' energy: -129.476 flat angles C4'-P-C4' energy: -149.887 flat angles P-C4'-P energy: -106.904 tors. eta vs tors. theta energy: -234.422 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -2556.773252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.773252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.152071 (E_RNA) where: Base-Base interactions energy: -1834.010 where: short stacking energy: -772.275 Base-Backbone interact. energy: -0.433 local terms energy: -730.708654 where: bonds (distance) C4'-P energy: -118.969 bonds (distance) P-C4' energy: -130.199 flat angles C4'-P-C4' energy: -159.981 flat angles P-C4'-P energy: -92.992 tors. eta vs tors. theta energy: -228.568 Dist. restrs. and SS energy: 8.379 (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: 174 Temperature: 1.150000 Total energy: -2460.709921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.709921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.489496 (E_RNA) where: Base-Base interactions energy: -1768.492 where: short stacking energy: -720.741 Base-Backbone interact. energy: -5.393 local terms energy: -695.605429 where: bonds (distance) C4'-P energy: -132.100 bonds (distance) P-C4' energy: -118.901 flat angles C4'-P-C4' energy: -136.918 flat angles P-C4'-P energy: -92.119 tors. eta vs tors. theta energy: -215.567 Dist. restrs. and SS energy: 8.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -2301.302089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.302089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.906001 (E_RNA) where: Base-Base interactions energy: -1636.447 where: short stacking energy: -681.887 Base-Backbone interact. energy: 1.643 local terms energy: -678.101971 where: bonds (distance) C4'-P energy: -108.580 bonds (distance) P-C4' energy: -130.031 flat angles C4'-P-C4' energy: -134.119 flat angles P-C4'-P energy: -101.217 tors. eta vs tors. theta energy: -204.156 Dist. restrs. and SS energy: 11.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -2233.857994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.857994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.470386 (E_RNA) where: Base-Base interactions energy: -1615.336 where: short stacking energy: -689.208 Base-Backbone interact. energy: -1.325 local terms energy: -629.808741 where: bonds (distance) C4'-P energy: -97.421 bonds (distance) P-C4' energy: -121.835 flat angles C4'-P-C4' energy: -146.529 flat angles P-C4'-P energy: -66.063 tors. eta vs tors. theta energy: -197.960 Dist. restrs. and SS energy: 12.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -2245.502357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.502357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.723201 (E_RNA) where: Base-Base interactions energy: -1622.250 where: short stacking energy: -674.082 Base-Backbone interact. energy: -2.524 local terms energy: -626.948854 where: bonds (distance) C4'-P energy: -113.359 bonds (distance) P-C4' energy: -114.793 flat angles C4'-P-C4' energy: -125.417 flat angles P-C4'-P energy: -84.547 tors. eta vs tors. theta energy: -188.833 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -2062.269882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.269882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.868140 (E_RNA) where: Base-Base interactions energy: -1512.442 where: short stacking energy: -621.740 Base-Backbone interact. energy: -3.344 local terms energy: -557.082222 where: bonds (distance) C4'-P energy: -95.719 bonds (distance) P-C4' energy: -96.338 flat angles C4'-P-C4' energy: -114.422 flat angles P-C4'-P energy: -79.662 tors. eta vs tors. theta energy: -170.941 Dist. restrs. and SS energy: 10.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2739.188988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.188988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.538611 (E_RNA) where: Base-Base interactions energy: -1968.768 where: short stacking energy: -836.922 Base-Backbone interact. energy: -2.779 local terms energy: -774.990975 where: bonds (distance) C4'-P energy: -131.789 bonds (distance) P-C4' energy: -138.442 flat angles C4'-P-C4' energy: -157.906 flat angles P-C4'-P energy: -104.603 tors. eta vs tors. theta energy: -242.251 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2733.293581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.293581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.239433 (E_RNA) where: Base-Base interactions energy: -1920.999 where: short stacking energy: -809.074 Base-Backbone interact. energy: -2.690 local terms energy: -813.551317 where: bonds (distance) C4'-P energy: -138.114 bonds (distance) P-C4' energy: -160.106 flat angles C4'-P-C4' energy: -164.332 flat angles P-C4'-P energy: -109.441 tors. eta vs tors. theta energy: -241.558 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2695.790884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.790884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.620759 (E_RNA) where: Base-Base interactions energy: -1929.939 where: short stacking energy: -807.419 Base-Backbone interact. energy: -2.253 local terms energy: -765.428708 where: bonds (distance) C4'-P energy: -119.276 bonds (distance) P-C4' energy: -141.290 flat angles C4'-P-C4' energy: -164.095 flat angles P-C4'-P energy: -105.490 tors. eta vs tors. theta energy: -235.278 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2617.521930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.521930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.944727 (E_RNA) where: Base-Base interactions energy: -1866.987 where: short stacking energy: -784.822 Base-Backbone interact. energy: 1.494 local terms energy: -760.452040 where: bonds (distance) C4'-P energy: -112.156 bonds (distance) P-C4' energy: -137.894 flat angles C4'-P-C4' energy: -172.360 flat angles P-C4'-P energy: -113.578 tors. eta vs tors. theta energy: -224.464 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -2548.881232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.881232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.684324 (E_RNA) where: Base-Base interactions energy: -1832.904 where: short stacking energy: -783.071 Base-Backbone interact. energy: 0.004 local terms energy: -722.783617 where: bonds (distance) C4'-P energy: -130.763 bonds (distance) P-C4' energy: -123.209 flat angles C4'-P-C4' energy: -136.884 flat angles P-C4'-P energy: -102.744 tors. eta vs tors. theta energy: -229.184 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -2468.681112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.681112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.692366 (E_RNA) where: Base-Base interactions energy: -1787.732 where: short stacking energy: -731.364 Base-Backbone interact. energy: 2.367 local terms energy: -688.327831 where: bonds (distance) C4'-P energy: -106.441 bonds (distance) P-C4' energy: -133.359 flat angles C4'-P-C4' energy: -143.551 flat angles P-C4'-P energy: -95.757 tors. eta vs tors. theta energy: -209.219 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -2351.510639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.510639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.962103 (E_RNA) where: Base-Base interactions energy: -1677.094 where: short stacking energy: -708.710 Base-Backbone interact. energy: -3.778 local terms energy: -681.089907 where: bonds (distance) C4'-P energy: -118.421 bonds (distance) P-C4' energy: -122.444 flat angles C4'-P-C4' energy: -146.505 flat angles P-C4'-P energy: -94.393 tors. eta vs tors. theta energy: -199.326 Dist. restrs. and SS energy: 10.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -2329.297900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.297900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.880801 (E_RNA) where: Base-Base interactions energy: -1668.815 where: short stacking energy: -700.676 Base-Backbone interact. energy: -0.078 local terms energy: -666.986975 where: bonds (distance) C4'-P energy: -112.308 bonds (distance) P-C4' energy: -98.235 flat angles C4'-P-C4' energy: -157.638 flat angles P-C4'-P energy: -86.441 tors. eta vs tors. theta energy: -212.366 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -2187.050560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.050560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.099917 (E_RNA) where: Base-Base interactions energy: -1592.132 where: short stacking energy: -643.629 Base-Backbone interact. energy: 0.328 local terms energy: -608.296139 where: bonds (distance) C4'-P energy: -84.767 bonds (distance) P-C4' energy: -118.648 flat angles C4'-P-C4' energy: -123.196 flat angles P-C4'-P energy: -98.735 tors. eta vs tors. theta energy: -182.951 Dist. restrs. and SS energy: 13.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -2063.244503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.244503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.218354 (E_RNA) where: Base-Base interactions energy: -1504.998 where: short stacking energy: -603.931 Base-Backbone interact. energy: 2.430 local terms energy: -567.650111 where: bonds (distance) C4'-P energy: -94.890 bonds (distance) P-C4' energy: -98.440 flat angles C4'-P-C4' energy: -124.971 flat angles P-C4'-P energy: -81.168 tors. eta vs tors. theta energy: -168.183 Dist. restrs. and SS energy: 6.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2755.801616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.801616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.751745 (E_RNA) where: Base-Base interactions energy: -1944.434 where: short stacking energy: -826.128 Base-Backbone interact. energy: -2.158 local terms energy: -815.159711 where: bonds (distance) C4'-P energy: -139.399 bonds (distance) P-C4' energy: -152.513 flat angles C4'-P-C4' energy: -170.008 flat angles P-C4'-P energy: -113.304 tors. eta vs tors. theta energy: -239.935 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2699.958434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.958434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.827369 (E_RNA) where: Base-Base interactions energy: -1922.608 where: short stacking energy: -821.912 Base-Backbone interact. energy: -0.312 local terms energy: -780.906996 where: bonds (distance) C4'-P energy: -125.403 bonds (distance) P-C4' energy: -142.645 flat angles C4'-P-C4' energy: -152.612 flat angles P-C4'-P energy: -112.862 tors. eta vs tors. theta energy: -247.386 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2669.857100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.857100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.899704 (E_RNA) where: Base-Base interactions energy: -1911.081 where: short stacking energy: -798.407 Base-Backbone interact. energy: -3.437 local terms energy: -757.381333 where: bonds (distance) C4'-P energy: -124.071 bonds (distance) P-C4' energy: -128.600 flat angles C4'-P-C4' energy: -155.210 flat angles P-C4'-P energy: -116.984 tors. eta vs tors. theta energy: -232.516 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2577.814722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.814722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.109817 (E_RNA) where: Base-Base interactions energy: -1833.522 where: short stacking energy: -771.351 Base-Backbone interact. energy: -1.523 local terms energy: -756.064481 where: bonds (distance) C4'-P energy: -147.181 bonds (distance) P-C4' energy: -109.341 flat angles C4'-P-C4' energy: -162.249 flat angles P-C4'-P energy: -109.694 tors. eta vs tors. theta energy: -227.599 Dist. restrs. and SS energy: 13.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -2503.587970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.587970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.661035 (E_RNA) where: Base-Base interactions energy: -1806.785 where: short stacking energy: -747.765 Base-Backbone interact. energy: -2.136 local terms energy: -703.739861 where: bonds (distance) C4'-P energy: -121.682 bonds (distance) P-C4' energy: -116.113 flat angles C4'-P-C4' energy: -157.203 flat angles P-C4'-P energy: -100.030 tors. eta vs tors. theta energy: -208.712 Dist. restrs. and SS energy: 9.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -2454.125649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.125649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.304849 (E_RNA) where: Base-Base interactions energy: -1765.508 where: short stacking energy: -707.122 Base-Backbone interact. energy: -1.085 local terms energy: -692.712193 where: bonds (distance) C4'-P energy: -123.871 bonds (distance) P-C4' energy: -120.693 flat angles C4'-P-C4' energy: -150.201 flat angles P-C4'-P energy: -87.999 tors. eta vs tors. theta energy: -209.948 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -2339.150295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.150295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.826803 (E_RNA) where: Base-Base interactions energy: -1659.097 where: short stacking energy: -703.551 Base-Backbone interact. energy: -2.642 local terms energy: -688.087661 where: bonds (distance) C4'-P energy: -102.673 bonds (distance) P-C4' energy: -125.455 flat angles C4'-P-C4' energy: -150.094 flat angles P-C4'-P energy: -108.648 tors. eta vs tors. theta energy: -201.218 Dist. restrs. and SS energy: 10.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -2318.001452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.001452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.985361 (E_RNA) where: Base-Base interactions energy: -1651.296 where: short stacking energy: -685.404 Base-Backbone interact. energy: -3.200 local terms energy: -669.488679 where: bonds (distance) C4'-P energy: -105.694 bonds (distance) P-C4' energy: -113.915 flat angles C4'-P-C4' energy: -149.942 flat angles P-C4'-P energy: -86.784 tors. eta vs tors. theta energy: -213.155 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -2175.099621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.099621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.209304 (E_RNA) where: Base-Base interactions energy: -1548.208 where: short stacking energy: -633.827 Base-Backbone interact. energy: 1.899 local terms energy: -640.899998 where: bonds (distance) C4'-P energy: -116.911 bonds (distance) P-C4' energy: -123.414 flat angles C4'-P-C4' energy: -128.152 flat angles P-C4'-P energy: -83.065 tors. eta vs tors. theta energy: -189.357 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -2075.552122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.552122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.979192 (E_RNA) where: Base-Base interactions energy: -1514.409 where: short stacking energy: -626.323 Base-Backbone interact. energy: 5.674 local terms energy: -578.244167 where: bonds (distance) C4'-P energy: -99.352 bonds (distance) P-C4' energy: -107.134 flat angles C4'-P-C4' energy: -122.663 flat angles P-C4'-P energy: -75.456 tors. eta vs tors. theta energy: -173.639 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: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2728.866337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.866337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.847463 (E_RNA) where: Base-Base interactions energy: -1939.097 where: short stacking energy: -819.700 Base-Backbone interact. energy: -1.236 local terms energy: -795.514593 where: bonds (distance) C4'-P energy: -141.483 bonds (distance) P-C4' energy: -149.760 flat angles C4'-P-C4' energy: -157.451 flat angles P-C4'-P energy: -111.671 tors. eta vs tors. theta energy: -235.150 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2699.230792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.230792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.274015 (E_RNA) where: Base-Base interactions energy: -1932.440 where: short stacking energy: -807.359 Base-Backbone interact. energy: 0.000 local terms energy: -770.834008 where: bonds (distance) C4'-P energy: -135.958 bonds (distance) P-C4' energy: -119.295 flat angles C4'-P-C4' energy: -160.362 flat angles P-C4'-P energy: -121.008 tors. eta vs tors. theta energy: -234.211 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: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2658.204784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.204784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.644137 (E_RNA) where: Base-Base interactions energy: -1911.970 where: short stacking energy: -799.082 Base-Backbone interact. energy: -2.238 local terms energy: -746.436918 where: bonds (distance) C4'-P energy: -129.373 bonds (distance) P-C4' energy: -105.066 flat angles C4'-P-C4' energy: -167.643 flat angles P-C4'-P energy: -101.489 tors. eta vs tors. theta energy: -242.865 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2614.304814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.304814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.998208 (E_RNA) where: Base-Base interactions energy: -1849.622 where: short stacking energy: -774.102 Base-Backbone interact. energy: -2.378 local terms energy: -771.998589 where: bonds (distance) C4'-P energy: -141.184 bonds (distance) P-C4' energy: -141.498 flat angles C4'-P-C4' energy: -154.398 flat angles P-C4'-P energy: -98.451 tors. eta vs tors. theta energy: -236.467 Dist. restrs. and SS energy: 9.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -2501.200823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.200823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.879176 (E_RNA) where: Base-Base interactions energy: -1781.764 where: short stacking energy: -762.506 Base-Backbone interact. energy: -1.181 local terms energy: -728.934492 where: bonds (distance) C4'-P energy: -131.736 bonds (distance) P-C4' energy: -125.939 flat angles C4'-P-C4' energy: -144.990 flat angles P-C4'-P energy: -95.509 tors. eta vs tors. theta energy: -230.761 Dist. restrs. and SS energy: 10.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -2489.204432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.204432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.706680 (E_RNA) where: Base-Base interactions energy: -1785.917 where: short stacking energy: -734.577 Base-Backbone interact. energy: -3.035 local terms energy: -704.754778 where: bonds (distance) C4'-P energy: -126.877 bonds (distance) P-C4' energy: -117.598 flat angles C4'-P-C4' energy: -146.854 flat angles P-C4'-P energy: -95.639 tors. eta vs tors. theta energy: -217.786 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: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -2344.097904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.097904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.554804 (E_RNA) where: Base-Base interactions energy: -1685.824 where: short stacking energy: -682.826 Base-Backbone interact. energy: -1.321 local terms energy: -666.409924 where: bonds (distance) C4'-P energy: -116.261 bonds (distance) P-C4' energy: -119.220 flat angles C4'-P-C4' energy: -130.259 flat angles P-C4'-P energy: -97.486 tors. eta vs tors. theta energy: -203.184 Dist. restrs. and SS energy: 9.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -2294.483124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.483124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.681908 (E_RNA) where: Base-Base interactions energy: -1649.421 where: short stacking energy: -675.640 Base-Backbone interact. energy: 1.280 local terms energy: -649.541236 where: bonds (distance) C4'-P energy: -125.919 bonds (distance) P-C4' energy: -108.985 flat angles C4'-P-C4' energy: -145.952 flat angles P-C4'-P energy: -74.993 tors. eta vs tors. theta energy: -193.691 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -2134.666525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.666525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.645544 (E_RNA) where: Base-Base interactions energy: -1545.583 where: short stacking energy: -660.312 Base-Backbone interact. energy: 2.637 local terms energy: -604.700293 where: bonds (distance) C4'-P energy: -109.276 bonds (distance) P-C4' energy: -120.562 flat angles C4'-P-C4' energy: -134.221 flat angles P-C4'-P energy: -56.139 tors. eta vs tors. theta energy: -184.501 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: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -2101.083704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.083704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.522661 (E_RNA) where: Base-Base interactions energy: -1530.835 where: short stacking energy: -611.693 Base-Backbone interact. energy: -1.934 local terms energy: -577.752896 where: bonds (distance) C4'-P energy: -89.081 bonds (distance) P-C4' energy: -102.082 flat angles C4'-P-C4' energy: -137.977 flat angles P-C4'-P energy: -73.404 tors. eta vs tors. theta energy: -175.209 Dist. restrs. and SS energy: 9.439 (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: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2765.581159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.581159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.015182 (E_RNA) where: Base-Base interactions energy: -1963.973 where: short stacking energy: -834.652 Base-Backbone interact. energy: -1.720 local terms energy: -808.321888 where: bonds (distance) C4'-P energy: -134.413 bonds (distance) P-C4' energy: -146.883 flat angles C4'-P-C4' energy: -166.492 flat angles P-C4'-P energy: -111.796 tors. eta vs tors. theta energy: -248.738 Dist. restrs. and SS energy: 8.434 (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: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2699.982715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.982715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.474182 (E_RNA) where: Base-Base interactions energy: -1930.544 where: short stacking energy: -798.430 Base-Backbone interact. energy: -3.618 local terms energy: -769.311992 where: bonds (distance) C4'-P energy: -130.620 bonds (distance) P-C4' energy: -142.571 flat angles C4'-P-C4' energy: -158.304 flat angles P-C4'-P energy: -101.845 tors. eta vs tors. theta energy: -235.971 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2663.826437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.826437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.110363 (E_RNA) where: Base-Base interactions energy: -1890.437 where: short stacking energy: -804.673 Base-Backbone interact. energy: -0.632 local terms energy: -776.042056 where: bonds (distance) C4'-P energy: -135.839 bonds (distance) P-C4' energy: -134.633 flat angles C4'-P-C4' energy: -167.340 flat angles P-C4'-P energy: -100.062 tors. eta vs tors. theta energy: -238.167 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2634.713060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.713060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.061584 (E_RNA) where: Base-Base interactions energy: -1859.569 where: short stacking energy: -783.251 Base-Backbone interact. energy: -1.454 local terms energy: -782.038548 where: bonds (distance) C4'-P energy: -133.358 bonds (distance) P-C4' energy: -133.009 flat angles C4'-P-C4' energy: -163.509 flat angles P-C4'-P energy: -110.055 tors. eta vs tors. theta energy: -242.107 Dist. restrs. and SS energy: 8.349 (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: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -2507.353152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.353152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.902541 (E_RNA) where: Base-Base interactions energy: -1797.855 where: short stacking energy: -750.801 Base-Backbone interact. energy: -3.032 local terms energy: -715.016190 where: bonds (distance) C4'-P energy: -115.902 bonds (distance) P-C4' energy: -123.816 flat angles C4'-P-C4' energy: -148.456 flat angles P-C4'-P energy: -107.478 tors. eta vs tors. theta energy: -219.364 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -2481.404110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.404110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.570145 (E_RNA) where: Base-Base interactions energy: -1781.519 where: short stacking energy: -761.992 Base-Backbone interact. energy: -0.656 local terms energy: -702.395056 where: bonds (distance) C4'-P energy: -123.905 bonds (distance) P-C4' energy: -113.434 flat angles C4'-P-C4' energy: -153.187 flat angles P-C4'-P energy: -92.868 tors. eta vs tors. theta energy: -219.001 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -2326.081847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.081847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.258681 (E_RNA) where: Base-Base interactions energy: -1674.039 where: short stacking energy: -722.824 Base-Backbone interact. energy: 5.818 local terms energy: -669.037476 where: bonds (distance) C4'-P energy: -111.296 bonds (distance) P-C4' energy: -111.776 flat angles C4'-P-C4' energy: -161.187 flat angles P-C4'-P energy: -85.568 tors. eta vs tors. theta energy: -199.210 Dist. restrs. and SS energy: 11.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -2351.258584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.258584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.477890 (E_RNA) where: Base-Base interactions energy: -1691.568 where: short stacking energy: -691.193 Base-Backbone interact. energy: 0.256 local terms energy: -665.166462 where: bonds (distance) C4'-P energy: -112.291 bonds (distance) P-C4' energy: -116.567 flat angles C4'-P-C4' energy: -144.284 flat angles P-C4'-P energy: -98.262 tors. eta vs tors. theta energy: -193.762 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -2144.743767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.743767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.036557 (E_RNA) where: Base-Base interactions energy: -1537.242 where: short stacking energy: -623.845 Base-Backbone interact. energy: -0.847 local terms energy: -617.947882 where: bonds (distance) C4'-P energy: -126.863 bonds (distance) P-C4' energy: -105.749 flat angles C4'-P-C4' energy: -136.633 flat angles P-C4'-P energy: -76.841 tors. eta vs tors. theta energy: -171.862 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: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -2133.861463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.861463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.127284 (E_RNA) where: Base-Base interactions energy: -1499.963 where: short stacking energy: -617.507 Base-Backbone interact. energy: -1.412 local terms energy: -649.752410 where: bonds (distance) C4'-P energy: -107.547 bonds (distance) P-C4' energy: -119.480 flat angles C4'-P-C4' energy: -140.470 flat angles P-C4'-P energy: -97.712 tors. eta vs tors. theta energy: -184.543 Dist. restrs. and SS energy: 17.266 (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: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2760.543651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.543651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.860714 (E_RNA) where: Base-Base interactions energy: -1955.892 where: short stacking energy: -844.260 Base-Backbone interact. energy: -1.333 local terms energy: -814.635505 where: bonds (distance) C4'-P energy: -138.743 bonds (distance) P-C4' energy: -146.330 flat angles C4'-P-C4' energy: -162.468 flat angles P-C4'-P energy: -121.039 tors. eta vs tors. theta energy: -246.056 Dist. restrs. and SS energy: 11.317 (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: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2744.895778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.895778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.363705 (E_RNA) where: Base-Base interactions energy: -1941.219 where: short stacking energy: -805.978 Base-Backbone interact. energy: -2.924 local terms energy: -804.220090 where: bonds (distance) C4'-P energy: -141.423 bonds (distance) P-C4' energy: -137.046 flat angles C4'-P-C4' energy: -161.089 flat angles P-C4'-P energy: -116.546 tors. eta vs tors. theta energy: -248.116 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2667.471302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.471302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.007585 (E_RNA) where: Base-Base interactions energy: -1904.237 where: short stacking energy: -776.271 Base-Backbone interact. energy: -1.701 local terms energy: -763.069962 where: bonds (distance) C4'-P energy: -125.177 bonds (distance) P-C4' energy: -130.825 flat angles C4'-P-C4' energy: -161.048 flat angles P-C4'-P energy: -112.138 tors. eta vs tors. theta energy: -233.882 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2604.495586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.495586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.021910 (E_RNA) where: Base-Base interactions energy: -1866.947 where: short stacking energy: -773.324 Base-Backbone interact. energy: 0.160 local terms energy: -745.234997 where: bonds (distance) C4'-P energy: -113.714 bonds (distance) P-C4' energy: -134.089 flat angles C4'-P-C4' energy: -160.143 flat angles P-C4'-P energy: -105.827 tors. eta vs tors. theta energy: -231.463 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -2523.254022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.254022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.112156 (E_RNA) where: Base-Base interactions energy: -1815.661 where: short stacking energy: -765.616 Base-Backbone interact. energy: -1.885 local terms energy: -713.565429 where: bonds (distance) C4'-P energy: -120.360 bonds (distance) P-C4' energy: -114.198 flat angles C4'-P-C4' energy: -165.839 flat angles P-C4'-P energy: -96.232 tors. eta vs tors. theta energy: -216.937 Dist. restrs. and SS energy: 7.858 (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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -2493.731145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.731145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.099229 (E_RNA) where: Base-Base interactions energy: -1794.030 where: short stacking energy: -755.541 Base-Backbone interact. energy: 1.412 local terms energy: -704.481021 where: bonds (distance) C4'-P energy: -108.586 bonds (distance) P-C4' energy: -135.930 flat angles C4'-P-C4' energy: -143.527 flat angles P-C4'-P energy: -91.764 tors. eta vs tors. theta energy: -224.675 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -2343.690242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.690242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.617800 (E_RNA) where: Base-Base interactions energy: -1671.956 where: short stacking energy: -711.181 Base-Backbone interact. energy: -0.366 local terms energy: -681.296216 where: bonds (distance) C4'-P energy: -131.238 bonds (distance) P-C4' energy: -129.315 flat angles C4'-P-C4' energy: -125.086 flat angles P-C4'-P energy: -88.343 tors. eta vs tors. theta energy: -207.313 Dist. restrs. and SS energy: 9.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -2346.232569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.232569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.043005 (E_RNA) where: Base-Base interactions energy: -1696.636 where: short stacking energy: -708.597 Base-Backbone interact. energy: -1.055 local terms energy: -653.351801 where: bonds (distance) C4'-P energy: -106.121 bonds (distance) P-C4' energy: -110.647 flat angles C4'-P-C4' energy: -144.855 flat angles P-C4'-P energy: -92.078 tors. eta vs tors. theta energy: -199.650 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -2208.835132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.835132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.096391 (E_RNA) where: Base-Base interactions energy: -1586.646 where: short stacking energy: -658.396 Base-Backbone interact. energy: -3.925 local terms energy: -631.524781 where: bonds (distance) C4'-P energy: -115.553 bonds (distance) P-C4' energy: -108.822 flat angles C4'-P-C4' energy: -140.789 flat angles P-C4'-P energy: -74.408 tors. eta vs tors. theta energy: -191.953 Dist. restrs. and SS energy: 13.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -2055.970238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.970238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.037430 (E_RNA) where: Base-Base interactions energy: -1495.107 where: short stacking energy: -603.560 Base-Backbone interact. energy: -0.815 local terms energy: -575.115822 where: bonds (distance) C4'-P energy: -117.774 bonds (distance) P-C4' energy: -98.791 flat angles C4'-P-C4' energy: -109.523 flat angles P-C4'-P energy: -74.259 tors. eta vs tors. theta energy: -174.769 Dist. restrs. and SS energy: 15.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2758.979636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.979636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.610281 (E_RNA) where: Base-Base interactions energy: -1956.521 where: short stacking energy: -827.656 Base-Backbone interact. energy: -2.301 local terms energy: -810.788222 where: bonds (distance) C4'-P energy: -133.757 bonds (distance) P-C4' energy: -140.623 flat angles C4'-P-C4' energy: -168.696 flat angles P-C4'-P energy: -121.763 tors. eta vs tors. theta energy: -245.950 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: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2727.147514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.147514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.977405 (E_RNA) where: Base-Base interactions energy: -1932.031 where: short stacking energy: -825.337 Base-Backbone interact. energy: -2.166 local terms energy: -795.779753 where: bonds (distance) C4'-P energy: -137.921 bonds (distance) P-C4' energy: -138.544 flat angles C4'-P-C4' energy: -172.342 flat angles P-C4'-P energy: -112.688 tors. eta vs tors. theta energy: -234.284 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2660.137180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.137180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.992898 (E_RNA) where: Base-Base interactions energy: -1917.052 where: short stacking energy: -796.069 Base-Backbone interact. energy: -3.178 local terms energy: -743.762625 where: bonds (distance) C4'-P energy: -105.144 bonds (distance) P-C4' energy: -139.948 flat angles C4'-P-C4' energy: -162.953 flat angles P-C4'-P energy: -97.669 tors. eta vs tors. theta energy: -238.048 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2592.003352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.003352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.970343 (E_RNA) where: Base-Base interactions energy: -1824.652 where: short stacking energy: -772.064 Base-Backbone interact. energy: -0.825 local terms energy: -774.493935 where: bonds (distance) C4'-P energy: -122.725 bonds (distance) P-C4' energy: -137.635 flat angles C4'-P-C4' energy: -164.691 flat angles P-C4'-P energy: -112.873 tors. eta vs tors. theta energy: -236.570 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -2533.385862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.385862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.862142 (E_RNA) where: Base-Base interactions energy: -1826.768 where: short stacking energy: -769.279 Base-Backbone interact. energy: -1.858 local terms energy: -715.235431 where: bonds (distance) C4'-P energy: -120.796 bonds (distance) P-C4' energy: -108.400 flat angles C4'-P-C4' energy: -156.881 flat angles P-C4'-P energy: -106.597 tors. eta vs tors. theta energy: -222.562 Dist. restrs. and SS energy: 10.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -2483.656617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.656617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.379924 (E_RNA) where: Base-Base interactions energy: -1789.519 where: short stacking energy: -765.402 Base-Backbone interact. energy: 0.725 local terms energy: -699.586588 where: bonds (distance) C4'-P energy: -124.569 bonds (distance) P-C4' energy: -120.391 flat angles C4'-P-C4' energy: -138.161 flat angles P-C4'-P energy: -92.188 tors. eta vs tors. theta energy: -224.278 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -2345.052463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.052463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.004480 (E_RNA) where: Base-Base interactions energy: -1710.052 where: short stacking energy: -697.487 Base-Backbone interact. energy: -1.276 local terms energy: -638.676622 where: bonds (distance) C4'-P energy: -128.080 bonds (distance) P-C4' energy: -89.005 flat angles C4'-P-C4' energy: -149.452 flat angles P-C4'-P energy: -77.474 tors. eta vs tors. theta energy: -194.665 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -2285.249366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.249366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.506134 (E_RNA) where: Base-Base interactions energy: -1667.364 where: short stacking energy: -687.247 Base-Backbone interact. energy: -0.794 local terms energy: -627.348720 where: bonds (distance) C4'-P energy: -108.248 bonds (distance) P-C4' energy: -98.677 flat angles C4'-P-C4' energy: -148.622 flat angles P-C4'-P energy: -70.473 tors. eta vs tors. theta energy: -201.328 Dist. restrs. and SS energy: 10.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -2163.543801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.543801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.742365 (E_RNA) where: Base-Base interactions energy: -1572.544 where: short stacking energy: -661.460 Base-Backbone interact. energy: 1.992 local terms energy: -610.190773 where: bonds (distance) C4'-P energy: -99.407 bonds (distance) P-C4' energy: -114.796 flat angles C4'-P-C4' energy: -131.022 flat angles P-C4'-P energy: -76.049 tors. eta vs tors. theta energy: -188.917 Dist. restrs. and SS energy: 17.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -2091.997353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.997353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.263644 (E_RNA) where: Base-Base interactions energy: -1516.810 where: short stacking energy: -642.388 Base-Backbone interact. energy: 3.320 local terms energy: -588.772820 where: bonds (distance) C4'-P energy: -107.402 bonds (distance) P-C4' energy: -109.130 flat angles C4'-P-C4' energy: -116.784 flat angles P-C4'-P energy: -77.909 tors. eta vs tors. theta energy: -177.549 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: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2744.290349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.290349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.936570 (E_RNA) where: Base-Base interactions energy: -1932.149 where: short stacking energy: -823.808 Base-Backbone interact. energy: -1.563 local terms energy: -822.224700 where: bonds (distance) C4'-P energy: -136.725 bonds (distance) P-C4' energy: -155.352 flat angles C4'-P-C4' energy: -168.908 flat angles P-C4'-P energy: -120.416 tors. eta vs tors. theta energy: -240.824 Dist. restrs. and SS energy: 11.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2722.957219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.957219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.050710 (E_RNA) where: Base-Base interactions energy: -1921.932 where: short stacking energy: -824.113 Base-Backbone interact. energy: -1.950 local terms energy: -801.168937 where: bonds (distance) C4'-P energy: -132.621 bonds (distance) P-C4' energy: -141.490 flat angles C4'-P-C4' energy: -163.508 flat angles P-C4'-P energy: -115.223 tors. eta vs tors. theta energy: -248.328 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2675.611986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.611986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.364712 (E_RNA) where: Base-Base interactions energy: -1901.915 where: short stacking energy: -811.749 Base-Backbone interact. energy: -2.108 local terms energy: -773.341326 where: bonds (distance) C4'-P energy: -138.015 bonds (distance) P-C4' energy: -137.822 flat angles C4'-P-C4' energy: -155.567 flat angles P-C4'-P energy: -106.505 tors. eta vs tors. theta energy: -235.431 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2589.263905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.263905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.783742 (E_RNA) where: Base-Base interactions energy: -1846.838 where: short stacking energy: -743.765 Base-Backbone interact. energy: 0.244 local terms energy: -752.190233 where: bonds (distance) C4'-P energy: -132.390 bonds (distance) P-C4' energy: -143.768 flat angles C4'-P-C4' energy: -148.795 flat angles P-C4'-P energy: -113.266 tors. eta vs tors. theta energy: -213.971 Dist. restrs. and SS energy: 9.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -2565.447813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.447813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.536260 (E_RNA) where: Base-Base interactions energy: -1833.605 where: short stacking energy: -776.286 Base-Backbone interact. energy: 1.529 local terms energy: -741.460944 where: bonds (distance) C4'-P energy: -130.223 bonds (distance) P-C4' energy: -116.449 flat angles C4'-P-C4' energy: -157.758 flat angles P-C4'-P energy: -104.502 tors. eta vs tors. theta energy: -232.528 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: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -2449.302182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.302182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.440097 (E_RNA) where: Base-Base interactions energy: -1757.367 where: short stacking energy: -736.794 Base-Backbone interact. energy: -2.511 local terms energy: -694.562400 where: bonds (distance) C4'-P energy: -112.757 bonds (distance) P-C4' energy: -112.407 flat angles C4'-P-C4' energy: -164.512 flat angles P-C4'-P energy: -97.994 tors. eta vs tors. theta energy: -206.892 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -2432.706817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.706817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.738063 (E_RNA) where: Base-Base interactions energy: -1737.104 where: short stacking energy: -736.744 Base-Backbone interact. energy: 0.783 local terms energy: -700.417601 where: bonds (distance) C4'-P energy: -116.202 bonds (distance) P-C4' energy: -127.739 flat angles C4'-P-C4' energy: -151.753 flat angles P-C4'-P energy: -84.443 tors. eta vs tors. theta energy: -220.282 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -2317.261214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.261214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.323845 (E_RNA) where: Base-Base interactions energy: -1675.737 where: short stacking energy: -725.719 Base-Backbone interact. energy: -0.970 local terms energy: -650.616933 where: bonds (distance) C4'-P energy: -100.241 bonds (distance) P-C4' energy: -107.525 flat angles C4'-P-C4' energy: -153.318 flat angles P-C4'-P energy: -89.518 tors. eta vs tors. theta energy: -200.015 Dist. restrs. and SS energy: 10.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -2151.473170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.473170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.959296 (E_RNA) where: Base-Base interactions energy: -1540.681 where: short stacking energy: -619.438 Base-Backbone interact. energy: 3.827 local terms energy: -633.104881 where: bonds (distance) C4'-P energy: -112.023 bonds (distance) P-C4' energy: -129.306 flat angles C4'-P-C4' energy: -134.665 flat angles P-C4'-P energy: -78.721 tors. eta vs tors. theta energy: -178.389 Dist. restrs. and SS energy: 18.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -2141.536789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.536789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.540620 (E_RNA) where: Base-Base interactions energy: -1534.215 where: short stacking energy: -657.766 Base-Backbone interact. energy: 1.988 local terms energy: -622.314385 where: bonds (distance) C4'-P energy: -114.139 bonds (distance) P-C4' energy: -123.999 flat angles C4'-P-C4' energy: -123.461 flat angles P-C4'-P energy: -84.780 tors. eta vs tors. theta energy: -175.936 Dist. restrs. and SS energy: 13.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2757.491617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.491617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.425364 (E_RNA) where: Base-Base interactions energy: -1975.300 where: short stacking energy: -838.211 Base-Backbone interact. energy: -3.511 local terms energy: -786.613513 where: bonds (distance) C4'-P energy: -128.923 bonds (distance) P-C4' energy: -122.931 flat angles C4'-P-C4' energy: -167.655 flat angles P-C4'-P energy: -125.602 tors. eta vs tors. theta energy: -241.503 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2717.177694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.177694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.065399 (E_RNA) where: Base-Base interactions energy: -1924.556 where: short stacking energy: -814.454 Base-Backbone interact. energy: -1.346 local terms energy: -795.163351 where: bonds (distance) C4'-P energy: -140.593 bonds (distance) P-C4' energy: -137.483 flat angles C4'-P-C4' energy: -166.345 flat angles P-C4'-P energy: -115.466 tors. eta vs tors. theta energy: -235.276 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2674.229791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.229791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.839050 (E_RNA) where: Base-Base interactions energy: -1901.890 where: short stacking energy: -802.957 Base-Backbone interact. energy: -1.790 local terms energy: -774.159952 where: bonds (distance) C4'-P energy: -141.946 bonds (distance) P-C4' energy: -123.941 flat angles C4'-P-C4' energy: -167.494 flat angles P-C4'-P energy: -105.264 tors. eta vs tors. theta energy: -235.515 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2568.811733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.811733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.205742 (E_RNA) where: Base-Base interactions energy: -1838.329 where: short stacking energy: -780.127 Base-Backbone interact. energy: -0.718 local terms energy: -738.159036 where: bonds (distance) C4'-P energy: -129.590 bonds (distance) P-C4' energy: -135.678 flat angles C4'-P-C4' energy: -145.592 flat angles P-C4'-P energy: -103.960 tors. eta vs tors. theta energy: -223.339 Dist. restrs. and SS energy: 8.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -2543.826345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.826345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.565968 (E_RNA) where: Base-Base interactions energy: -1798.220 where: short stacking energy: -745.706 Base-Backbone interact. energy: -2.104 local terms energy: -753.242491 where: bonds (distance) C4'-P energy: -133.248 bonds (distance) P-C4' energy: -134.059 flat angles C4'-P-C4' energy: -147.885 flat angles P-C4'-P energy: -102.787 tors. eta vs tors. theta energy: -235.264 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: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -2436.890156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.890156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.297233 (E_RNA) where: Base-Base interactions energy: -1774.561 where: short stacking energy: -744.298 Base-Backbone interact. energy: 7.429 local terms energy: -672.165643 where: bonds (distance) C4'-P energy: -124.356 bonds (distance) P-C4' energy: -116.130 flat angles C4'-P-C4' energy: -151.541 flat angles P-C4'-P energy: -78.815 tors. eta vs tors. theta energy: -201.325 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -2429.382639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.382639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.889469 (E_RNA) where: Base-Base interactions energy: -1764.506 where: short stacking energy: -709.413 Base-Backbone interact. energy: 2.500 local terms energy: -670.884408 where: bonds (distance) C4'-P energy: -95.821 bonds (distance) P-C4' energy: -117.000 flat angles C4'-P-C4' energy: -144.373 flat angles P-C4'-P energy: -106.476 tors. eta vs tors. theta energy: -207.214 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -2318.535856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.535856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.068442 (E_RNA) where: Base-Base interactions energy: -1679.219 where: short stacking energy: -717.714 Base-Backbone interact. energy: 2.898 local terms energy: -652.747471 where: bonds (distance) C4'-P energy: -90.495 bonds (distance) P-C4' energy: -116.255 flat angles C4'-P-C4' energy: -145.889 flat angles P-C4'-P energy: -87.467 tors. eta vs tors. theta energy: -212.642 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -2156.824943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.824943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.705039 (E_RNA) where: Base-Base interactions energy: -1551.543 where: short stacking energy: -657.341 Base-Backbone interact. energy: -1.137 local terms energy: -621.025053 where: bonds (distance) C4'-P energy: -89.066 bonds (distance) P-C4' energy: -125.528 flat angles C4'-P-C4' energy: -140.219 flat angles P-C4'-P energy: -80.370 tors. eta vs tors. theta energy: -185.843 Dist. restrs. and SS energy: 16.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -2121.850047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.850047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.425992 (E_RNA) where: Base-Base interactions energy: -1532.277 where: short stacking energy: -632.102 Base-Backbone interact. energy: -0.883 local terms energy: -596.265809 where: bonds (distance) C4'-P energy: -99.407 bonds (distance) P-C4' energy: -89.954 flat angles C4'-P-C4' energy: -152.998 flat angles P-C4'-P energy: -72.053 tors. eta vs tors. theta energy: -181.855 Dist. restrs. and SS energy: 7.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2751.543554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.543554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.908737 (E_RNA) where: Base-Base interactions energy: -1947.954 where: short stacking energy: -818.706 Base-Backbone interact. energy: -2.199 local terms energy: -808.755913 where: bonds (distance) C4'-P energy: -128.331 bonds (distance) P-C4' energy: -145.316 flat angles C4'-P-C4' energy: -169.075 flat angles P-C4'-P energy: -116.145 tors. eta vs tors. theta energy: -249.890 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2704.062789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.062789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.175255 (E_RNA) where: Base-Base interactions energy: -1926.439 where: short stacking energy: -819.686 Base-Backbone interact. energy: -0.442 local terms energy: -779.293525 where: bonds (distance) C4'-P energy: -128.693 bonds (distance) P-C4' energy: -136.227 flat angles C4'-P-C4' energy: -164.898 flat angles P-C4'-P energy: -110.015 tors. eta vs tors. theta energy: -239.462 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2656.951416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.951416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.390669 (E_RNA) where: Base-Base interactions energy: -1874.114 where: short stacking energy: -797.838 Base-Backbone interact. energy: -2.906 local terms energy: -786.370702 where: bonds (distance) C4'-P energy: -131.910 bonds (distance) P-C4' energy: -136.130 flat angles C4'-P-C4' energy: -161.187 flat angles P-C4'-P energy: -119.472 tors. eta vs tors. theta energy: -237.671 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: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2571.072822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.072822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.096673 (E_RNA) where: Base-Base interactions energy: -1826.797 where: short stacking energy: -799.017 Base-Backbone interact. energy: -2.587 local terms energy: -753.712290 where: bonds (distance) C4'-P energy: -122.349 bonds (distance) P-C4' energy: -150.637 flat angles C4'-P-C4' energy: -156.377 flat angles P-C4'-P energy: -92.021 tors. eta vs tors. theta energy: -232.327 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: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -2509.897597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.897597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.217855 (E_RNA) where: Base-Base interactions energy: -1786.302 where: short stacking energy: -741.373 Base-Backbone interact. energy: -2.703 local terms energy: -730.212920 where: bonds (distance) C4'-P energy: -141.747 bonds (distance) P-C4' energy: -133.223 flat angles C4'-P-C4' energy: -146.751 flat angles P-C4'-P energy: -97.995 tors. eta vs tors. theta energy: -210.498 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: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -2512.082012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.082012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.896321 (E_RNA) where: Base-Base interactions energy: -1780.729 where: short stacking energy: -731.045 Base-Backbone interact. energy: -2.338 local terms energy: -731.828879 where: bonds (distance) C4'-P energy: -127.809 bonds (distance) P-C4' energy: -129.340 flat angles C4'-P-C4' energy: -165.835 flat angles P-C4'-P energy: -84.723 tors. eta vs tors. theta energy: -224.122 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -2383.323586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.323586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.011355 (E_RNA) where: Base-Base interactions energy: -1691.335 where: short stacking energy: -687.527 Base-Backbone interact. energy: 1.017 local terms energy: -696.692826 where: bonds (distance) C4'-P energy: -122.505 bonds (distance) P-C4' energy: -137.458 flat angles C4'-P-C4' energy: -147.694 flat angles P-C4'-P energy: -89.679 tors. eta vs tors. theta energy: -199.357 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -2321.471737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.471737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.179869 (E_RNA) where: Base-Base interactions energy: -1665.291 where: short stacking energy: -705.144 Base-Backbone interact. energy: 0.747 local terms energy: -668.636157 where: bonds (distance) C4'-P energy: -117.987 bonds (distance) P-C4' energy: -130.824 flat angles C4'-P-C4' energy: -135.556 flat angles P-C4'-P energy: -79.614 tors. eta vs tors. theta energy: -204.655 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: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -2189.338023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.338023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.438280 (E_RNA) where: Base-Base interactions energy: -1564.568 where: short stacking energy: -638.232 Base-Backbone interact. energy: -3.124 local terms energy: -639.746168 where: bonds (distance) C4'-P energy: -90.356 bonds (distance) P-C4' energy: -132.111 flat angles C4'-P-C4' energy: -140.696 flat angles P-C4'-P energy: -76.425 tors. eta vs tors. theta energy: -200.158 Dist. restrs. and SS energy: 18.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -2105.013401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.013401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.230530 (E_RNA) where: Base-Base interactions energy: -1518.995 where: short stacking energy: -644.616 Base-Backbone interact. energy: 6.757 local terms energy: -605.992618 where: bonds (distance) C4'-P energy: -94.243 bonds (distance) P-C4' energy: -104.048 flat angles C4'-P-C4' energy: -142.211 flat angles P-C4'-P energy: -77.229 tors. eta vs tors. theta energy: -188.261 Dist. restrs. and SS energy: 13.217 (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: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2790.466761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.466761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.175982 (E_RNA) where: Base-Base interactions energy: -1966.948 where: short stacking energy: -834.087 Base-Backbone interact. energy: -2.661 local terms energy: -822.567192 where: bonds (distance) C4'-P energy: -145.284 bonds (distance) P-C4' energy: -153.820 flat angles C4'-P-C4' energy: -174.710 flat angles P-C4'-P energy: -110.331 tors. eta vs tors. theta energy: -238.423 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2708.517563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.517563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.840442 (E_RNA) where: Base-Base interactions energy: -1920.091 where: short stacking energy: -810.068 Base-Backbone interact. energy: -0.362 local terms energy: -795.387266 where: bonds (distance) C4'-P energy: -133.066 bonds (distance) P-C4' energy: -156.004 flat angles C4'-P-C4' energy: -164.626 flat angles P-C4'-P energy: -101.470 tors. eta vs tors. theta energy: -240.222 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: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2660.905948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.905948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.465002 (E_RNA) where: Base-Base interactions energy: -1897.332 where: short stacking energy: -785.845 Base-Backbone interact. energy: -2.239 local terms energy: -766.894437 where: bonds (distance) C4'-P energy: -128.650 bonds (distance) P-C4' energy: -141.334 flat angles C4'-P-C4' energy: -159.881 flat angles P-C4'-P energy: -107.341 tors. eta vs tors. theta energy: -229.688 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2569.605320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.605320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.725306 (E_RNA) where: Base-Base interactions energy: -1810.973 where: short stacking energy: -771.600 Base-Backbone interact. energy: -2.029 local terms energy: -765.722641 where: bonds (distance) C4'-P energy: -132.298 bonds (distance) P-C4' energy: -137.150 flat angles C4'-P-C4' energy: -156.258 flat angles P-C4'-P energy: -110.332 tors. eta vs tors. theta energy: -229.685 Dist. restrs. and SS energy: 9.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -2511.655839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.655839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.469216 (E_RNA) where: Base-Base interactions energy: -1792.674 where: short stacking energy: -741.638 Base-Backbone interact. energy: 0.789 local terms energy: -724.584661 where: bonds (distance) C4'-P energy: -129.681 bonds (distance) P-C4' energy: -124.977 flat angles C4'-P-C4' energy: -165.335 flat angles P-C4'-P energy: -85.557 tors. eta vs tors. theta energy: -219.033 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -2518.066662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.066662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.589609 (E_RNA) where: Base-Base interactions energy: -1793.926 where: short stacking energy: -753.966 Base-Backbone interact. energy: -2.105 local terms energy: -731.559072 where: bonds (distance) C4'-P energy: -121.558 bonds (distance) P-C4' energy: -118.682 flat angles C4'-P-C4' energy: -160.368 flat angles P-C4'-P energy: -106.444 tors. eta vs tors. theta energy: -224.508 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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -2413.491822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.491822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.260393 (E_RNA) where: Base-Base interactions energy: -1742.500 where: short stacking energy: -728.836 Base-Backbone interact. energy: -4.551 local terms energy: -673.209478 where: bonds (distance) C4'-P energy: -105.049 bonds (distance) P-C4' energy: -127.571 flat angles C4'-P-C4' energy: -142.502 flat angles P-C4'-P energy: -81.194 tors. eta vs tors. theta energy: -216.894 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -2375.555905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.555905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.876439 (E_RNA) where: Base-Base interactions energy: -1711.694 where: short stacking energy: -710.255 Base-Backbone interact. energy: 0.911 local terms energy: -669.093210 where: bonds (distance) C4'-P energy: -119.285 bonds (distance) P-C4' energy: -119.123 flat angles C4'-P-C4' energy: -148.615 flat angles P-C4'-P energy: -77.355 tors. eta vs tors. theta energy: -204.715 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -2187.358323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.358323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.278354 (E_RNA) where: Base-Base interactions energy: -1541.540 where: short stacking energy: -627.675 Base-Backbone interact. energy: -1.783 local terms energy: -657.955228 where: bonds (distance) C4'-P energy: -132.609 bonds (distance) P-C4' energy: -108.190 flat angles C4'-P-C4' energy: -131.687 flat angles P-C4'-P energy: -94.647 tors. eta vs tors. theta energy: -190.823 Dist. restrs. and SS energy: 13.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -2139.239098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.239098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.091912 (E_RNA) where: Base-Base interactions energy: -1523.525 where: short stacking energy: -622.746 Base-Backbone interact. energy: -0.735 local terms energy: -624.831145 where: bonds (distance) C4'-P energy: -95.040 bonds (distance) P-C4' energy: -135.664 flat angles C4'-P-C4' energy: -143.588 flat angles P-C4'-P energy: -79.834 tors. eta vs tors. theta energy: -170.706 Dist. restrs. and SS energy: 9.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2748.196622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.196622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.220485 (E_RNA) where: Base-Base interactions energy: -1950.395 where: short stacking energy: -814.417 Base-Backbone interact. energy: -1.020 local terms energy: -798.805085 where: bonds (distance) C4'-P energy: -137.628 bonds (distance) P-C4' energy: -141.737 flat angles C4'-P-C4' energy: -168.203 flat angles P-C4'-P energy: -111.558 tors. eta vs tors. theta energy: -239.680 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2693.418602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.418602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.399605 (E_RNA) where: Base-Base interactions energy: -1893.697 where: short stacking energy: -816.545 Base-Backbone interact. energy: -1.223 local terms energy: -806.479380 where: bonds (distance) C4'-P energy: -137.251 bonds (distance) P-C4' energy: -139.395 flat angles C4'-P-C4' energy: -164.253 flat angles P-C4'-P energy: -113.817 tors. eta vs tors. theta energy: -251.763 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2680.216802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.216802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.602121 (E_RNA) where: Base-Base interactions energy: -1918.714 where: short stacking energy: -790.099 Base-Backbone interact. energy: -3.334 local terms energy: -762.554435 where: bonds (distance) C4'-P energy: -129.147 bonds (distance) P-C4' energy: -138.027 flat angles C4'-P-C4' energy: -148.303 flat angles P-C4'-P energy: -104.382 tors. eta vs tors. theta energy: -242.695 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: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2619.040521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.040521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.518913 (E_RNA) where: Base-Base interactions energy: -1873.328 where: short stacking energy: -799.713 Base-Backbone interact. energy: -0.149 local terms energy: -755.041974 where: bonds (distance) C4'-P energy: -122.437 bonds (distance) P-C4' energy: -129.751 flat angles C4'-P-C4' energy: -164.736 flat angles P-C4'-P energy: -102.600 tors. eta vs tors. theta energy: -235.518 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: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -2596.786786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.786786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.482077 (E_RNA) where: Base-Base interactions energy: -1833.294 where: short stacking energy: -786.154 Base-Backbone interact. energy: -0.299 local terms energy: -765.889632 where: bonds (distance) C4'-P energy: -124.168 bonds (distance) P-C4' energy: -142.276 flat angles C4'-P-C4' energy: -156.468 flat angles P-C4'-P energy: -108.261 tors. eta vs tors. theta energy: -234.718 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -2495.148352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.148352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.513635 (E_RNA) where: Base-Base interactions energy: -1796.036 where: short stacking energy: -762.079 Base-Backbone interact. energy: -0.795 local terms energy: -708.682957 where: bonds (distance) C4'-P energy: -133.343 bonds (distance) P-C4' energy: -115.742 flat angles C4'-P-C4' energy: -146.561 flat angles P-C4'-P energy: -92.739 tors. eta vs tors. theta energy: -220.298 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: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -2382.696719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.696719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.505060 (E_RNA) where: Base-Base interactions energy: -1724.631 where: short stacking energy: -722.847 Base-Backbone interact. energy: 2.943 local terms energy: -670.817286 where: bonds (distance) C4'-P energy: -116.346 bonds (distance) P-C4' energy: -124.828 flat angles C4'-P-C4' energy: -144.647 flat angles P-C4'-P energy: -73.506 tors. eta vs tors. theta energy: -211.491 Dist. restrs. and SS energy: 9.808 (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: 185 Temperature: 1.250000 Total energy: -2352.472645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.472645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.940223 (E_RNA) where: Base-Base interactions energy: -1706.409 where: short stacking energy: -700.929 Base-Backbone interact. energy: -2.276 local terms energy: -648.254534 where: bonds (distance) C4'-P energy: -109.335 bonds (distance) P-C4' energy: -102.718 flat angles C4'-P-C4' energy: -141.607 flat angles P-C4'-P energy: -95.365 tors. eta vs tors. theta energy: -199.229 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -2137.246810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.246810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.359469 (E_RNA) where: Base-Base interactions energy: -1566.105 where: short stacking energy: -640.995 Base-Backbone interact. energy: 1.923 local terms energy: -589.176659 where: bonds (distance) C4'-P energy: -114.276 bonds (distance) P-C4' energy: -96.015 flat angles C4'-P-C4' energy: -122.532 flat angles P-C4'-P energy: -80.842 tors. eta vs tors. theta energy: -175.511 Dist. restrs. and SS energy: 16.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -2081.166239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.166239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.135867 (E_RNA) where: Base-Base interactions energy: -1481.312 where: short stacking energy: -607.898 Base-Backbone interact. energy: -5.927 local terms energy: -605.896569 where: bonds (distance) C4'-P energy: -112.299 bonds (distance) P-C4' energy: -103.384 flat angles C4'-P-C4' energy: -127.031 flat angles P-C4'-P energy: -98.366 tors. eta vs tors. theta energy: -164.816 Dist. restrs. and SS energy: 11.970 (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: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2727.143937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.143937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.576468 (E_RNA) where: Base-Base interactions energy: -1947.084 where: short stacking energy: -809.759 Base-Backbone interact. energy: -1.924 local terms energy: -779.569289 where: bonds (distance) C4'-P energy: -135.588 bonds (distance) P-C4' energy: -132.385 flat angles C4'-P-C4' energy: -159.192 flat angles P-C4'-P energy: -117.298 tors. eta vs tors. theta energy: -235.106 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2699.408551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.408551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.436086 (E_RNA) where: Base-Base interactions energy: -1919.391 where: short stacking energy: -824.118 Base-Backbone interact. energy: -1.697 local terms energy: -786.348743 where: bonds (distance) C4'-P energy: -143.668 bonds (distance) P-C4' energy: -133.312 flat angles C4'-P-C4' energy: -159.233 flat angles P-C4'-P energy: -103.484 tors. eta vs tors. theta energy: -246.652 Dist. restrs. and SS energy: 8.028 (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: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2654.302557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.302557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.449998 (E_RNA) where: Base-Base interactions energy: -1891.214 where: short stacking energy: -791.524 Base-Backbone interact. energy: -2.041 local terms energy: -765.194813 where: bonds (distance) C4'-P energy: -128.576 bonds (distance) P-C4' energy: -135.158 flat angles C4'-P-C4' energy: -156.938 flat angles P-C4'-P energy: -113.041 tors. eta vs tors. theta energy: -231.483 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2592.699319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.699319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.561120 (E_RNA) where: Base-Base interactions energy: -1851.761 where: short stacking energy: -791.689 Base-Backbone interact. energy: -1.343 local terms energy: -747.456719 where: bonds (distance) C4'-P energy: -137.310 bonds (distance) P-C4' energy: -128.270 flat angles C4'-P-C4' energy: -155.258 flat angles P-C4'-P energy: -97.095 tors. eta vs tors. theta energy: -229.523 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -2573.775505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.775505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.534917 (E_RNA) where: Base-Base interactions energy: -1833.062 where: short stacking energy: -780.939 Base-Backbone interact. energy: -2.329 local terms energy: -741.143614 where: bonds (distance) C4'-P energy: -120.594 bonds (distance) P-C4' energy: -134.805 flat angles C4'-P-C4' energy: -154.990 flat angles P-C4'-P energy: -104.248 tors. eta vs tors. theta energy: -226.506 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -2438.939472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.939472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.130282 (E_RNA) where: Base-Base interactions energy: -1745.116 where: short stacking energy: -705.075 Base-Backbone interact. energy: -2.071 local terms energy: -703.943477 where: bonds (distance) C4'-P energy: -123.401 bonds (distance) P-C4' energy: -140.303 flat angles C4'-P-C4' energy: -144.992 flat angles P-C4'-P energy: -88.035 tors. eta vs tors. theta energy: -207.213 Dist. restrs. and SS energy: 12.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -2356.641224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.641224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.505363 (E_RNA) where: Base-Base interactions energy: -1694.294 where: short stacking energy: -708.473 Base-Backbone interact. energy: -0.279 local terms energy: -663.933225 where: bonds (distance) C4'-P energy: -115.577 bonds (distance) P-C4' energy: -122.934 flat angles C4'-P-C4' energy: -134.557 flat angles P-C4'-P energy: -92.157 tors. eta vs tors. theta energy: -198.708 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -2328.610809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.610809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.026288 (E_RNA) where: Base-Base interactions energy: -1671.572 where: short stacking energy: -694.772 Base-Backbone interact. energy: 0.150 local terms energy: -667.603790 where: bonds (distance) C4'-P energy: -111.994 bonds (distance) P-C4' energy: -122.772 flat angles C4'-P-C4' energy: -137.575 flat angles P-C4'-P energy: -94.986 tors. eta vs tors. theta energy: -200.277 Dist. restrs. and SS energy: 10.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -2132.440328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.440328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.684709 (E_RNA) where: Base-Base interactions energy: -1568.188 where: short stacking energy: -618.879 Base-Backbone interact. energy: -1.584 local terms energy: -572.912753 where: bonds (distance) C4'-P energy: -89.216 bonds (distance) P-C4' energy: -116.211 flat angles C4'-P-C4' energy: -129.102 flat angles P-C4'-P energy: -68.488 tors. eta vs tors. theta energy: -169.896 Dist. restrs. and SS energy: 10.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -2077.804934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.804934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.795402 (E_RNA) where: Base-Base interactions energy: -1505.057 where: short stacking energy: -612.466 Base-Backbone interact. energy: -3.549 local terms energy: -589.189885 where: bonds (distance) C4'-P energy: -104.202 bonds (distance) P-C4' energy: -108.984 flat angles C4'-P-C4' energy: -137.961 flat angles P-C4'-P energy: -73.401 tors. eta vs tors. theta energy: -164.641 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: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2773.133923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.133923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.656555 (E_RNA) where: Base-Base interactions energy: -1976.936 where: short stacking energy: -833.742 Base-Backbone interact. energy: -2.743 local terms energy: -794.977312 where: bonds (distance) C4'-P energy: -130.379 bonds (distance) P-C4' energy: -130.750 flat angles C4'-P-C4' energy: -169.593 flat angles P-C4'-P energy: -122.999 tors. eta vs tors. theta energy: -241.257 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2731.922724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.922724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.884196 (E_RNA) where: Base-Base interactions energy: -1936.525 where: short stacking energy: -848.669 Base-Backbone interact. energy: -1.638 local terms energy: -801.720627 where: bonds (distance) C4'-P energy: -147.394 bonds (distance) P-C4' energy: -130.901 flat angles C4'-P-C4' energy: -171.900 flat angles P-C4'-P energy: -111.296 tors. eta vs tors. theta energy: -240.229 Dist. restrs. and SS energy: 7.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2663.117225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.117225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.979866 (E_RNA) where: Base-Base interactions energy: -1884.718 where: short stacking energy: -811.066 Base-Backbone interact. energy: -1.352 local terms energy: -779.910018 where: bonds (distance) C4'-P energy: -132.880 bonds (distance) P-C4' energy: -145.907 flat angles C4'-P-C4' energy: -165.111 flat angles P-C4'-P energy: -106.902 tors. eta vs tors. theta energy: -229.110 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2600.664481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.664481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.778681 (E_RNA) where: Base-Base interactions energy: -1843.109 where: short stacking energy: -789.187 Base-Backbone interact. energy: -2.744 local terms energy: -762.925829 where: bonds (distance) C4'-P energy: -133.948 bonds (distance) P-C4' energy: -141.089 flat angles C4'-P-C4' energy: -158.117 flat angles P-C4'-P energy: -96.714 tors. eta vs tors. theta energy: -233.058 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -2590.178903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.178903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.873252 (E_RNA) where: Base-Base interactions energy: -1860.586 where: short stacking energy: -787.274 Base-Backbone interact. energy: -1.429 local terms energy: -730.858278 where: bonds (distance) C4'-P energy: -122.807 bonds (distance) P-C4' energy: -115.498 flat angles C4'-P-C4' energy: -151.340 flat angles P-C4'-P energy: -108.177 tors. eta vs tors. theta energy: -233.037 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -2436.144878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.144878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.318024 (E_RNA) where: Base-Base interactions energy: -1748.133 where: short stacking energy: -729.769 Base-Backbone interact. energy: -4.946 local terms energy: -692.239106 where: bonds (distance) C4'-P energy: -127.230 bonds (distance) P-C4' energy: -108.688 flat angles C4'-P-C4' energy: -150.977 flat angles P-C4'-P energy: -102.854 tors. eta vs tors. theta energy: -202.490 Dist. restrs. and SS energy: 9.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -2427.091268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.091268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.435498 (E_RNA) where: Base-Base interactions energy: -1735.774 where: short stacking energy: -718.780 Base-Backbone interact. energy: -1.502 local terms energy: -694.159937 where: bonds (distance) C4'-P energy: -113.005 bonds (distance) P-C4' energy: -123.758 flat angles C4'-P-C4' energy: -156.028 flat angles P-C4'-P energy: -98.791 tors. eta vs tors. theta energy: -202.579 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -2300.729656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.729656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.346604 (E_RNA) where: Base-Base interactions energy: -1666.981 where: short stacking energy: -669.492 Base-Backbone interact. energy: -2.167 local terms energy: -640.198469 where: bonds (distance) C4'-P energy: -114.358 bonds (distance) P-C4' energy: -98.402 flat angles C4'-P-C4' energy: -141.118 flat angles P-C4'-P energy: -90.948 tors. eta vs tors. theta energy: -195.373 Dist. restrs. and SS energy: 8.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -2078.076833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.076833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.297813 (E_RNA) where: Base-Base interactions energy: -1480.684 where: short stacking energy: -605.671 Base-Backbone interact. energy: -3.594 local terms energy: -609.018980 where: bonds (distance) C4'-P energy: -109.890 bonds (distance) P-C4' energy: -105.243 flat angles C4'-P-C4' energy: -131.191 flat angles P-C4'-P energy: -91.048 tors. eta vs tors. theta energy: -171.647 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: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -2127.879483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.879483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.549107 (E_RNA) where: Base-Base interactions energy: -1516.258 where: short stacking energy: -624.441 Base-Backbone interact. energy: -1.723 local terms energy: -619.567287 where: bonds (distance) C4'-P energy: -107.098 bonds (distance) P-C4' energy: -111.027 flat angles C4'-P-C4' energy: -133.205 flat angles P-C4'-P energy: -85.111 tors. eta vs tors. theta energy: -183.127 Dist. restrs. and SS energy: 9.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2783.710678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.710678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.891523 (E_RNA) where: Base-Base interactions energy: -1971.570 where: short stacking energy: -846.601 Base-Backbone interact. energy: -2.767 local terms energy: -811.554082 where: bonds (distance) C4'-P energy: -137.060 bonds (distance) P-C4' energy: -141.602 flat angles C4'-P-C4' energy: -164.748 flat angles P-C4'-P energy: -122.415 tors. eta vs tors. theta energy: -245.729 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2743.724091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.724091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.645790 (E_RNA) where: Base-Base interactions energy: -1969.753 where: short stacking energy: -827.668 Base-Backbone interact. energy: -2.317 local terms energy: -781.575887 where: bonds (distance) C4'-P energy: -138.297 bonds (distance) P-C4' energy: -124.079 flat angles C4'-P-C4' energy: -161.327 flat angles P-C4'-P energy: -113.232 tors. eta vs tors. theta energy: -244.641 Dist. restrs. and SS energy: 9.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2663.862717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.862717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.220759 (E_RNA) where: Base-Base interactions energy: -1899.650 where: short stacking energy: -787.028 Base-Backbone interact. energy: -2.038 local terms energy: -767.532745 where: bonds (distance) C4'-P energy: -121.554 bonds (distance) P-C4' energy: -135.135 flat angles C4'-P-C4' energy: -165.766 flat angles P-C4'-P energy: -110.096 tors. eta vs tors. theta energy: -234.981 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2587.204851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.204851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.025971 (E_RNA) where: Base-Base interactions energy: -1828.575 where: short stacking energy: -776.124 Base-Backbone interact. energy: -3.777 local terms energy: -762.673868 where: bonds (distance) C4'-P energy: -150.557 bonds (distance) P-C4' energy: -134.050 flat angles C4'-P-C4' energy: -151.987 flat angles P-C4'-P energy: -99.078 tors. eta vs tors. theta energy: -227.002 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2582.086152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.086152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.658996 (E_RNA) where: Base-Base interactions energy: -1840.872 where: short stacking energy: -773.683 Base-Backbone interact. energy: -1.765 local terms energy: -742.022629 where: bonds (distance) C4'-P energy: -123.763 bonds (distance) P-C4' energy: -138.152 flat angles C4'-P-C4' energy: -154.376 flat angles P-C4'-P energy: -100.320 tors. eta vs tors. theta energy: -225.412 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -2459.291502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.291502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.124354 (E_RNA) where: Base-Base interactions energy: -1742.338 where: short stacking energy: -738.223 Base-Backbone interact. energy: -2.179 local terms energy: -723.606581 where: bonds (distance) C4'-P energy: -122.928 bonds (distance) P-C4' energy: -116.489 flat angles C4'-P-C4' energy: -156.295 flat angles P-C4'-P energy: -110.842 tors. eta vs tors. theta energy: -217.053 Dist. restrs. and SS energy: 8.833 (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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -2411.985474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.985474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.652016 (E_RNA) where: Base-Base interactions energy: -1732.844 where: short stacking energy: -705.184 Base-Backbone interact. energy: -2.818 local terms energy: -678.990036 where: bonds (distance) C4'-P energy: -122.584 bonds (distance) P-C4' energy: -125.846 flat angles C4'-P-C4' energy: -132.934 flat angles P-C4'-P energy: -99.761 tors. eta vs tors. theta energy: -197.865 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -2299.547140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.547140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.082842 (E_RNA) where: Base-Base interactions energy: -1661.070 where: short stacking energy: -700.682 Base-Backbone interact. energy: -1.934 local terms energy: -647.079099 where: bonds (distance) C4'-P energy: -107.584 bonds (distance) P-C4' energy: -102.891 flat angles C4'-P-C4' energy: -145.537 flat angles P-C4'-P energy: -91.645 tors. eta vs tors. theta energy: -199.422 Dist. restrs. and SS energy: 10.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -2194.780263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.780263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.627604 (E_RNA) where: Base-Base interactions energy: -1571.248 where: short stacking energy: -641.167 Base-Backbone interact. energy: -6.334 local terms energy: -627.045202 where: bonds (distance) C4'-P energy: -108.438 bonds (distance) P-C4' energy: -111.109 flat angles C4'-P-C4' energy: -137.957 flat angles P-C4'-P energy: -78.507 tors. eta vs tors. theta energy: -191.034 Dist. restrs. and SS energy: 9.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -2095.442962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.442962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.679830 (E_RNA) where: Base-Base interactions energy: -1500.040 where: short stacking energy: -594.498 Base-Backbone interact. energy: -1.943 local terms energy: -605.696025 where: bonds (distance) C4'-P energy: -100.770 bonds (distance) P-C4' energy: -135.678 flat angles C4'-P-C4' energy: -118.885 flat angles P-C4'-P energy: -81.725 tors. eta vs tors. theta energy: -168.638 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: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2800.598659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.598659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.101289 (E_RNA) where: Base-Base interactions energy: -1982.792 where: short stacking energy: -854.501 Base-Backbone interact. energy: -3.954 local terms energy: -816.355148 where: bonds (distance) C4'-P energy: -129.046 bonds (distance) P-C4' energy: -142.081 flat angles C4'-P-C4' energy: -173.077 flat angles P-C4'-P energy: -120.405 tors. eta vs tors. theta energy: -251.746 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2714.789775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.789775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.399343 (E_RNA) where: Base-Base interactions energy: -1938.334 where: short stacking energy: -806.277 Base-Backbone interact. energy: -1.785 local terms energy: -782.280524 where: bonds (distance) C4'-P energy: -137.210 bonds (distance) P-C4' energy: -152.627 flat angles C4'-P-C4' energy: -158.515 flat angles P-C4'-P energy: -101.581 tors. eta vs tors. theta energy: -232.348 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2685.366310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.366310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.663567 (E_RNA) where: Base-Base interactions energy: -1883.050 where: short stacking energy: -786.594 Base-Backbone interact. energy: -2.384 local terms energy: -801.228730 where: bonds (distance) C4'-P energy: -141.226 bonds (distance) P-C4' energy: -142.749 flat angles C4'-P-C4' energy: -168.019 flat angles P-C4'-P energy: -119.237 tors. eta vs tors. theta energy: -229.998 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2617.972317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.972317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.381517 (E_RNA) where: Base-Base interactions energy: -1855.841 where: short stacking energy: -768.162 Base-Backbone interact. energy: -1.694 local terms energy: -762.846280 where: bonds (distance) C4'-P energy: -136.450 bonds (distance) P-C4' energy: -131.934 flat angles C4'-P-C4' energy: -162.571 flat angles P-C4'-P energy: -104.335 tors. eta vs tors. theta energy: -227.556 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -2521.444788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.444788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.317567 (E_RNA) where: Base-Base interactions energy: -1794.794 where: short stacking energy: -743.532 Base-Backbone interact. energy: -1.838 local terms energy: -736.685685 where: bonds (distance) C4'-P energy: -125.820 bonds (distance) P-C4' energy: -141.638 flat angles C4'-P-C4' energy: -148.155 flat angles P-C4'-P energy: -99.811 tors. eta vs tors. theta energy: -221.261 Dist. restrs. and SS energy: 11.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -2422.360860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.360860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.105200 (E_RNA) where: Base-Base interactions energy: -1770.778 where: short stacking energy: -748.897 Base-Backbone interact. energy: -0.119 local terms energy: -660.207449 where: bonds (distance) C4'-P energy: -90.464 bonds (distance) P-C4' energy: -91.071 flat angles C4'-P-C4' energy: -159.632 flat angles P-C4'-P energy: -102.972 tors. eta vs tors. theta energy: -216.068 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -2424.670187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.670187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.842150 (E_RNA) where: Base-Base interactions energy: -1767.650 where: short stacking energy: -723.100 Base-Backbone interact. energy: -1.074 local terms energy: -661.118531 where: bonds (distance) C4'-P energy: -113.880 bonds (distance) P-C4' energy: -102.354 flat angles C4'-P-C4' energy: -159.593 flat angles P-C4'-P energy: -89.483 tors. eta vs tors. theta energy: -195.808 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -2277.866009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.866009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.658437 (E_RNA) where: Base-Base interactions energy: -1645.203 where: short stacking energy: -696.138 Base-Backbone interact. energy: -1.383 local terms energy: -640.071765 where: bonds (distance) C4'-P energy: -88.271 bonds (distance) P-C4' energy: -125.843 flat angles C4'-P-C4' energy: -142.822 flat angles P-C4'-P energy: -87.361 tors. eta vs tors. theta energy: -195.775 Dist. restrs. and SS energy: 8.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -2185.999573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.999573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.870408 (E_RNA) where: Base-Base interactions energy: -1587.511 where: short stacking energy: -635.536 Base-Backbone interact. energy: 0.963 local terms energy: -610.322840 where: bonds (distance) C4'-P energy: -89.304 bonds (distance) P-C4' energy: -112.476 flat angles C4'-P-C4' energy: -137.845 flat angles P-C4'-P energy: -88.740 tors. eta vs tors. theta energy: -181.958 Dist. restrs. and SS energy: 10.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -2074.236926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.236926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.815888 (E_RNA) where: Base-Base interactions energy: -1512.889 where: short stacking energy: -602.251 Base-Backbone interact. energy: 1.225 local terms energy: -569.152517 where: bonds (distance) C4'-P energy: -106.129 bonds (distance) P-C4' energy: -102.877 flat angles C4'-P-C4' energy: -129.164 flat angles P-C4'-P energy: -71.350 tors. eta vs tors. theta energy: -159.632 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2775.706338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.706338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.644121 (E_RNA) where: Base-Base interactions energy: -1952.762 where: short stacking energy: -827.469 Base-Backbone interact. energy: 0.840 local terms energy: -825.722776 where: bonds (distance) C4'-P energy: -143.554 bonds (distance) P-C4' energy: -155.785 flat angles C4'-P-C4' energy: -163.035 flat angles P-C4'-P energy: -119.681 tors. eta vs tors. theta energy: -243.668 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2732.936829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.936829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.912976 (E_RNA) where: Base-Base interactions energy: -1956.685 where: short stacking energy: -826.706 Base-Backbone interact. energy: -1.807 local terms energy: -783.421652 where: bonds (distance) C4'-P energy: -130.025 bonds (distance) P-C4' energy: -129.336 flat angles C4'-P-C4' energy: -165.706 flat angles P-C4'-P energy: -106.728 tors. eta vs tors. theta energy: -251.627 Dist. restrs. and SS energy: 8.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2658.968680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.968680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.443255 (E_RNA) where: Base-Base interactions energy: -1904.892 where: short stacking energy: -786.683 Base-Backbone interact. energy: -0.785 local terms energy: -755.765991 where: bonds (distance) C4'-P energy: -131.891 bonds (distance) P-C4' energy: -140.407 flat angles C4'-P-C4' energy: -158.662 flat angles P-C4'-P energy: -95.503 tors. eta vs tors. theta energy: -229.303 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2622.697758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.697758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.250885 (E_RNA) where: Base-Base interactions energy: -1893.504 where: short stacking energy: -796.567 Base-Backbone interact. energy: -2.838 local terms energy: -729.908978 where: bonds (distance) C4'-P energy: -115.465 bonds (distance) P-C4' energy: -122.331 flat angles C4'-P-C4' energy: -159.406 flat angles P-C4'-P energy: -110.235 tors. eta vs tors. theta energy: -222.473 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -2516.772105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.772105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.822389 (E_RNA) where: Base-Base interactions energy: -1817.450 where: short stacking energy: -765.996 Base-Backbone interact. energy: -1.241 local terms energy: -708.131596 where: bonds (distance) C4'-P energy: -110.496 bonds (distance) P-C4' energy: -123.689 flat angles C4'-P-C4' energy: -148.114 flat angles P-C4'-P energy: -102.412 tors. eta vs tors. theta energy: -223.420 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: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -2417.652810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.652810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.331163 (E_RNA) where: Base-Base interactions energy: -1717.382 where: short stacking energy: -718.698 Base-Backbone interact. energy: -2.431 local terms energy: -706.518105 where: bonds (distance) C4'-P energy: -127.749 bonds (distance) P-C4' energy: -135.454 flat angles C4'-P-C4' energy: -144.855 flat angles P-C4'-P energy: -85.041 tors. eta vs tors. theta energy: -213.419 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -2435.978009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.978009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.032277 (E_RNA) where: Base-Base interactions energy: -1770.392 where: short stacking energy: -748.550 Base-Backbone interact. energy: -2.978 local terms energy: -665.662216 where: bonds (distance) C4'-P energy: -110.697 bonds (distance) P-C4' energy: -109.059 flat angles C4'-P-C4' energy: -151.823 flat angles P-C4'-P energy: -80.353 tors. eta vs tors. theta energy: -213.731 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -2270.362498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.362498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.356126 (E_RNA) where: Base-Base interactions energy: -1646.881 where: short stacking energy: -672.706 Base-Backbone interact. energy: -2.560 local terms energy: -630.914798 where: bonds (distance) C4'-P energy: -105.124 bonds (distance) P-C4' energy: -106.078 flat angles C4'-P-C4' energy: -138.404 flat angles P-C4'-P energy: -76.450 tors. eta vs tors. theta energy: -204.859 Dist. restrs. and SS energy: 9.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -2157.974629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.974629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.293339 (E_RNA) where: Base-Base interactions energy: -1562.251 where: short stacking energy: -637.751 Base-Backbone interact. energy: 3.394 local terms energy: -608.436398 where: bonds (distance) C4'-P energy: -119.748 bonds (distance) P-C4' energy: -101.038 flat angles C4'-P-C4' energy: -133.485 flat angles P-C4'-P energy: -77.454 tors. eta vs tors. theta energy: -176.710 Dist. restrs. and SS energy: 9.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -2086.475300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.475300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.627197 (E_RNA) where: Base-Base interactions energy: -1492.206 where: short stacking energy: -592.718 Base-Backbone interact. energy: 5.260 local terms energy: -608.680914 where: bonds (distance) C4'-P energy: -115.282 bonds (distance) P-C4' energy: -116.167 flat angles C4'-P-C4' energy: -127.503 flat angles P-C4'-P energy: -75.527 tors. eta vs tors. theta energy: -174.202 Dist. restrs. and SS energy: 9.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2777.706834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.706834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.048614 (E_RNA) where: Base-Base interactions energy: -1963.676 where: short stacking energy: -836.867 Base-Backbone interact. energy: -1.618 local terms energy: -814.754378 where: bonds (distance) C4'-P energy: -153.161 bonds (distance) P-C4' energy: -132.651 flat angles C4'-P-C4' energy: -165.756 flat angles P-C4'-P energy: -121.677 tors. eta vs tors. theta energy: -241.510 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2719.979529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.979529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.424415 (E_RNA) where: Base-Base interactions energy: -1921.787 where: short stacking energy: -827.086 Base-Backbone interact. energy: -2.478 local terms energy: -804.159449 where: bonds (distance) C4'-P energy: -129.333 bonds (distance) P-C4' energy: -138.562 flat angles C4'-P-C4' energy: -174.997 flat angles P-C4'-P energy: -118.004 tors. eta vs tors. theta energy: -243.263 Dist. restrs. and SS energy: 8.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2659.191596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.191596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.159057 (E_RNA) where: Base-Base interactions energy: -1913.002 where: short stacking energy: -812.858 Base-Backbone interact. energy: -1.916 local terms energy: -747.241249 where: bonds (distance) C4'-P energy: -118.308 bonds (distance) P-C4' energy: -139.504 flat angles C4'-P-C4' energy: -161.279 flat angles P-C4'-P energy: -101.946 tors. eta vs tors. theta energy: -226.203 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2593.244640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.244640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.622300 (E_RNA) where: Base-Base interactions energy: -1817.601 where: short stacking energy: -776.636 Base-Backbone interact. energy: -1.368 local terms energy: -782.653135 where: bonds (distance) C4'-P energy: -130.497 bonds (distance) P-C4' energy: -132.375 flat angles C4'-P-C4' energy: -165.963 flat angles P-C4'-P energy: -116.245 tors. eta vs tors. theta energy: -237.574 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -2535.409712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.409712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.108935 (E_RNA) where: Base-Base interactions energy: -1809.041 where: short stacking energy: -772.763 Base-Backbone interact. energy: -1.655 local terms energy: -727.413034 where: bonds (distance) C4'-P energy: -121.495 bonds (distance) P-C4' energy: -128.352 flat angles C4'-P-C4' energy: -152.250 flat angles P-C4'-P energy: -102.054 tors. eta vs tors. theta energy: -223.262 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -2474.602839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.602839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.984138 (E_RNA) where: Base-Base interactions energy: -1794.289 where: short stacking energy: -728.782 Base-Backbone interact. energy: 2.272 local terms energy: -685.967509 where: bonds (distance) C4'-P energy: -129.338 bonds (distance) P-C4' energy: -111.003 flat angles C4'-P-C4' energy: -140.391 flat angles P-C4'-P energy: -100.328 tors. eta vs tors. theta energy: -204.908 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -2365.922440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.922440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.099928 (E_RNA) where: Base-Base interactions energy: -1678.708 where: short stacking energy: -711.001 Base-Backbone interact. energy: -2.863 local terms energy: -692.528744 where: bonds (distance) C4'-P energy: -122.273 bonds (distance) P-C4' energy: -109.837 flat angles C4'-P-C4' energy: -159.286 flat angles P-C4'-P energy: -98.252 tors. eta vs tors. theta energy: -202.880 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: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -2322.149880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.149880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.518086 (E_RNA) where: Base-Base interactions energy: -1646.370 where: short stacking energy: -685.983 Base-Backbone interact. energy: -2.024 local terms energy: -686.124696 where: bonds (distance) C4'-P energy: -101.353 bonds (distance) P-C4' energy: -131.704 flat angles C4'-P-C4' energy: -159.690 flat angles P-C4'-P energy: -77.421 tors. eta vs tors. theta energy: -215.956 Dist. restrs. and SS energy: 12.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -2212.276960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.276960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.344864 (E_RNA) where: Base-Base interactions energy: -1609.816 where: short stacking energy: -657.087 Base-Backbone interact. energy: 3.061 local terms energy: -620.589313 where: bonds (distance) C4'-P energy: -119.587 bonds (distance) P-C4' energy: -107.281 flat angles C4'-P-C4' energy: -140.108 flat angles P-C4'-P energy: -75.370 tors. eta vs tors. theta energy: -178.243 Dist. restrs. and SS energy: 15.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -2056.993131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.993131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.596797 (E_RNA) where: Base-Base interactions energy: -1484.921 where: short stacking energy: -616.775 Base-Backbone interact. energy: 0.582 local terms energy: -583.257886 where: bonds (distance) C4'-P energy: -98.625 bonds (distance) P-C4' energy: -106.875 flat angles C4'-P-C4' energy: -134.070 flat angles P-C4'-P energy: -82.638 tors. eta vs tors. theta energy: -161.050 Dist. restrs. and SS energy: 10.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2770.838292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.838292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.182805 (E_RNA) where: Base-Base interactions energy: -1961.372 where: short stacking energy: -817.054 Base-Backbone interact. energy: -1.398 local terms energy: -810.413451 where: bonds (distance) C4'-P energy: -143.796 bonds (distance) P-C4' energy: -142.327 flat angles C4'-P-C4' energy: -170.454 flat angles P-C4'-P energy: -117.926 tors. eta vs tors. theta energy: -235.910 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2694.667867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.667867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.778611 (E_RNA) where: Base-Base interactions energy: -1895.275 where: short stacking energy: -792.887 Base-Backbone interact. energy: -1.967 local terms energy: -805.536261 where: bonds (distance) C4'-P energy: -133.385 bonds (distance) P-C4' energy: -150.015 flat angles C4'-P-C4' energy: -168.650 flat angles P-C4'-P energy: -124.024 tors. eta vs tors. theta energy: -229.463 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2649.149069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.149069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.589109 (E_RNA) where: Base-Base interactions energy: -1875.513 where: short stacking energy: -797.417 Base-Backbone interact. energy: -1.124 local terms energy: -777.952260 where: bonds (distance) C4'-P energy: -124.154 bonds (distance) P-C4' energy: -140.119 flat angles C4'-P-C4' energy: -167.343 flat angles P-C4'-P energy: -121.535 tors. eta vs tors. theta energy: -224.802 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: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2626.869706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.869706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.921722 (E_RNA) where: Base-Base interactions energy: -1857.657 where: short stacking energy: -799.362 Base-Backbone interact. energy: -3.327 local terms energy: -774.937779 where: bonds (distance) C4'-P energy: -121.538 bonds (distance) P-C4' energy: -141.730 flat angles C4'-P-C4' energy: -159.213 flat angles P-C4'-P energy: -116.125 tors. eta vs tors. theta energy: -236.331 Dist. restrs. and SS energy: 9.052 (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: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -2530.413722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.413722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.130006 (E_RNA) where: Base-Base interactions energy: -1794.771 where: short stacking energy: -743.418 Base-Backbone interact. energy: 2.155 local terms energy: -740.513740 where: bonds (distance) C4'-P energy: -133.505 bonds (distance) P-C4' energy: -127.872 flat angles C4'-P-C4' energy: -170.779 flat angles P-C4'-P energy: -95.941 tors. eta vs tors. theta energy: -212.417 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -2470.664829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.664829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.268558 (E_RNA) where: Base-Base interactions energy: -1803.968 where: short stacking energy: -741.443 Base-Backbone interact. energy: 1.618 local terms energy: -671.918164 where: bonds (distance) C4'-P energy: -100.139 bonds (distance) P-C4' energy: -117.090 flat angles C4'-P-C4' energy: -138.383 flat angles P-C4'-P energy: -106.900 tors. eta vs tors. theta energy: -209.406 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -2381.873036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.873036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.686405 (E_RNA) where: Base-Base interactions energy: -1707.463 where: short stacking energy: -726.539 Base-Backbone interact. energy: -2.422 local terms energy: -681.801386 where: bonds (distance) C4'-P energy: -113.841 bonds (distance) P-C4' energy: -111.710 flat angles C4'-P-C4' energy: -146.842 flat angles P-C4'-P energy: -95.262 tors. eta vs tors. theta energy: -214.146 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -2286.868956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.868956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.928565 (E_RNA) where: Base-Base interactions energy: -1632.009 where: short stacking energy: -702.463 Base-Backbone interact. energy: -3.127 local terms energy: -661.793207 where: bonds (distance) C4'-P energy: -103.681 bonds (distance) P-C4' energy: -128.050 flat angles C4'-P-C4' energy: -137.258 flat angles P-C4'-P energy: -89.728 tors. eta vs tors. theta energy: -203.075 Dist. restrs. and SS energy: 10.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -2210.090520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.090520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.982545 (E_RNA) where: Base-Base interactions energy: -1597.116 where: short stacking energy: -656.385 Base-Backbone interact. energy: -3.502 local terms energy: -615.364141 where: bonds (distance) C4'-P energy: -107.129 bonds (distance) P-C4' energy: -111.210 flat angles C4'-P-C4' energy: -141.136 flat angles P-C4'-P energy: -71.973 tors. eta vs tors. theta energy: -183.915 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -2093.475714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.475714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.424023 (E_RNA) where: Base-Base interactions energy: -1527.340 where: short stacking energy: -634.077 Base-Backbone interact. energy: 1.402 local terms energy: -581.486113 where: bonds (distance) C4'-P energy: -84.446 bonds (distance) P-C4' energy: -114.058 flat angles C4'-P-C4' energy: -135.247 flat angles P-C4'-P energy: -79.066 tors. eta vs tors. theta energy: -168.669 Dist. restrs. and SS energy: 13.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2807.154063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.154063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.912614 (E_RNA) where: Base-Base interactions energy: -1979.013 where: short stacking energy: -823.600 Base-Backbone interact. energy: -2.019 local terms energy: -827.880321 where: bonds (distance) C4'-P energy: -151.913 bonds (distance) P-C4' energy: -145.968 flat angles C4'-P-C4' energy: -165.330 flat angles P-C4'-P energy: -122.528 tors. eta vs tors. theta energy: -242.141 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2708.650786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.650786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.052881 (E_RNA) where: Base-Base interactions energy: -1922.603 where: short stacking energy: -815.079 Base-Backbone interact. energy: -2.084 local terms energy: -792.366290 where: bonds (distance) C4'-P energy: -133.217 bonds (distance) P-C4' energy: -139.442 flat angles C4'-P-C4' energy: -169.750 flat angles P-C4'-P energy: -105.658 tors. eta vs tors. theta energy: -244.299 Dist. restrs. and SS energy: 8.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2659.851744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.851744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.800531 (E_RNA) where: Base-Base interactions energy: -1903.910 where: short stacking energy: -781.998 Base-Backbone interact. energy: -2.264 local terms energy: -758.626424 where: bonds (distance) C4'-P energy: -135.892 bonds (distance) P-C4' energy: -135.162 flat angles C4'-P-C4' energy: -157.726 flat angles P-C4'-P energy: -105.475 tors. eta vs tors. theta energy: -224.370 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2604.726782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.726782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.966503 (E_RNA) where: Base-Base interactions energy: -1854.200 where: short stacking energy: -794.645 Base-Backbone interact. energy: -2.154 local terms energy: -756.613222 where: bonds (distance) C4'-P energy: -125.657 bonds (distance) P-C4' energy: -141.817 flat angles C4'-P-C4' energy: -161.358 flat angles P-C4'-P energy: -101.590 tors. eta vs tors. theta energy: -226.191 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -2486.486754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.486754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.959801 (E_RNA) where: Base-Base interactions energy: -1769.776 where: short stacking energy: -741.272 Base-Backbone interact. energy: -1.860 local terms energy: -717.324242 where: bonds (distance) C4'-P energy: -126.378 bonds (distance) P-C4' energy: -126.300 flat angles C4'-P-C4' energy: -155.760 flat angles P-C4'-P energy: -93.173 tors. eta vs tors. theta energy: -215.713 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -2475.275282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.275282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.305356 (E_RNA) where: Base-Base interactions energy: -1773.739 where: short stacking energy: -729.162 Base-Backbone interact. energy: -2.049 local terms energy: -703.518169 where: bonds (distance) C4'-P energy: -117.189 bonds (distance) P-C4' energy: -118.270 flat angles C4'-P-C4' energy: -155.792 flat angles P-C4'-P energy: -98.418 tors. eta vs tors. theta energy: -213.849 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -2392.633492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.633492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.289277 (E_RNA) where: Base-Base interactions energy: -1714.960 where: short stacking energy: -726.092 Base-Backbone interact. energy: 0.065 local terms energy: -689.394804 where: bonds (distance) C4'-P energy: -125.418 bonds (distance) P-C4' energy: -126.948 flat angles C4'-P-C4' energy: -134.258 flat angles P-C4'-P energy: -89.938 tors. eta vs tors. theta energy: -212.833 Dist. restrs. and SS energy: 11.656 (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: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -2291.682585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.682585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.353290 (E_RNA) where: Base-Base interactions energy: -1640.951 where: short stacking energy: -675.297 Base-Backbone interact. energy: -3.524 local terms energy: -655.878320 where: bonds (distance) C4'-P energy: -110.770 bonds (distance) P-C4' energy: -122.504 flat angles C4'-P-C4' energy: -146.023 flat angles P-C4'-P energy: -82.752 tors. eta vs tors. theta energy: -193.829 Dist. restrs. and SS energy: 8.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -2237.167185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.167185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.205321 (E_RNA) where: Base-Base interactions energy: -1612.343 where: short stacking energy: -650.620 Base-Backbone interact. energy: -1.748 local terms energy: -638.114028 where: bonds (distance) C4'-P energy: -112.308 bonds (distance) P-C4' energy: -110.438 flat angles C4'-P-C4' energy: -129.364 flat angles P-C4'-P energy: -93.712 tors. eta vs tors. theta energy: -192.291 Dist. restrs. and SS energy: 15.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -2089.604832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.604832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.840275 (E_RNA) where: Base-Base interactions energy: -1518.466 where: short stacking energy: -626.591 Base-Backbone interact. energy: -2.295 local terms energy: -579.079675 where: bonds (distance) C4'-P energy: -96.940 bonds (distance) P-C4' energy: -91.010 flat angles C4'-P-C4' energy: -137.349 flat angles P-C4'-P energy: -86.429 tors. eta vs tors. theta energy: -167.352 Dist. restrs. and SS energy: 10.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2794.670683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.670683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.039302 (E_RNA) where: Base-Base interactions energy: -1991.002 where: short stacking energy: -849.530 Base-Backbone interact. energy: -1.018 local terms energy: -806.018837 where: bonds (distance) C4'-P energy: -133.995 bonds (distance) P-C4' energy: -142.968 flat angles C4'-P-C4' energy: -174.771 flat angles P-C4'-P energy: -116.497 tors. eta vs tors. theta energy: -237.788 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2707.299662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.299662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.767614 (E_RNA) where: Base-Base interactions energy: -1909.355 where: short stacking energy: -808.931 Base-Backbone interact. energy: -1.601 local terms energy: -804.811563 where: bonds (distance) C4'-P energy: -142.967 bonds (distance) P-C4' energy: -146.460 flat angles C4'-P-C4' energy: -169.634 flat angles P-C4'-P energy: -101.580 tors. eta vs tors. theta energy: -244.172 Dist. restrs. and SS energy: 8.468 (S_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: 194 Temperature: 1.000000 Total energy: -2686.393299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.393299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.975571 (E_RNA) where: Base-Base interactions energy: -1909.449 where: short stacking energy: -807.076 Base-Backbone interact. energy: -2.290 local terms energy: -778.236438 where: bonds (distance) C4'-P energy: -145.132 bonds (distance) P-C4' energy: -134.482 flat angles C4'-P-C4' energy: -165.734 flat angles P-C4'-P energy: -94.301 tors. eta vs tors. theta energy: -238.587 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2583.938014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.938014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.182947 (E_RNA) where: Base-Base interactions energy: -1845.169 where: short stacking energy: -796.698 Base-Backbone interact. energy: -2.526 local terms energy: -743.488246 where: bonds (distance) C4'-P energy: -122.307 bonds (distance) P-C4' energy: -119.785 flat angles C4'-P-C4' energy: -165.871 flat angles P-C4'-P energy: -110.135 tors. eta vs tors. theta energy: -225.391 Dist. restrs. and SS energy: 7.245 (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: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -2571.157042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.157042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.376981 (E_RNA) where: Base-Base interactions energy: -1862.004 where: short stacking energy: -756.370 Base-Backbone interact. energy: -3.714 local terms energy: -707.658393 where: bonds (distance) C4'-P energy: -115.675 bonds (distance) P-C4' energy: -123.566 flat angles C4'-P-C4' energy: -157.970 flat angles P-C4'-P energy: -96.740 tors. eta vs tors. theta energy: -213.706 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -2505.322153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.322153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.017671 (E_RNA) where: Base-Base interactions energy: -1775.337 where: short stacking energy: -745.857 Base-Backbone interact. energy: -1.167 local terms energy: -735.514001 where: bonds (distance) C4'-P energy: -134.771 bonds (distance) P-C4' energy: -121.125 flat angles C4'-P-C4' energy: -156.200 flat angles P-C4'-P energy: -96.917 tors. eta vs tors. theta energy: -226.502 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -2412.574483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.574483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.194054 (E_RNA) where: Base-Base interactions energy: -1733.835 where: short stacking energy: -727.397 Base-Backbone interact. energy: -1.269 local terms energy: -686.090629 where: bonds (distance) C4'-P energy: -114.465 bonds (distance) P-C4' energy: -132.059 flat angles C4'-P-C4' energy: -140.808 flat angles P-C4'-P energy: -92.803 tors. eta vs tors. theta energy: -205.956 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -2284.190144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.190144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.539792 (E_RNA) where: Base-Base interactions energy: -1666.527 where: short stacking energy: -699.625 Base-Backbone interact. energy: 0.589 local terms energy: -626.602325 where: bonds (distance) C4'-P energy: -92.914 bonds (distance) P-C4' energy: -108.014 flat angles C4'-P-C4' energy: -138.273 flat angles P-C4'-P energy: -98.601 tors. eta vs tors. theta energy: -188.801 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -2285.400610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.400610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.769617 (E_RNA) where: Base-Base interactions energy: -1638.312 where: short stacking energy: -666.570 Base-Backbone interact. energy: -0.105 local terms energy: -658.353400 where: bonds (distance) C4'-P energy: -106.158 bonds (distance) P-C4' energy: -129.701 flat angles C4'-P-C4' energy: -152.452 flat angles P-C4'-P energy: -83.158 tors. eta vs tors. theta energy: -186.885 Dist. restrs. and SS energy: 11.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -2101.168765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.168765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.036677 (E_RNA) where: Base-Base interactions energy: -1523.239 where: short stacking energy: -644.480 Base-Backbone interact. energy: -0.114 local terms energy: -592.683253 where: bonds (distance) C4'-P energy: -107.318 bonds (distance) P-C4' energy: -105.019 flat angles C4'-P-C4' energy: -134.942 flat angles P-C4'-P energy: -61.657 tors. eta vs tors. theta energy: -183.747 Dist. restrs. and SS energy: 14.868 (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: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2782.603245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.603245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.555819 (E_RNA) where: Base-Base interactions energy: -1961.173 where: short stacking energy: -832.549 Base-Backbone interact. energy: -3.585 local terms energy: -819.797518 where: bonds (distance) C4'-P energy: -148.875 bonds (distance) P-C4' energy: -139.983 flat angles C4'-P-C4' energy: -174.647 flat angles P-C4'-P energy: -115.611 tors. eta vs tors. theta energy: -240.681 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2718.595602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.595602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.021449 (E_RNA) where: Base-Base interactions energy: -1930.313 where: short stacking energy: -803.035 Base-Backbone interact. energy: -4.391 local terms energy: -788.316811 where: bonds (distance) C4'-P energy: -141.243 bonds (distance) P-C4' energy: -142.259 flat angles C4'-P-C4' energy: -162.351 flat angles P-C4'-P energy: -111.915 tors. eta vs tors. theta energy: -230.549 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2689.951094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.951094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.556737 (E_RNA) where: Base-Base interactions energy: -1917.073 where: short stacking energy: -808.454 Base-Backbone interact. energy: -2.733 local terms energy: -779.750559 where: bonds (distance) C4'-P energy: -131.223 bonds (distance) P-C4' energy: -132.130 flat angles C4'-P-C4' energy: -155.531 flat angles P-C4'-P energy: -120.899 tors. eta vs tors. theta energy: -239.967 Dist. restrs. and SS energy: 9.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2599.481073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.481073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.913921 (E_RNA) where: Base-Base interactions energy: -1879.105 where: short stacking energy: -791.053 Base-Backbone interact. energy: -3.222 local terms energy: -723.586221 where: bonds (distance) C4'-P energy: -110.958 bonds (distance) P-C4' energy: -120.238 flat angles C4'-P-C4' energy: -158.632 flat angles P-C4'-P energy: -111.519 tors. eta vs tors. theta energy: -222.239 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -2532.826005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.826005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.750203 (E_RNA) where: Base-Base interactions energy: -1813.439 where: short stacking energy: -751.935 Base-Backbone interact. energy: -2.887 local terms energy: -723.424197 where: bonds (distance) C4'-P energy: -135.066 bonds (distance) P-C4' energy: -111.154 flat angles C4'-P-C4' energy: -153.955 flat angles P-C4'-P energy: -101.793 tors. eta vs tors. theta energy: -221.456 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -2487.483044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.483044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.083620 (E_RNA) where: Base-Base interactions energy: -1795.160 where: short stacking energy: -742.887 Base-Backbone interact. energy: -1.710 local terms energy: -694.213037 where: bonds (distance) C4'-P energy: -108.014 bonds (distance) P-C4' energy: -114.140 flat angles C4'-P-C4' energy: -154.777 flat angles P-C4'-P energy: -99.696 tors. eta vs tors. theta energy: -217.586 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -2438.298801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.298801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.244573 (E_RNA) where: Base-Base interactions energy: -1746.451 where: short stacking energy: -722.768 Base-Backbone interact. energy: -2.291 local terms energy: -698.502920 where: bonds (distance) C4'-P energy: -102.995 bonds (distance) P-C4' energy: -132.271 flat angles C4'-P-C4' energy: -148.616 flat angles P-C4'-P energy: -101.413 tors. eta vs tors. theta energy: -213.208 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: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -2225.299039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.299039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.014800 (E_RNA) where: Base-Base interactions energy: -1569.964 where: short stacking energy: -662.220 Base-Backbone interact. energy: 1.605 local terms energy: -665.655129 where: bonds (distance) C4'-P energy: -104.758 bonds (distance) P-C4' energy: -117.661 flat angles C4'-P-C4' energy: -156.857 flat angles P-C4'-P energy: -100.948 tors. eta vs tors. theta energy: -185.431 Dist. restrs. and SS energy: 8.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -2212.714459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.714459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.215064 (E_RNA) where: Base-Base interactions energy: -1587.987 where: short stacking energy: -642.018 Base-Backbone interact. energy: -3.405 local terms energy: -630.823103 where: bonds (distance) C4'-P energy: -117.823 bonds (distance) P-C4' energy: -133.886 flat angles C4'-P-C4' energy: -132.711 flat angles P-C4'-P energy: -72.982 tors. eta vs tors. theta energy: -173.421 Dist. restrs. and SS energy: 9.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -2114.970718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.970718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.746807 (E_RNA) where: Base-Base interactions energy: -1494.016 where: short stacking energy: -576.869 Base-Backbone interact. energy: -2.337 local terms energy: -625.394511 where: bonds (distance) C4'-P energy: -117.440 bonds (distance) P-C4' energy: -127.774 flat angles C4'-P-C4' energy: -119.330 flat angles P-C4'-P energy: -87.200 tors. eta vs tors. theta energy: -173.651 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: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2762.054519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.054519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.350078 (E_RNA) where: Base-Base interactions energy: -1956.568 where: short stacking energy: -811.505 Base-Backbone interact. energy: -1.682 local terms energy: -806.100232 where: bonds (distance) C4'-P energy: -139.395 bonds (distance) P-C4' energy: -149.015 flat angles C4'-P-C4' energy: -168.045 flat angles P-C4'-P energy: -106.344 tors. eta vs tors. theta energy: -243.301 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2745.766296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.766296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.973465 (E_RNA) where: Base-Base interactions energy: -1950.005 where: short stacking energy: -800.449 Base-Backbone interact. energy: -2.857 local terms energy: -796.112202 where: bonds (distance) C4'-P energy: -140.469 bonds (distance) P-C4' energy: -144.621 flat angles C4'-P-C4' energy: -167.290 flat angles P-C4'-P energy: -113.726 tors. eta vs tors. theta energy: -230.006 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: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2661.515694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.515694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.914681 (E_RNA) where: Base-Base interactions energy: -1925.714 where: short stacking energy: -800.184 Base-Backbone interact. energy: -3.593 local terms energy: -742.607529 where: bonds (distance) C4'-P energy: -123.388 bonds (distance) P-C4' energy: -123.511 flat angles C4'-P-C4' energy: -154.037 flat angles P-C4'-P energy: -97.684 tors. eta vs tors. theta energy: -243.987 Dist. restrs. and SS energy: 10.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2543.790745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.790745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.086271 (E_RNA) where: Base-Base interactions energy: -1827.603 where: short stacking energy: -756.206 Base-Backbone interact. energy: -2.252 local terms energy: -720.231734 where: bonds (distance) C4'-P energy: -119.801 bonds (distance) P-C4' energy: -121.706 flat angles C4'-P-C4' energy: -155.928 flat angles P-C4'-P energy: -107.628 tors. eta vs tors. theta energy: -215.169 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -2559.793594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.793594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.900128 (E_RNA) where: Base-Base interactions energy: -1830.996 where: short stacking energy: -786.696 Base-Backbone interact. energy: -3.348 local terms energy: -730.555865 where: bonds (distance) C4'-P energy: -127.540 bonds (distance) P-C4' energy: -121.519 flat angles C4'-P-C4' energy: -155.847 flat angles P-C4'-P energy: -94.978 tors. eta vs tors. theta energy: -230.671 Dist. restrs. and SS energy: 5.107 (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: 196 Temperature: 1.150000 Total energy: -2477.533916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.533916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.445683 (E_RNA) where: Base-Base interactions energy: -1789.723 where: short stacking energy: -756.482 Base-Backbone interact. energy: 0.545 local terms energy: -692.268058 where: bonds (distance) C4'-P energy: -121.412 bonds (distance) P-C4' energy: -113.415 flat angles C4'-P-C4' energy: -130.430 flat angles P-C4'-P energy: -102.384 tors. eta vs tors. theta energy: -224.628 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -2396.365133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.365133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.702741 (E_RNA) where: Base-Base interactions energy: -1705.471 where: short stacking energy: -732.100 Base-Backbone interact. energy: -1.687 local terms energy: -697.544447 where: bonds (distance) C4'-P energy: -112.544 bonds (distance) P-C4' energy: -128.286 flat angles C4'-P-C4' energy: -150.048 flat angles P-C4'-P energy: -78.819 tors. eta vs tors. theta energy: -227.847 Dist. restrs. and SS energy: 8.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -2241.660004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.660004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.884828 (E_RNA) where: Base-Base interactions energy: -1619.471 where: short stacking energy: -660.421 Base-Backbone interact. energy: -1.118 local terms energy: -632.296289 where: bonds (distance) C4'-P energy: -107.061 bonds (distance) P-C4' energy: -102.982 flat angles C4'-P-C4' energy: -142.800 flat angles P-C4'-P energy: -85.592 tors. eta vs tors. theta energy: -193.862 Dist. restrs. and SS energy: 11.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -2201.633161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.633161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.669169 (E_RNA) where: Base-Base interactions energy: -1570.124 where: short stacking energy: -657.462 Base-Backbone interact. energy: 1.256 local terms energy: -646.801179 where: bonds (distance) C4'-P energy: -130.870 bonds (distance) P-C4' energy: -115.537 flat angles C4'-P-C4' energy: -139.400 flat angles P-C4'-P energy: -83.423 tors. eta vs tors. theta energy: -177.572 Dist. restrs. and SS energy: 14.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -2129.172199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.172199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.316743 (E_RNA) where: Base-Base interactions energy: -1544.840 where: short stacking energy: -616.249 Base-Backbone interact. energy: -1.022 local terms energy: -590.454568 where: bonds (distance) C4'-P energy: -99.599 bonds (distance) P-C4' energy: -130.350 flat angles C4'-P-C4' energy: -130.980 flat angles P-C4'-P energy: -63.119 tors. eta vs tors. theta energy: -166.406 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: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2788.679055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.679055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.489641 (E_RNA) where: Base-Base interactions energy: -1986.253 where: short stacking energy: -837.168 Base-Backbone interact. energy: -0.465 local terms energy: -804.771539 where: bonds (distance) C4'-P energy: -139.432 bonds (distance) P-C4' energy: -141.315 flat angles C4'-P-C4' energy: -163.142 flat angles P-C4'-P energy: -115.319 tors. eta vs tors. theta energy: -245.564 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2722.015547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.015547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.314420 (E_RNA) where: Base-Base interactions energy: -1915.685 where: short stacking energy: -790.013 Base-Backbone interact. energy: -3.231 local terms energy: -805.398638 where: bonds (distance) C4'-P energy: -138.259 bonds (distance) P-C4' energy: -151.609 flat angles C4'-P-C4' energy: -171.207 flat angles P-C4'-P energy: -102.465 tors. eta vs tors. theta energy: -241.858 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2685.775982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.775982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.808567 (E_RNA) where: Base-Base interactions energy: -1918.060 where: short stacking energy: -783.805 Base-Backbone interact. energy: 0.174 local terms energy: -776.921663 where: bonds (distance) C4'-P energy: -126.792 bonds (distance) P-C4' energy: -137.027 flat angles C4'-P-C4' energy: -165.549 flat angles P-C4'-P energy: -115.145 tors. eta vs tors. theta energy: -232.408 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2617.685639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.685639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.530107 (E_RNA) where: Base-Base interactions energy: -1846.453 where: short stacking energy: -782.367 Base-Backbone interact. energy: -2.979 local terms energy: -776.097707 where: bonds (distance) C4'-P energy: -149.452 bonds (distance) P-C4' energy: -128.664 flat angles C4'-P-C4' energy: -159.366 flat angles P-C4'-P energy: -99.177 tors. eta vs tors. theta energy: -239.439 Dist. restrs. and SS energy: 7.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -2526.256126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.256126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.594026 (E_RNA) where: Base-Base interactions energy: -1829.119 where: short stacking energy: -752.642 Base-Backbone interact. energy: 0.513 local terms energy: -700.988433 where: bonds (distance) C4'-P energy: -108.845 bonds (distance) P-C4' energy: -134.354 flat angles C4'-P-C4' energy: -141.195 flat angles P-C4'-P energy: -96.690 tors. eta vs tors. theta energy: -219.905 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -2513.630812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.630812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.501578 (E_RNA) where: Base-Base interactions energy: -1803.034 where: short stacking energy: -745.437 Base-Backbone interact. energy: 1.097 local terms energy: -716.563874 where: bonds (distance) C4'-P energy: -122.920 bonds (distance) P-C4' energy: -119.817 flat angles C4'-P-C4' energy: -148.338 flat angles P-C4'-P energy: -102.520 tors. eta vs tors. theta energy: -222.969 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -2393.653088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.653088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.235821 (E_RNA) where: Base-Base interactions energy: -1707.421 where: short stacking energy: -706.001 Base-Backbone interact. energy: -1.532 local terms energy: -692.282562 where: bonds (distance) C4'-P energy: -110.148 bonds (distance) P-C4' energy: -123.022 flat angles C4'-P-C4' energy: -154.427 flat angles P-C4'-P energy: -96.674 tors. eta vs tors. theta energy: -208.011 Dist. restrs. and SS energy: 7.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -2249.569057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.569057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.965471 (E_RNA) where: Base-Base interactions energy: -1630.318 where: short stacking energy: -692.696 Base-Backbone interact. energy: -0.441 local terms energy: -626.206867 where: bonds (distance) C4'-P energy: -101.888 bonds (distance) P-C4' energy: -114.661 flat angles C4'-P-C4' energy: -130.621 flat angles P-C4'-P energy: -82.544 tors. eta vs tors. theta energy: -196.493 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -2228.492526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.492526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.915322 (E_RNA) where: Base-Base interactions energy: -1618.457 where: short stacking energy: -677.308 Base-Backbone interact. energy: -3.240 local terms energy: -616.217956 where: bonds (distance) C4'-P energy: -110.051 bonds (distance) P-C4' energy: -98.290 flat angles C4'-P-C4' energy: -140.608 flat angles P-C4'-P energy: -71.382 tors. eta vs tors. theta energy: -195.888 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -2141.275205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.275205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.705007 (E_RNA) where: Base-Base interactions energy: -1537.100 where: short stacking energy: -640.102 Base-Backbone interact. energy: -3.606 local terms energy: -605.998712 where: bonds (distance) C4'-P energy: -98.439 bonds (distance) P-C4' energy: -107.195 flat angles C4'-P-C4' energy: -131.642 flat angles P-C4'-P energy: -80.015 tors. eta vs tors. theta energy: -188.707 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2782.287702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.287702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.510107 (E_RNA) where: Base-Base interactions energy: -2000.589 where: short stacking energy: -839.223 Base-Backbone interact. energy: -2.036 local terms energy: -780.884287 where: bonds (distance) C4'-P energy: -144.871 bonds (distance) P-C4' energy: -127.990 flat angles C4'-P-C4' energy: -168.559 flat angles P-C4'-P energy: -101.723 tors. eta vs tors. theta energy: -237.741 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2701.119459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.119459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.816107 (E_RNA) where: Base-Base interactions energy: -1909.277 where: short stacking energy: -796.449 Base-Backbone interact. energy: 4.930 local terms energy: -798.468648 where: bonds (distance) C4'-P energy: -137.417 bonds (distance) P-C4' energy: -135.503 flat angles C4'-P-C4' energy: -180.588 flat angles P-C4'-P energy: -109.368 tors. eta vs tors. theta energy: -235.592 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2664.643603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.643603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.327242 (E_RNA) where: Base-Base interactions energy: -1901.708 where: short stacking energy: -778.280 Base-Backbone interact. energy: -1.457 local terms energy: -769.163083 where: bonds (distance) C4'-P energy: -136.360 bonds (distance) P-C4' energy: -135.265 flat angles C4'-P-C4' energy: -157.364 flat angles P-C4'-P energy: -107.266 tors. eta vs tors. theta energy: -232.909 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2600.605746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.605746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.662623 (E_RNA) where: Base-Base interactions energy: -1866.855 where: short stacking energy: -797.881 Base-Backbone interact. energy: -3.268 local terms energy: -737.539668 where: bonds (distance) C4'-P energy: -126.406 bonds (distance) P-C4' energy: -106.795 flat angles C4'-P-C4' energy: -155.761 flat angles P-C4'-P energy: -122.866 tors. eta vs tors. theta energy: -225.712 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -2534.777412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.777412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.765091 (E_RNA) where: Base-Base interactions energy: -1839.097 where: short stacking energy: -758.332 Base-Backbone interact. energy: -3.165 local terms energy: -697.503425 where: bonds (distance) C4'-P energy: -99.960 bonds (distance) P-C4' energy: -119.378 flat angles C4'-P-C4' energy: -150.882 flat angles P-C4'-P energy: -101.507 tors. eta vs tors. theta energy: -225.777 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -2466.077307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.077307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.799182 (E_RNA) where: Base-Base interactions energy: -1778.297 where: short stacking energy: -740.344 Base-Backbone interact. energy: -2.419 local terms energy: -688.083052 where: bonds (distance) C4'-P energy: -114.787 bonds (distance) P-C4' energy: -134.529 flat angles C4'-P-C4' energy: -145.243 flat angles P-C4'-P energy: -92.503 tors. eta vs tors. theta energy: -201.021 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -2372.418398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.418398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.238033 (E_RNA) where: Base-Base interactions energy: -1717.906 where: short stacking energy: -725.683 Base-Backbone interact. energy: -0.935 local terms energy: -663.397041 where: bonds (distance) C4'-P energy: -114.071 bonds (distance) P-C4' energy: -106.185 flat angles C4'-P-C4' energy: -146.393 flat angles P-C4'-P energy: -83.580 tors. eta vs tors. theta energy: -213.168 Dist. restrs. and SS energy: 9.820 (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: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -2297.879180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.879180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.641905 (E_RNA) where: Base-Base interactions energy: -1648.958 where: short stacking energy: -702.376 Base-Backbone interact. energy: -1.555 local terms energy: -656.128800 where: bonds (distance) C4'-P energy: -101.403 bonds (distance) P-C4' energy: -103.994 flat angles C4'-P-C4' energy: -146.586 flat angles P-C4'-P energy: -98.312 tors. eta vs tors. theta energy: -205.834 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -2211.317800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.317800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.176505 (E_RNA) where: Base-Base interactions energy: -1605.369 where: short stacking energy: -665.169 Base-Backbone interact. energy: -0.068 local terms energy: -614.739987 where: bonds (distance) C4'-P energy: -100.954 bonds (distance) P-C4' energy: -121.693 flat angles C4'-P-C4' energy: -131.877 flat angles P-C4'-P energy: -83.949 tors. eta vs tors. theta energy: -176.267 Dist. restrs. and SS energy: 8.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -2125.263421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.263421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.241799 (E_RNA) where: Base-Base interactions energy: -1548.345 where: short stacking energy: -630.005 Base-Backbone interact. energy: 0.019 local terms energy: -589.915513 where: bonds (distance) C4'-P energy: -99.968 bonds (distance) P-C4' energy: -116.448 flat angles C4'-P-C4' energy: -135.759 flat angles P-C4'-P energy: -73.042 tors. eta vs tors. theta energy: -164.700 Dist. restrs. and SS energy: 12.978 (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: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2781.669325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.669325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.942763 (E_RNA) where: Base-Base interactions energy: -1958.811 where: short stacking energy: -788.955 Base-Backbone interact. energy: -2.301 local terms energy: -823.830284 where: bonds (distance) C4'-P energy: -150.659 bonds (distance) P-C4' energy: -148.691 flat angles C4'-P-C4' energy: -170.301 flat angles P-C4'-P energy: -114.649 tors. eta vs tors. theta energy: -239.530 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2723.684829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.684829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.725618 (E_RNA) where: Base-Base interactions energy: -1938.220 where: short stacking energy: -803.726 Base-Backbone interact. energy: -4.504 local terms energy: -785.001137 where: bonds (distance) C4'-P energy: -147.161 bonds (distance) P-C4' energy: -127.688 flat angles C4'-P-C4' energy: -164.868 flat angles P-C4'-P energy: -104.589 tors. eta vs tors. theta energy: -240.696 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2656.267026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.267026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.550291 (E_RNA) where: Base-Base interactions energy: -1897.202 where: short stacking energy: -805.835 Base-Backbone interact. energy: 0.368 local terms energy: -768.716072 where: bonds (distance) C4'-P energy: -139.982 bonds (distance) P-C4' energy: -121.548 flat angles C4'-P-C4' energy: -157.546 flat angles P-C4'-P energy: -107.813 tors. eta vs tors. theta energy: -241.828 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2598.797061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.797061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.373875 (E_RNA) where: Base-Base interactions energy: -1842.459 where: short stacking energy: -780.232 Base-Backbone interact. energy: -1.445 local terms energy: -763.469943 where: bonds (distance) C4'-P energy: -144.678 bonds (distance) P-C4' energy: -138.566 flat angles C4'-P-C4' energy: -153.791 flat angles P-C4'-P energy: -99.564 tors. eta vs tors. theta energy: -226.871 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -2564.662781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.662781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.680389 (E_RNA) where: Base-Base interactions energy: -1848.330 where: short stacking energy: -771.684 Base-Backbone interact. energy: -1.622 local terms energy: -719.728321 where: bonds (distance) C4'-P energy: -111.466 bonds (distance) P-C4' energy: -125.330 flat angles C4'-P-C4' energy: -146.775 flat angles P-C4'-P energy: -102.392 tors. eta vs tors. theta energy: -233.766 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -2441.137403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.137403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.039246 (E_RNA) where: Base-Base interactions energy: -1755.289 where: short stacking energy: -707.279 Base-Backbone interact. energy: -3.042 local terms energy: -686.707859 where: bonds (distance) C4'-P energy: -114.206 bonds (distance) P-C4' energy: -126.901 flat angles C4'-P-C4' energy: -142.650 flat angles P-C4'-P energy: -83.442 tors. eta vs tors. theta energy: -219.508 Dist. restrs. and SS energy: 3.902 (S_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: 199 Temperature: 1.200000 Total energy: -2372.035883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.035883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.723466 (E_RNA) where: Base-Base interactions energy: -1728.273 where: short stacking energy: -709.468 Base-Backbone interact. energy: 0.152 local terms energy: -658.602151 where: bonds (distance) C4'-P energy: -118.241 bonds (distance) P-C4' energy: -111.023 flat angles C4'-P-C4' energy: -146.417 flat angles P-C4'-P energy: -75.814 tors. eta vs tors. theta energy: -207.108 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: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -2319.454286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.454286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.946073 (E_RNA) where: Base-Base interactions energy: -1662.095 where: short stacking energy: -696.395 Base-Backbone interact. energy: -0.185 local terms energy: -670.666136 where: bonds (distance) C4'-P energy: -117.969 bonds (distance) P-C4' energy: -121.866 flat angles C4'-P-C4' energy: -135.554 flat angles P-C4'-P energy: -86.114 tors. eta vs tors. theta energy: -209.164 Dist. restrs. and SS energy: 13.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -2259.613586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.613586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.134302 (E_RNA) where: Base-Base interactions energy: -1617.371 where: short stacking energy: -676.835 Base-Backbone interact. energy: 0.794 local terms energy: -651.557015 where: bonds (distance) C4'-P energy: -103.284 bonds (distance) P-C4' energy: -120.563 flat angles C4'-P-C4' energy: -139.299 flat angles P-C4'-P energy: -79.379 tors. eta vs tors. theta energy: -209.032 Dist. restrs. and SS energy: 8.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -2113.225036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.225036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.566922 (E_RNA) where: Base-Base interactions energy: -1594.109 where: short stacking energy: -631.793 Base-Backbone interact. energy: 5.453 local terms energy: -530.910933 where: bonds (distance) C4'-P energy: -99.994 bonds (distance) P-C4' energy: -77.656 flat angles C4'-P-C4' energy: -139.387 flat angles P-C4'-P energy: -54.206 tors. eta vs tors. theta energy: -159.669 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2782.117653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.117653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.144102 (E_RNA) where: Base-Base interactions energy: -1963.804 where: short stacking energy: -806.981 Base-Backbone interact. energy: -3.681 local terms energy: -816.658763 where: bonds (distance) C4'-P energy: -136.588 bonds (distance) P-C4' energy: -144.497 flat angles C4'-P-C4' energy: -178.145 flat angles P-C4'-P energy: -119.232 tors. eta vs tors. theta energy: -238.196 Dist. restrs. and SS energy: 2.026 (S_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: 200 Temperature: 0.950000 Total energy: -2705.986563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.986563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.719571 (E_RNA) where: Base-Base interactions energy: -1929.739 where: short stacking energy: -812.141 Base-Backbone interact. energy: -2.650 local terms energy: -778.330440 where: bonds (distance) C4'-P energy: -142.055 bonds (distance) P-C4' energy: -134.761 flat angles C4'-P-C4' energy: -159.938 flat angles P-C4'-P energy: -109.715 tors. eta vs tors. theta energy: -231.861 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2646.505466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.505466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.638670 (E_RNA) where: Base-Base interactions energy: -1884.537 where: short stacking energy: -782.356 Base-Backbone interact. energy: -1.899 local terms energy: -768.202778 where: bonds (distance) C4'-P energy: -129.391 bonds (distance) P-C4' energy: -139.413 flat angles C4'-P-C4' energy: -164.531 flat angles P-C4'-P energy: -95.828 tors. eta vs tors. theta energy: -239.040 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2603.119019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.119019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.654143 (E_RNA) where: Base-Base interactions energy: -1860.367 where: short stacking energy: -792.037 Base-Backbone interact. energy: -2.751 local terms energy: -747.535835 where: bonds (distance) C4'-P energy: -126.392 bonds (distance) P-C4' energy: -128.194 flat angles C4'-P-C4' energy: -156.094 flat angles P-C4'-P energy: -101.989 tors. eta vs tors. theta energy: -234.867 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -2554.722226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.722226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.372359 (E_RNA) where: Base-Base interactions energy: -1837.617 where: short stacking energy: -766.650 Base-Backbone interact. energy: -1.673 local terms energy: -723.081944 where: bonds (distance) C4'-P energy: -114.433 bonds (distance) P-C4' energy: -127.768 flat angles C4'-P-C4' energy: -150.635 flat angles P-C4'-P energy: -105.448 tors. eta vs tors. theta energy: -224.797 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -2432.549019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.549019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.436864 (E_RNA) where: Base-Base interactions energy: -1737.589 where: short stacking energy: -743.458 Base-Backbone interact. energy: -3.626 local terms energy: -696.221842 where: bonds (distance) C4'-P energy: -116.272 bonds (distance) P-C4' energy: -133.748 flat angles C4'-P-C4' energy: -145.960 flat angles P-C4'-P energy: -93.759 tors. eta vs tors. theta energy: -206.483 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -2339.692186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.692186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.951277 (E_RNA) where: Base-Base interactions energy: -1688.942 where: short stacking energy: -705.825 Base-Backbone interact. energy: -0.220 local terms energy: -664.788908 where: bonds (distance) C4'-P energy: -112.401 bonds (distance) P-C4' energy: -126.534 flat angles C4'-P-C4' energy: -139.488 flat angles P-C4'-P energy: -83.500 tors. eta vs tors. theta energy: -202.865 Dist. restrs. and SS energy: 14.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -2314.546670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.546670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.829302 (E_RNA) where: Base-Base interactions energy: -1670.057 where: short stacking energy: -704.038 Base-Backbone interact. energy: 1.265 local terms energy: -654.037827 where: bonds (distance) C4'-P energy: -105.726 bonds (distance) P-C4' energy: -100.836 flat angles C4'-P-C4' energy: -145.890 flat angles P-C4'-P energy: -97.397 tors. eta vs tors. theta energy: -204.189 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -2204.494266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.494266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.825473 (E_RNA) where: Base-Base interactions energy: -1613.332 where: short stacking energy: -671.098 Base-Backbone interact. energy: -4.561 local terms energy: -597.932343 where: bonds (distance) C4'-P energy: -84.019 bonds (distance) P-C4' energy: -95.649 flat angles C4'-P-C4' energy: -130.844 flat angles P-C4'-P energy: -92.740 tors. eta vs tors. theta energy: -194.680 Dist. restrs. and SS energy: 11.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -2161.333114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.333114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.448427 (E_RNA) where: Base-Base interactions energy: -1557.603 where: short stacking energy: -632.193 Base-Backbone interact. energy: -0.839 local terms energy: -612.006266 where: bonds (distance) C4'-P energy: -106.031 bonds (distance) P-C4' energy: -109.977 flat angles C4'-P-C4' energy: -148.031 flat angles P-C4'-P energy: -74.233 tors. eta vs tors. theta energy: -173.734 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: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2795.521860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.521860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.643480 (E_RNA) where: Base-Base interactions energy: -1989.543 where: short stacking energy: -824.975 Base-Backbone interact. energy: -2.922 local terms energy: -805.179188 where: bonds (distance) C4'-P energy: -150.628 bonds (distance) P-C4' energy: -144.568 flat angles C4'-P-C4' energy: -164.956 flat angles P-C4'-P energy: -108.051 tors. eta vs tors. theta energy: -236.976 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2739.815081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.815081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.021543 (E_RNA) where: Base-Base interactions energy: -1967.791 where: short stacking energy: -829.594 Base-Backbone interact. energy: -2.647 local terms energy: -771.583661 where: bonds (distance) C4'-P energy: -132.648 bonds (distance) P-C4' energy: -138.680 flat angles C4'-P-C4' energy: -160.172 flat angles P-C4'-P energy: -101.971 tors. eta vs tors. theta energy: -238.112 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2662.587315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.587315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.403685 (E_RNA) where: Base-Base interactions energy: -1869.534 where: short stacking energy: -795.434 Base-Backbone interact. energy: -2.813 local terms energy: -798.057247 where: bonds (distance) C4'-P energy: -139.077 bonds (distance) P-C4' energy: -144.768 flat angles C4'-P-C4' energy: -163.524 flat angles P-C4'-P energy: -108.866 tors. eta vs tors. theta energy: -241.823 Dist. restrs. and SS energy: 7.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2581.161405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.161405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.255588 (E_RNA) where: Base-Base interactions energy: -1841.684 where: short stacking energy: -771.981 Base-Backbone interact. energy: -1.291 local terms energy: -746.280437 where: bonds (distance) C4'-P energy: -127.302 bonds (distance) P-C4' energy: -128.850 flat angles C4'-P-C4' energy: -154.803 flat angles P-C4'-P energy: -109.762 tors. eta vs tors. theta energy: -225.565 Dist. restrs. and SS energy: 8.094 (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: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -2578.190807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.190807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.519158 (E_RNA) where: Base-Base interactions energy: -1859.764 where: short stacking energy: -771.200 Base-Backbone interact. energy: -2.109 local terms energy: -721.646562 where: bonds (distance) C4'-P energy: -124.493 bonds (distance) P-C4' energy: -119.285 flat angles C4'-P-C4' energy: -148.363 flat angles P-C4'-P energy: -99.953 tors. eta vs tors. theta energy: -229.554 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -2470.281271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.281271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.578175 (E_RNA) where: Base-Base interactions energy: -1775.417 where: short stacking energy: -751.643 Base-Backbone interact. energy: 0.807 local terms energy: -698.968528 where: bonds (distance) C4'-P energy: -115.895 bonds (distance) P-C4' energy: -125.949 flat angles C4'-P-C4' energy: -137.066 flat angles P-C4'-P energy: -103.037 tors. eta vs tors. theta energy: -217.021 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -2358.641789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.641789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.855973 (E_RNA) where: Base-Base interactions energy: -1651.258 where: short stacking energy: -699.639 Base-Backbone interact. energy: -0.925 local terms energy: -711.672913 where: bonds (distance) C4'-P energy: -129.431 bonds (distance) P-C4' energy: -118.944 flat angles C4'-P-C4' energy: -154.163 flat angles P-C4'-P energy: -97.776 tors. eta vs tors. theta energy: -211.359 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: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -2357.688720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.688720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.661718 (E_RNA) where: Base-Base interactions energy: -1690.616 where: short stacking energy: -694.649 Base-Backbone interact. energy: -1.986 local terms energy: -674.058983 where: bonds (distance) C4'-P energy: -132.144 bonds (distance) P-C4' energy: -111.243 flat angles C4'-P-C4' energy: -132.955 flat angles P-C4'-P energy: -82.891 tors. eta vs tors. theta energy: -214.826 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -2202.964882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.964882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.698306 (E_RNA) where: Base-Base interactions energy: -1604.378 where: short stacking energy: -670.014 Base-Backbone interact. energy: -1.514 local terms energy: -610.806033 where: bonds (distance) C4'-P energy: -97.769 bonds (distance) P-C4' energy: -100.212 flat angles C4'-P-C4' energy: -146.670 flat angles P-C4'-P energy: -74.202 tors. eta vs tors. theta energy: -191.953 Dist. restrs. and SS energy: 13.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -2134.854452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.854452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.545727 (E_RNA) where: Base-Base interactions energy: -1541.736 where: short stacking energy: -620.833 Base-Backbone interact. energy: 3.050 local terms energy: -606.859631 where: bonds (distance) C4'-P energy: -104.380 bonds (distance) P-C4' energy: -121.037 flat angles C4'-P-C4' energy: -138.973 flat angles P-C4'-P energy: -73.414 tors. eta vs tors. theta energy: -169.055 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2766.742812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.742812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.702234 (E_RNA) where: Base-Base interactions energy: -1973.357 where: short stacking energy: -836.425 Base-Backbone interact. energy: -3.161 local terms energy: -793.183703 where: bonds (distance) C4'-P energy: -137.234 bonds (distance) P-C4' energy: -138.049 flat angles C4'-P-C4' energy: -166.566 flat angles P-C4'-P energy: -108.024 tors. eta vs tors. theta energy: -243.309 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2757.658961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.658961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.346514 (E_RNA) where: Base-Base interactions energy: -1958.878 where: short stacking energy: -831.785 Base-Backbone interact. energy: -1.965 local terms energy: -798.504195 where: bonds (distance) C4'-P energy: -134.697 bonds (distance) P-C4' energy: -142.528 flat angles C4'-P-C4' energy: -173.815 flat angles P-C4'-P energy: -108.627 tors. eta vs tors. theta energy: -238.837 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2629.912483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.912483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.014733 (E_RNA) where: Base-Base interactions energy: -1887.839 where: short stacking energy: -791.682 Base-Backbone interact. energy: -2.778 local terms energy: -748.398120 where: bonds (distance) C4'-P energy: -115.309 bonds (distance) P-C4' energy: -125.708 flat angles C4'-P-C4' energy: -169.794 flat angles P-C4'-P energy: -100.619 tors. eta vs tors. theta energy: -236.968 Dist. restrs. and SS energy: 9.102 (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: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2587.532071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.532071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.401289 (E_RNA) where: Base-Base interactions energy: -1870.352 where: short stacking energy: -764.091 Base-Backbone interact. energy: -1.994 local terms energy: -722.055287 where: bonds (distance) C4'-P energy: -121.518 bonds (distance) P-C4' energy: -130.786 flat angles C4'-P-C4' energy: -149.681 flat angles P-C4'-P energy: -100.654 tors. eta vs tors. theta energy: -219.417 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2552.850288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.850288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.048163 (E_RNA) where: Base-Base interactions energy: -1824.944 where: short stacking energy: -751.135 Base-Backbone interact. energy: -1.272 local terms energy: -730.832435 where: bonds (distance) C4'-P energy: -107.284 bonds (distance) P-C4' energy: -123.459 flat angles C4'-P-C4' energy: -160.252 flat angles P-C4'-P energy: -109.529 tors. eta vs tors. theta energy: -230.308 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -2479.486585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.486585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.181578 (E_RNA) where: Base-Base interactions energy: -1790.831 where: short stacking energy: -743.865 Base-Backbone interact. energy: -2.216 local terms energy: -690.135432 where: bonds (distance) C4'-P energy: -119.785 bonds (distance) P-C4' energy: -115.339 flat angles C4'-P-C4' energy: -148.814 flat angles P-C4'-P energy: -96.654 tors. eta vs tors. theta energy: -209.543 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -2338.211571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.211571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.253093 (E_RNA) where: Base-Base interactions energy: -1655.803 where: short stacking energy: -719.649 Base-Backbone interact. energy: 1.243 local terms energy: -693.692529 where: bonds (distance) C4'-P energy: -109.864 bonds (distance) P-C4' energy: -127.991 flat angles C4'-P-C4' energy: -147.362 flat angles P-C4'-P energy: -94.961 tors. eta vs tors. theta energy: -213.515 Dist. restrs. and SS energy: 10.042 (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: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -2259.840916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.840916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.054564 (E_RNA) where: Base-Base interactions energy: -1639.574 where: short stacking energy: -684.640 Base-Backbone interact. energy: -1.971 local terms energy: -630.509109 where: bonds (distance) C4'-P energy: -107.544 bonds (distance) P-C4' energy: -114.604 flat angles C4'-P-C4' energy: -125.908 flat angles P-C4'-P energy: -87.024 tors. eta vs tors. theta energy: -195.428 Dist. restrs. and SS energy: 12.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -2247.666919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.666919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.430195 (E_RNA) where: Base-Base interactions energy: -1661.945 where: short stacking energy: -683.749 Base-Backbone interact. energy: 3.059 local terms energy: -595.543951 where: bonds (distance) C4'-P energy: -104.301 bonds (distance) P-C4' energy: -96.234 flat angles C4'-P-C4' energy: -128.989 flat angles P-C4'-P energy: -70.690 tors. eta vs tors. theta energy: -195.331 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -2128.614739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.614739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.943399 (E_RNA) where: Base-Base interactions energy: -1561.444 where: short stacking energy: -647.880 Base-Backbone interact. energy: -2.253 local terms energy: -570.246505 where: bonds (distance) C4'-P energy: -93.840 bonds (distance) P-C4' energy: -112.083 flat angles C4'-P-C4' energy: -122.128 flat angles P-C4'-P energy: -74.406 tors. eta vs tors. theta energy: -167.789 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2765.695966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.695966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.779622 (E_RNA) where: Base-Base interactions energy: -1953.285 where: short stacking energy: -801.827 Base-Backbone interact. energy: -4.300 local terms energy: -812.194050 where: bonds (distance) C4'-P energy: -148.961 bonds (distance) P-C4' energy: -151.305 flat angles C4'-P-C4' energy: -160.539 flat angles P-C4'-P energy: -108.069 tors. eta vs tors. theta energy: -243.321 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2741.936354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.936354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.938510 (E_RNA) where: Base-Base interactions energy: -1943.652 where: short stacking energy: -805.112 Base-Backbone interact. energy: -2.614 local terms energy: -797.671783 where: bonds (distance) C4'-P energy: -126.422 bonds (distance) P-C4' energy: -149.193 flat angles C4'-P-C4' energy: -171.620 flat angles P-C4'-P energy: -111.379 tors. eta vs tors. theta energy: -239.057 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2659.472946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.472946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.319003 (E_RNA) where: Base-Base interactions energy: -1870.709 where: short stacking energy: -809.650 Base-Backbone interact. energy: -2.980 local terms energy: -793.630488 where: bonds (distance) C4'-P energy: -130.276 bonds (distance) P-C4' energy: -150.402 flat angles C4'-P-C4' energy: -165.576 flat angles P-C4'-P energy: -115.506 tors. eta vs tors. theta energy: -231.871 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2564.133306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.133306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.141823 (E_RNA) where: Base-Base interactions energy: -1836.053 where: short stacking energy: -762.972 Base-Backbone interact. energy: -3.461 local terms energy: -731.627861 where: bonds (distance) C4'-P energy: -100.065 bonds (distance) P-C4' energy: -127.797 flat angles C4'-P-C4' energy: -164.221 flat angles P-C4'-P energy: -111.061 tors. eta vs tors. theta energy: -228.485 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -2563.179196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.179196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.866700 (E_RNA) where: Base-Base interactions energy: -1823.525 where: short stacking energy: -776.229 Base-Backbone interact. energy: -4.635 local terms energy: -739.705745 where: bonds (distance) C4'-P energy: -127.180 bonds (distance) P-C4' energy: -133.177 flat angles C4'-P-C4' energy: -164.739 flat angles P-C4'-P energy: -85.512 tors. eta vs tors. theta energy: -229.097 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -2487.706865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.706865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.784504 (E_RNA) where: Base-Base interactions energy: -1779.386 where: short stacking energy: -751.420 Base-Backbone interact. energy: -0.030 local terms energy: -713.368073 where: bonds (distance) C4'-P energy: -109.321 bonds (distance) P-C4' energy: -118.427 flat angles C4'-P-C4' energy: -154.306 flat angles P-C4'-P energy: -106.562 tors. eta vs tors. theta energy: -224.752 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: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -2373.561619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.561619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.755422 (E_RNA) where: Base-Base interactions energy: -1701.409 where: short stacking energy: -728.095 Base-Backbone interact. energy: -2.125 local terms energy: -677.221773 where: bonds (distance) C4'-P energy: -119.025 bonds (distance) P-C4' energy: -117.500 flat angles C4'-P-C4' energy: -143.299 flat angles P-C4'-P energy: -100.477 tors. eta vs tors. theta energy: -196.921 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -2333.235252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.235252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.113758 (E_RNA) where: Base-Base interactions energy: -1683.955 where: short stacking energy: -695.403 Base-Backbone interact. energy: 0.662 local terms energy: -662.820446 where: bonds (distance) C4'-P energy: -109.495 bonds (distance) P-C4' energy: -111.452 flat angles C4'-P-C4' energy: -154.136 flat angles P-C4'-P energy: -85.715 tors. eta vs tors. theta energy: -202.021 Dist. restrs. and SS energy: 12.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -2258.375304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.375304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.599122 (E_RNA) where: Base-Base interactions energy: -1634.101 where: short stacking energy: -669.733 Base-Backbone interact. energy: -4.564 local terms energy: -625.934241 where: bonds (distance) C4'-P energy: -98.328 bonds (distance) P-C4' energy: -121.754 flat angles C4'-P-C4' energy: -135.608 flat angles P-C4'-P energy: -80.473 tors. eta vs tors. theta energy: -189.771 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -2053.935435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.935435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.366548 (E_RNA) where: Base-Base interactions energy: -1500.013 where: short stacking energy: -607.458 Base-Backbone interact. energy: 1.210 local terms energy: -568.563719 where: bonds (distance) C4'-P energy: -93.576 bonds (distance) P-C4' energy: -114.114 flat angles C4'-P-C4' energy: -119.251 flat angles P-C4'-P energy: -80.591 tors. eta vs tors. theta energy: -161.032 Dist. restrs. and SS energy: 13.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2775.743475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.743475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.923751 (E_RNA) where: Base-Base interactions energy: -1969.026 where: short stacking energy: -822.997 Base-Backbone interact. energy: -2.424 local terms energy: -806.473670 where: bonds (distance) C4'-P energy: -135.759 bonds (distance) P-C4' energy: -148.975 flat angles C4'-P-C4' energy: -165.652 flat angles P-C4'-P energy: -117.526 tors. eta vs tors. theta energy: -238.562 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2725.616267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.616267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.356054 (E_RNA) where: Base-Base interactions energy: -1937.960 where: short stacking energy: -817.446 Base-Backbone interact. energy: -3.351 local terms energy: -786.044792 where: bonds (distance) C4'-P energy: -124.502 bonds (distance) P-C4' energy: -137.596 flat angles C4'-P-C4' energy: -178.039 flat angles P-C4'-P energy: -104.250 tors. eta vs tors. theta energy: -241.658 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2628.074495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.074495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.472827 (E_RNA) where: Base-Base interactions energy: -1870.308 where: short stacking energy: -796.955 Base-Backbone interact. energy: -3.283 local terms energy: -763.881158 where: bonds (distance) C4'-P energy: -138.367 bonds (distance) P-C4' energy: -124.065 flat angles C4'-P-C4' energy: -161.710 flat angles P-C4'-P energy: -107.650 tors. eta vs tors. theta energy: -232.088 Dist. restrs. and SS energy: 9.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2597.432734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.432734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.983415 (E_RNA) where: Base-Base interactions energy: -1857.925 where: short stacking energy: -782.608 Base-Backbone interact. energy: -1.844 local terms energy: -745.214808 where: bonds (distance) C4'-P energy: -123.271 bonds (distance) P-C4' energy: -123.848 flat angles C4'-P-C4' energy: -175.514 flat angles P-C4'-P energy: -99.704 tors. eta vs tors. theta energy: -222.878 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: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -2520.111388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.111388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.862300 (E_RNA) where: Base-Base interactions energy: -1803.824 where: short stacking energy: -749.052 Base-Backbone interact. energy: -1.369 local terms energy: -718.669609 where: bonds (distance) C4'-P energy: -111.056 bonds (distance) P-C4' energy: -129.231 flat angles C4'-P-C4' energy: -146.759 flat angles P-C4'-P energy: -103.034 tors. eta vs tors. theta energy: -228.590 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -2467.877187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.877187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.828460 (E_RNA) where: Base-Base interactions energy: -1775.256 where: short stacking energy: -724.283 Base-Backbone interact. energy: -2.505 local terms energy: -694.067550 where: bonds (distance) C4'-P energy: -124.756 bonds (distance) P-C4' energy: -122.218 flat angles C4'-P-C4' energy: -144.244 flat angles P-C4'-P energy: -87.751 tors. eta vs tors. theta energy: -215.099 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -2357.125681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.125681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.218834 (E_RNA) where: Base-Base interactions energy: -1666.424 where: short stacking energy: -743.170 Base-Backbone interact. energy: 1.308 local terms energy: -703.102488 where: bonds (distance) C4'-P energy: -127.002 bonds (distance) P-C4' energy: -130.006 flat angles C4'-P-C4' energy: -140.550 flat angles P-C4'-P energy: -88.772 tors. eta vs tors. theta energy: -216.771 Dist. restrs. and SS energy: 11.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -2266.682421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.682421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.361792 (E_RNA) where: Base-Base interactions energy: -1622.747 where: short stacking energy: -677.416 Base-Backbone interact. energy: 0.612 local terms energy: -651.226525 where: bonds (distance) C4'-P energy: -119.090 bonds (distance) P-C4' energy: -109.318 flat angles C4'-P-C4' energy: -139.944 flat angles P-C4'-P energy: -82.471 tors. eta vs tors. theta energy: -200.403 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -2209.776279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.776279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.839470 (E_RNA) where: Base-Base interactions energy: -1634.895 where: short stacking energy: -639.834 Base-Backbone interact. energy: 0.587 local terms energy: -582.532073 where: bonds (distance) C4'-P energy: -85.979 bonds (distance) P-C4' energy: -123.675 flat angles C4'-P-C4' energy: -117.209 flat angles P-C4'-P energy: -61.830 tors. eta vs tors. theta energy: -193.839 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -2031.215454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.215454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.155187 (E_RNA) where: Base-Base interactions energy: -1480.856 where: short stacking energy: -578.929 Base-Backbone interact. energy: 1.885 local terms energy: -562.183853 where: bonds (distance) C4'-P energy: -98.584 bonds (distance) P-C4' energy: -95.728 flat angles C4'-P-C4' energy: -131.958 flat angles P-C4'-P energy: -68.107 tors. eta vs tors. theta energy: -167.807 Dist. restrs. and SS energy: 9.940 (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: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2786.828088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.828088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.888213 (E_RNA) where: Base-Base interactions energy: -1978.231 where: short stacking energy: -841.390 Base-Backbone interact. energy: -2.945 local terms energy: -806.712356 where: bonds (distance) C4'-P energy: -145.484 bonds (distance) P-C4' energy: -145.769 flat angles C4'-P-C4' energy: -164.812 flat angles P-C4'-P energy: -111.014 tors. eta vs tors. theta energy: -239.633 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2734.086254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.086254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.148606 (E_RNA) where: Base-Base interactions energy: -1926.643 where: short stacking energy: -790.328 Base-Backbone interact. energy: -2.302 local terms energy: -807.204127 where: bonds (distance) C4'-P energy: -136.577 bonds (distance) P-C4' energy: -137.710 flat angles C4'-P-C4' energy: -177.764 flat angles P-C4'-P energy: -122.397 tors. eta vs tors. theta energy: -232.757 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2647.537926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.537926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.395296 (E_RNA) where: Base-Base interactions energy: -1879.092 where: short stacking energy: -819.045 Base-Backbone interact. energy: -3.844 local terms energy: -771.460061 where: bonds (distance) C4'-P energy: -127.770 bonds (distance) P-C4' energy: -140.501 flat angles C4'-P-C4' energy: -165.547 flat angles P-C4'-P energy: -97.290 tors. eta vs tors. theta energy: -240.352 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: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2581.530524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.530524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.531033 (E_RNA) where: Base-Base interactions energy: -1862.512 where: short stacking energy: -760.044 Base-Backbone interact. energy: -3.173 local terms energy: -724.846192 where: bonds (distance) C4'-P energy: -115.629 bonds (distance) P-C4' energy: -137.463 flat angles C4'-P-C4' energy: -146.076 flat angles P-C4'-P energy: -110.173 tors. eta vs tors. theta energy: -215.505 Dist. restrs. and SS energy: 9.001 (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: 205 Temperature: 1.100000 Total energy: -2547.753901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.753901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.232538 (E_RNA) where: Base-Base interactions energy: -1821.825 where: short stacking energy: -753.358 Base-Backbone interact. energy: -2.557 local terms energy: -726.851186 where: bonds (distance) C4'-P energy: -132.976 bonds (distance) P-C4' energy: -124.649 flat angles C4'-P-C4' energy: -154.534 flat angles P-C4'-P energy: -96.854 tors. eta vs tors. theta energy: -217.838 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -2428.902883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.902883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.224716 (E_RNA) where: Base-Base interactions energy: -1752.858 where: short stacking energy: -724.827 Base-Backbone interact. energy: -1.588 local terms energy: -683.778614 where: bonds (distance) C4'-P energy: -128.221 bonds (distance) P-C4' energy: -109.338 flat angles C4'-P-C4' energy: -156.483 flat angles P-C4'-P energy: -85.782 tors. eta vs tors. theta energy: -203.955 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: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -2418.752680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.752680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.864779 (E_RNA) where: Base-Base interactions energy: -1749.588 where: short stacking energy: -718.626 Base-Backbone interact. energy: -2.653 local terms energy: -671.623010 where: bonds (distance) C4'-P energy: -97.375 bonds (distance) P-C4' energy: -129.253 flat angles C4'-P-C4' energy: -146.334 flat angles P-C4'-P energy: -87.066 tors. eta vs tors. theta energy: -211.594 Dist. restrs. and SS energy: 5.112 (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: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -2344.596039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.596039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.201782 (E_RNA) where: Base-Base interactions energy: -1678.941 where: short stacking energy: -688.043 Base-Backbone interact. energy: -1.540 local terms energy: -670.721460 where: bonds (distance) C4'-P energy: -118.398 bonds (distance) P-C4' energy: -114.394 flat angles C4'-P-C4' energy: -158.682 flat angles P-C4'-P energy: -81.416 tors. eta vs tors. theta energy: -197.832 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -2222.691687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.691687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.247667 (E_RNA) where: Base-Base interactions energy: -1594.740 where: short stacking energy: -673.487 Base-Backbone interact. energy: -1.728 local terms energy: -637.779292 where: bonds (distance) C4'-P energy: -113.798 bonds (distance) P-C4' energy: -127.764 flat angles C4'-P-C4' energy: -140.325 flat angles P-C4'-P energy: -77.018 tors. eta vs tors. theta energy: -178.875 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: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -2081.425575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.425575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.630930 (E_RNA) where: Base-Base interactions energy: -1517.246 where: short stacking energy: -637.763 Base-Backbone interact. energy: 4.170 local terms energy: -574.554698 where: bonds (distance) C4'-P energy: -96.009 bonds (distance) P-C4' energy: -100.371 flat angles C4'-P-C4' energy: -131.610 flat angles P-C4'-P energy: -76.716 tors. eta vs tors. theta energy: -169.849 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2793.581961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.581961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.721590 (E_RNA) where: Base-Base interactions energy: -1981.660 where: short stacking energy: -816.778 Base-Backbone interact. energy: -2.724 local terms energy: -812.337439 where: bonds (distance) C4'-P energy: -144.964 bonds (distance) P-C4' energy: -148.460 flat angles C4'-P-C4' energy: -166.953 flat angles P-C4'-P energy: -104.896 tors. eta vs tors. theta energy: -247.064 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2717.349771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.349771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.691507 (E_RNA) where: Base-Base interactions energy: -1947.823 where: short stacking energy: -809.051 Base-Backbone interact. energy: 0.473 local terms energy: -773.341513 where: bonds (distance) C4'-P energy: -133.090 bonds (distance) P-C4' energy: -138.323 flat angles C4'-P-C4' energy: -162.098 flat angles P-C4'-P energy: -114.446 tors. eta vs tors. theta energy: -225.386 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2624.159258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.159258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.834821 (E_RNA) where: Base-Base interactions energy: -1883.432 where: short stacking energy: -794.135 Base-Backbone interact. energy: -1.584 local terms energy: -748.818429 where: bonds (distance) C4'-P energy: -129.858 bonds (distance) P-C4' energy: -124.543 flat angles C4'-P-C4' energy: -164.098 flat angles P-C4'-P energy: -96.653 tors. eta vs tors. theta energy: -233.666 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2576.382757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.382757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.269309 (E_RNA) where: Base-Base interactions energy: -1843.994 where: short stacking energy: -777.085 Base-Backbone interact. energy: -0.097 local terms energy: -741.179129 where: bonds (distance) C4'-P energy: -115.526 bonds (distance) P-C4' energy: -128.413 flat angles C4'-P-C4' energy: -157.190 flat angles P-C4'-P energy: -112.286 tors. eta vs tors. theta energy: -227.764 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: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -2572.844720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.844720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.854238 (E_RNA) where: Base-Base interactions energy: -1835.911 where: short stacking energy: -758.260 Base-Backbone interact. energy: 2.832 local terms energy: -744.775262 where: bonds (distance) C4'-P energy: -133.006 bonds (distance) P-C4' energy: -126.864 flat angles C4'-P-C4' energy: -157.251 flat angles P-C4'-P energy: -102.620 tors. eta vs tors. theta energy: -225.035 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -2425.091984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.091984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.461183 (E_RNA) where: Base-Base interactions energy: -1723.924 where: short stacking energy: -721.309 Base-Backbone interact. energy: -1.552 local terms energy: -707.985565 where: bonds (distance) C4'-P energy: -124.155 bonds (distance) P-C4' energy: -119.726 flat angles C4'-P-C4' energy: -162.119 flat angles P-C4'-P energy: -84.877 tors. eta vs tors. theta energy: -217.109 Dist. restrs. and SS energy: 8.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -2398.184517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.184517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.828889 (E_RNA) where: Base-Base interactions energy: -1732.725 where: short stacking energy: -709.958 Base-Backbone interact. energy: -0.269 local terms energy: -669.835035 where: bonds (distance) C4'-P energy: -112.373 bonds (distance) P-C4' energy: -117.770 flat angles C4'-P-C4' energy: -148.439 flat angles P-C4'-P energy: -86.061 tors. eta vs tors. theta energy: -205.192 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -2343.172026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.172026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.803497 (E_RNA) where: Base-Base interactions energy: -1723.130 where: short stacking energy: -698.716 Base-Backbone interact. energy: -2.093 local terms energy: -623.580909 where: bonds (distance) C4'-P energy: -93.012 bonds (distance) P-C4' energy: -120.472 flat angles C4'-P-C4' energy: -132.084 flat angles P-C4'-P energy: -84.426 tors. eta vs tors. theta energy: -193.587 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: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -2239.576778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.576778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.121820 (E_RNA) where: Base-Base interactions energy: -1605.037 where: short stacking energy: -674.205 Base-Backbone interact. energy: -1.551 local terms energy: -641.533490 where: bonds (distance) C4'-P energy: -110.907 bonds (distance) P-C4' energy: -119.966 flat angles C4'-P-C4' energy: -131.593 flat angles P-C4'-P energy: -88.625 tors. eta vs tors. theta energy: -190.443 Dist. restrs. and SS energy: 8.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -2121.619734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.619734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.241886 (E_RNA) where: Base-Base interactions energy: -1556.194 where: short stacking energy: -628.518 Base-Backbone interact. energy: -1.407 local terms energy: -569.640492 where: bonds (distance) C4'-P energy: -107.912 bonds (distance) P-C4' energy: -90.502 flat angles C4'-P-C4' energy: -109.694 flat angles P-C4'-P energy: -78.044 tors. eta vs tors. theta energy: -183.488 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2819.666454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.666454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.080371 (E_RNA) where: Base-Base interactions energy: -1994.974 where: short stacking energy: -847.673 Base-Backbone interact. energy: -5.756 local terms energy: -822.351057 where: bonds (distance) C4'-P energy: -144.816 bonds (distance) P-C4' energy: -153.113 flat angles C4'-P-C4' energy: -170.283 flat angles P-C4'-P energy: -112.621 tors. eta vs tors. theta energy: -241.519 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2718.055514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.055514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.224899 (E_RNA) where: Base-Base interactions energy: -1948.718 where: short stacking energy: -816.079 Base-Backbone interact. energy: -1.493 local terms energy: -771.013857 where: bonds (distance) C4'-P energy: -138.388 bonds (distance) P-C4' energy: -137.795 flat angles C4'-P-C4' energy: -153.787 flat angles P-C4'-P energy: -109.290 tors. eta vs tors. theta energy: -231.755 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2650.422009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.422009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.024484 (E_RNA) where: Base-Base interactions energy: -1896.362 where: short stacking energy: -787.397 Base-Backbone interact. energy: -1.207 local terms energy: -760.455252 where: bonds (distance) C4'-P energy: -143.035 bonds (distance) P-C4' energy: -129.982 flat angles C4'-P-C4' energy: -155.800 flat angles P-C4'-P energy: -108.542 tors. eta vs tors. theta energy: -223.096 Dist. restrs. and SS energy: 7.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2671.086993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.086993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.005761 (E_RNA) where: Base-Base interactions energy: -1925.162 where: short stacking energy: -805.826 Base-Backbone interact. energy: -3.081 local terms energy: -745.762350 where: bonds (distance) C4'-P energy: -129.124 bonds (distance) P-C4' energy: -132.232 flat angles C4'-P-C4' energy: -158.676 flat angles P-C4'-P energy: -92.891 tors. eta vs tors. theta energy: -232.839 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -2519.811059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.811059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.163121 (E_RNA) where: Base-Base interactions energy: -1808.329 where: short stacking energy: -768.946 Base-Backbone interact. energy: -2.498 local terms energy: -718.336204 where: bonds (distance) C4'-P energy: -126.493 bonds (distance) P-C4' energy: -119.650 flat angles C4'-P-C4' energy: -149.025 flat angles P-C4'-P energy: -98.385 tors. eta vs tors. theta energy: -224.783 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -2465.965796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.965796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.575715 (E_RNA) where: Base-Base interactions energy: -1759.894 where: short stacking energy: -712.240 Base-Backbone interact. energy: 1.244 local terms energy: -712.925806 where: bonds (distance) C4'-P energy: -122.749 bonds (distance) P-C4' energy: -127.583 flat angles C4'-P-C4' energy: -140.722 flat angles P-C4'-P energy: -107.534 tors. eta vs tors. theta energy: -214.337 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -2371.618994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.618994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.613946 (E_RNA) where: Base-Base interactions energy: -1701.026 where: short stacking energy: -735.424 Base-Backbone interact. energy: -1.156 local terms energy: -683.431621 where: bonds (distance) C4'-P energy: -113.531 bonds (distance) P-C4' energy: -110.900 flat angles C4'-P-C4' energy: -138.818 flat angles P-C4'-P energy: -97.605 tors. eta vs tors. theta energy: -222.577 Dist. restrs. and SS energy: 13.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -2230.100246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.100246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.802405 (E_RNA) where: Base-Base interactions energy: -1602.581 where: short stacking energy: -670.743 Base-Backbone interact. energy: -4.797 local terms energy: -633.423590 where: bonds (distance) C4'-P energy: -92.633 bonds (distance) P-C4' energy: -120.903 flat angles C4'-P-C4' energy: -137.939 flat angles P-C4'-P energy: -89.390 tors. eta vs tors. theta energy: -192.558 Dist. restrs. and SS energy: 10.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -2255.920408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.920408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.490057 (E_RNA) where: Base-Base interactions energy: -1636.017 where: short stacking energy: -661.519 Base-Backbone interact. energy: 0.153 local terms energy: -626.626444 where: bonds (distance) C4'-P energy: -108.511 bonds (distance) P-C4' energy: -119.447 flat angles C4'-P-C4' energy: -142.564 flat angles P-C4'-P energy: -72.067 tors. eta vs tors. theta energy: -184.037 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -2177.955893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.955893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.342943 (E_RNA) where: Base-Base interactions energy: -1589.790 where: short stacking energy: -625.703 Base-Backbone interact. energy: 0.724 local terms energy: -601.276359 where: bonds (distance) C4'-P energy: -117.111 bonds (distance) P-C4' energy: -112.988 flat angles C4'-P-C4' energy: -121.252 flat angles P-C4'-P energy: -82.655 tors. eta vs tors. theta energy: -167.270 Dist. restrs. and SS energy: 12.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2794.287431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.287431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.101908 (E_RNA) where: Base-Base interactions energy: -1980.843 where: short stacking energy: -805.513 Base-Backbone interact. energy: -2.841 local terms energy: -812.417741 where: bonds (distance) C4'-P energy: -130.603 bonds (distance) P-C4' energy: -137.846 flat angles C4'-P-C4' energy: -178.598 flat angles P-C4'-P energy: -127.666 tors. eta vs tors. theta energy: -237.704 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2724.380836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.380836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.238078 (E_RNA) where: Base-Base interactions energy: -1946.272 where: short stacking energy: -826.449 Base-Backbone interact. energy: -2.541 local terms energy: -779.424611 where: bonds (distance) C4'-P energy: -140.322 bonds (distance) P-C4' energy: -150.376 flat angles C4'-P-C4' energy: -157.668 flat angles P-C4'-P energy: -99.471 tors. eta vs tors. theta energy: -231.588 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2658.647176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.647176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.745332 (E_RNA) where: Base-Base interactions energy: -1881.007 where: short stacking energy: -784.732 Base-Backbone interact. energy: -2.009 local terms energy: -782.729316 where: bonds (distance) C4'-P energy: -136.016 bonds (distance) P-C4' energy: -137.669 flat angles C4'-P-C4' energy: -170.395 flat angles P-C4'-P energy: -106.853 tors. eta vs tors. theta energy: -231.796 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: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2647.480097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.480097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.448082 (E_RNA) where: Base-Base interactions energy: -1880.476 where: short stacking energy: -796.653 Base-Backbone interact. energy: 1.629 local terms energy: -774.601553 where: bonds (distance) C4'-P energy: -136.302 bonds (distance) P-C4' energy: -123.372 flat angles C4'-P-C4' energy: -174.003 flat angles P-C4'-P energy: -101.743 tors. eta vs tors. theta energy: -239.181 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: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -2523.611134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.611134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.956941 (E_RNA) where: Base-Base interactions energy: -1786.208 where: short stacking energy: -752.935 Base-Backbone interact. energy: -1.877 local terms energy: -742.871477 where: bonds (distance) C4'-P energy: -131.843 bonds (distance) P-C4' energy: -122.089 flat angles C4'-P-C4' energy: -161.740 flat angles P-C4'-P energy: -105.228 tors. eta vs tors. theta energy: -221.971 Dist. restrs. and SS energy: 7.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -2482.618495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.618495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.295667 (E_RNA) where: Base-Base interactions energy: -1765.509 where: short stacking energy: -742.916 Base-Backbone interact. energy: -1.834 local terms energy: -718.952006 where: bonds (distance) C4'-P energy: -120.688 bonds (distance) P-C4' energy: -130.820 flat angles C4'-P-C4' energy: -152.386 flat angles P-C4'-P energy: -105.593 tors. eta vs tors. theta energy: -209.466 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -2367.902994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.902994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.993375 (E_RNA) where: Base-Base interactions energy: -1691.117 where: short stacking energy: -722.034 Base-Backbone interact. energy: -1.239 local terms energy: -690.638071 where: bonds (distance) C4'-P energy: -124.069 bonds (distance) P-C4' energy: -94.231 flat angles C4'-P-C4' energy: -163.806 flat angles P-C4'-P energy: -95.569 tors. eta vs tors. theta energy: -212.963 Dist. restrs. and SS energy: 15.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -2232.806602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.806602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.733101 (E_RNA) where: Base-Base interactions energy: -1586.095 where: short stacking energy: -658.377 Base-Backbone interact. energy: -1.982 local terms energy: -660.655941 where: bonds (distance) C4'-P energy: -126.608 bonds (distance) P-C4' energy: -118.200 flat angles C4'-P-C4' energy: -141.495 flat angles P-C4'-P energy: -92.045 tors. eta vs tors. theta energy: -182.307 Dist. restrs. and SS energy: 15.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -2250.682730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.682730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.926583 (E_RNA) where: Base-Base interactions energy: -1593.729 where: short stacking energy: -656.021 Base-Backbone interact. energy: -2.274 local terms energy: -660.923697 where: bonds (distance) C4'-P energy: -127.862 bonds (distance) P-C4' energy: -100.053 flat angles C4'-P-C4' energy: -141.576 flat angles P-C4'-P energy: -90.685 tors. eta vs tors. theta energy: -200.748 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -2122.563747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.563747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.575493 (E_RNA) where: Base-Base interactions energy: -1537.537 where: short stacking energy: -624.796 Base-Backbone interact. energy: -1.106 local terms energy: -590.931926 where: bonds (distance) C4'-P energy: -95.745 bonds (distance) P-C4' energy: -107.852 flat angles C4'-P-C4' energy: -136.468 flat angles P-C4'-P energy: -77.012 tors. eta vs tors. theta energy: -173.854 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2802.064094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.064094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.699869 (E_RNA) where: Base-Base interactions energy: -1993.616 where: short stacking energy: -828.950 Base-Backbone interact. energy: 0.051 local terms energy: -812.134560 where: bonds (distance) C4'-P energy: -143.798 bonds (distance) P-C4' energy: -145.274 flat angles C4'-P-C4' energy: -173.779 flat angles P-C4'-P energy: -114.901 tors. eta vs tors. theta energy: -234.383 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: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2723.310726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.310726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.649258 (E_RNA) where: Base-Base interactions energy: -1941.832 where: short stacking energy: -816.106 Base-Backbone interact. energy: -1.856 local terms energy: -781.961781 where: bonds (distance) C4'-P energy: -147.529 bonds (distance) P-C4' energy: -116.554 flat angles C4'-P-C4' energy: -165.932 flat angles P-C4'-P energy: -118.670 tors. eta vs tors. theta energy: -233.278 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2682.997854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.997854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.946008 (E_RNA) where: Base-Base interactions energy: -1896.220 where: short stacking energy: -784.184 Base-Backbone interact. energy: -3.065 local terms energy: -792.660562 where: bonds (distance) C4'-P energy: -134.084 bonds (distance) P-C4' energy: -145.175 flat angles C4'-P-C4' energy: -166.676 flat angles P-C4'-P energy: -106.395 tors. eta vs tors. theta energy: -240.331 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2615.917742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.917742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.469382 (E_RNA) where: Base-Base interactions energy: -1869.280 where: short stacking energy: -793.837 Base-Backbone interact. energy: 3.597 local terms energy: -753.786899 where: bonds (distance) C4'-P energy: -117.451 bonds (distance) P-C4' energy: -132.753 flat angles C4'-P-C4' energy: -163.462 flat angles P-C4'-P energy: -108.841 tors. eta vs tors. theta energy: -231.279 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -2548.325769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.325769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.389166 (E_RNA) where: Base-Base interactions energy: -1845.736 where: short stacking energy: -764.206 Base-Backbone interact. energy: -1.161 local terms energy: -712.492546 where: bonds (distance) C4'-P energy: -107.617 bonds (distance) P-C4' energy: -130.167 flat angles C4'-P-C4' energy: -155.715 flat angles P-C4'-P energy: -98.826 tors. eta vs tors. theta energy: -220.168 Dist. restrs. and SS energy: 11.063 (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: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -2471.816183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.816183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.945812 (E_RNA) where: Base-Base interactions energy: -1775.063 where: short stacking energy: -733.175 Base-Backbone interact. energy: -1.173 local terms energy: -698.710451 where: bonds (distance) C4'-P energy: -125.429 bonds (distance) P-C4' energy: -117.077 flat angles C4'-P-C4' energy: -150.257 flat angles P-C4'-P energy: -95.673 tors. eta vs tors. theta energy: -210.274 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -2372.010774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.010774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.043858 (E_RNA) where: Base-Base interactions energy: -1703.151 where: short stacking energy: -717.389 Base-Backbone interact. energy: -3.500 local terms energy: -673.392338 where: bonds (distance) C4'-P energy: -122.677 bonds (distance) P-C4' energy: -104.323 flat angles C4'-P-C4' energy: -153.173 flat angles P-C4'-P energy: -93.010 tors. eta vs tors. theta energy: -200.209 Dist. restrs. and SS energy: 8.033 (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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -2286.114027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.114027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.254327 (E_RNA) where: Base-Base interactions energy: -1638.493 where: short stacking energy: -667.388 Base-Backbone interact. energy: -1.491 local terms energy: -652.271172 where: bonds (distance) C4'-P energy: -110.168 bonds (distance) P-C4' energy: -130.954 flat angles C4'-P-C4' energy: -126.085 flat angles P-C4'-P energy: -92.025 tors. eta vs tors. theta energy: -193.041 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -2244.306414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.306414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.199456 (E_RNA) where: Base-Base interactions energy: -1622.856 where: short stacking energy: -675.367 Base-Backbone interact. energy: 1.485 local terms energy: -634.829387 where: bonds (distance) C4'-P energy: -120.351 bonds (distance) P-C4' energy: -83.920 flat angles C4'-P-C4' energy: -142.221 flat angles P-C4'-P energy: -92.043 tors. eta vs tors. theta energy: -196.294 Dist. restrs. and SS energy: 11.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -2152.834659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.834659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.278095 (E_RNA) where: Base-Base interactions energy: -1569.474 where: short stacking energy: -649.938 Base-Backbone interact. energy: -2.333 local terms energy: -592.471172 where: bonds (distance) C4'-P energy: -87.519 bonds (distance) P-C4' energy: -103.460 flat angles C4'-P-C4' energy: -131.857 flat angles P-C4'-P energy: -80.656 tors. eta vs tors. theta energy: -188.979 Dist. restrs. and SS energy: 11.443 (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: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2766.832295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.832295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.176315 (E_RNA) where: Base-Base interactions energy: -1964.760 where: short stacking energy: -819.161 Base-Backbone interact. energy: -4.644 local terms energy: -801.771436 where: bonds (distance) C4'-P energy: -135.975 bonds (distance) P-C4' energy: -152.939 flat angles C4'-P-C4' energy: -164.021 flat angles P-C4'-P energy: -115.200 tors. eta vs tors. theta energy: -233.636 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2712.781539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.781539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.570611 (E_RNA) where: Base-Base interactions energy: -1932.795 where: short stacking energy: -815.821 Base-Backbone interact. energy: -2.485 local terms energy: -779.290586 where: bonds (distance) C4'-P energy: -136.014 bonds (distance) P-C4' energy: -131.778 flat angles C4'-P-C4' energy: -161.399 flat angles P-C4'-P energy: -119.487 tors. eta vs tors. theta energy: -230.612 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2640.368855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.368855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.593149 (E_RNA) where: Base-Base interactions energy: -1891.683 where: short stacking energy: -790.280 Base-Backbone interact. energy: 1.351 local terms energy: -759.261397 where: bonds (distance) C4'-P energy: -132.391 bonds (distance) P-C4' energy: -125.827 flat angles C4'-P-C4' energy: -161.700 flat angles P-C4'-P energy: -92.884 tors. eta vs tors. theta energy: -246.460 Dist. restrs. and SS energy: 9.224 (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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2596.858009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.858009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.877624 (E_RNA) where: Base-Base interactions energy: -1882.589 where: short stacking energy: -757.764 Base-Backbone interact. energy: -0.656 local terms energy: -717.632569 where: bonds (distance) C4'-P energy: -109.851 bonds (distance) P-C4' energy: -115.925 flat angles C4'-P-C4' energy: -161.680 flat angles P-C4'-P energy: -92.290 tors. eta vs tors. theta energy: -237.886 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -2509.338586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.338586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.782084 (E_RNA) where: Base-Base interactions energy: -1784.797 where: short stacking energy: -725.548 Base-Backbone interact. energy: -2.237 local terms energy: -732.748690 where: bonds (distance) C4'-P energy: -131.770 bonds (distance) P-C4' energy: -125.793 flat angles C4'-P-C4' energy: -159.310 flat angles P-C4'-P energy: -102.685 tors. eta vs tors. theta energy: -213.192 Dist. restrs. and SS energy: 10.443 (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: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -2476.555669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.555669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.584696 (E_RNA) where: Base-Base interactions energy: -1766.833 where: short stacking energy: -743.741 Base-Backbone interact. energy: -0.975 local terms energy: -717.777197 where: bonds (distance) C4'-P energy: -115.590 bonds (distance) P-C4' energy: -136.118 flat angles C4'-P-C4' energy: -166.298 flat angles P-C4'-P energy: -90.526 tors. eta vs tors. theta energy: -209.245 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -2388.554337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.554337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.027287 (E_RNA) where: Base-Base interactions energy: -1736.371 where: short stacking energy: -740.232 Base-Backbone interact. energy: -2.222 local terms energy: -659.434475 where: bonds (distance) C4'-P energy: -116.992 bonds (distance) P-C4' energy: -94.787 flat angles C4'-P-C4' energy: -134.869 flat angles P-C4'-P energy: -97.270 tors. eta vs tors. theta energy: -215.517 Dist. restrs. and SS energy: 9.473 (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: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -2328.712600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.712600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.653250 (E_RNA) where: Base-Base interactions energy: -1689.120 where: short stacking energy: -700.296 Base-Backbone interact. energy: -0.874 local terms energy: -644.658964 where: bonds (distance) C4'-P energy: -95.272 bonds (distance) P-C4' energy: -116.679 flat angles C4'-P-C4' energy: -142.981 flat angles P-C4'-P energy: -87.880 tors. eta vs tors. theta energy: -201.848 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -2161.568358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.568358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.278399 (E_RNA) where: Base-Base interactions energy: -1540.127 where: short stacking energy: -624.190 Base-Backbone interact. energy: -0.692 local terms energy: -630.459317 where: bonds (distance) C4'-P energy: -94.282 bonds (distance) P-C4' energy: -116.207 flat angles C4'-P-C4' energy: -142.163 flat angles P-C4'-P energy: -90.543 tors. eta vs tors. theta energy: -187.265 Dist. restrs. and SS energy: 9.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -2169.314769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.314769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.262415 (E_RNA) where: Base-Base interactions energy: -1573.075 where: short stacking energy: -670.710 Base-Backbone interact. energy: -0.938 local terms energy: -607.248909 where: bonds (distance) C4'-P energy: -91.660 bonds (distance) P-C4' energy: -119.895 flat angles C4'-P-C4' energy: -130.269 flat angles P-C4'-P energy: -70.941 tors. eta vs tors. theta energy: -194.485 Dist. restrs. and SS energy: 11.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2757.499020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.499020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.487917 (E_RNA) where: Base-Base interactions energy: -1968.397 where: short stacking energy: -826.516 Base-Backbone interact. energy: -2.789 local terms energy: -791.301917 where: bonds (distance) C4'-P energy: -135.337 bonds (distance) P-C4' energy: -137.666 flat angles C4'-P-C4' energy: -168.924 flat angles P-C4'-P energy: -115.682 tors. eta vs tors. theta energy: -233.693 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2734.296674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.296674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.099286 (E_RNA) where: Base-Base interactions energy: -1940.590 where: short stacking energy: -830.524 Base-Backbone interact. energy: -3.144 local terms energy: -793.365414 where: bonds (distance) C4'-P energy: -141.332 bonds (distance) P-C4' energy: -141.079 flat angles C4'-P-C4' energy: -173.459 flat angles P-C4'-P energy: -100.915 tors. eta vs tors. theta energy: -236.581 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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2643.489120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.489120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.306163 (E_RNA) where: Base-Base interactions energy: -1873.077 where: short stacking energy: -795.385 Base-Backbone interact. energy: -1.237 local terms energy: -776.992923 where: bonds (distance) C4'-P energy: -139.309 bonds (distance) P-C4' energy: -127.157 flat angles C4'-P-C4' energy: -171.198 flat angles P-C4'-P energy: -100.318 tors. eta vs tors. theta energy: -239.010 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2602.249677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.249677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.513261 (E_RNA) where: Base-Base interactions energy: -1898.636 where: short stacking energy: -763.504 Base-Backbone interact. energy: -1.855 local terms energy: -706.022415 where: bonds (distance) C4'-P energy: -111.379 bonds (distance) P-C4' energy: -122.395 flat angles C4'-P-C4' energy: -159.848 flat angles P-C4'-P energy: -99.412 tors. eta vs tors. theta energy: -212.988 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -2516.892144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.892144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.196277 (E_RNA) where: Base-Base interactions energy: -1777.099 where: short stacking energy: -763.687 Base-Backbone interact. energy: -3.101 local terms energy: -745.995998 where: bonds (distance) C4'-P energy: -129.789 bonds (distance) P-C4' energy: -142.243 flat angles C4'-P-C4' energy: -147.840 flat angles P-C4'-P energy: -100.312 tors. eta vs tors. theta energy: -225.813 Dist. restrs. and SS energy: 9.304 (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: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -2488.109625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.109625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.888600 (E_RNA) where: Base-Base interactions energy: -1778.951 where: short stacking energy: -734.682 Base-Backbone interact. energy: -0.931 local terms energy: -717.005940 where: bonds (distance) C4'-P energy: -120.397 bonds (distance) P-C4' energy: -128.485 flat angles C4'-P-C4' energy: -145.799 flat angles P-C4'-P energy: -95.126 tors. eta vs tors. theta energy: -227.199 Dist. restrs. and SS energy: 8.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -2381.801962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.801962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.903846 (E_RNA) where: Base-Base interactions energy: -1718.270 where: short stacking energy: -707.155 Base-Backbone interact. energy: -2.561 local terms energy: -668.072755 where: bonds (distance) C4'-P energy: -106.857 bonds (distance) P-C4' energy: -118.220 flat angles C4'-P-C4' energy: -139.225 flat angles P-C4'-P energy: -94.275 tors. eta vs tors. theta energy: -209.495 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -2313.826220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.826220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.452440 (E_RNA) where: Base-Base interactions energy: -1671.600 where: short stacking energy: -672.040 Base-Backbone interact. energy: -2.298 local terms energy: -647.554742 where: bonds (distance) C4'-P energy: -113.345 bonds (distance) P-C4' energy: -129.519 flat angles C4'-P-C4' energy: -145.083 flat angles P-C4'-P energy: -69.028 tors. eta vs tors. theta energy: -190.579 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -2153.642291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.642291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.142296 (E_RNA) where: Base-Base interactions energy: -1545.954 where: short stacking energy: -642.758 Base-Backbone interact. energy: -3.736 local terms energy: -613.452107 where: bonds (distance) C4'-P energy: -120.102 bonds (distance) P-C4' energy: -98.957 flat angles C4'-P-C4' energy: -128.538 flat angles P-C4'-P energy: -76.242 tors. eta vs tors. theta energy: -189.613 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: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -2123.438026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.438026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.741188 (E_RNA) where: Base-Base interactions energy: -1553.841 where: short stacking energy: -628.757 Base-Backbone interact. energy: -0.829 local terms energy: -592.071128 where: bonds (distance) C4'-P energy: -107.485 bonds (distance) P-C4' energy: -111.936 flat angles C4'-P-C4' energy: -115.587 flat angles P-C4'-P energy: -78.249 tors. eta vs tors. theta energy: -178.814 Dist. restrs. and SS energy: 23.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2774.095994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.095994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.208705 (E_RNA) where: Base-Base interactions energy: -1968.238 where: short stacking energy: -825.375 Base-Backbone interact. energy: -2.030 local terms energy: -807.940759 where: bonds (distance) C4'-P energy: -136.568 bonds (distance) P-C4' energy: -157.163 flat angles C4'-P-C4' energy: -167.516 flat angles P-C4'-P energy: -107.745 tors. eta vs tors. theta energy: -238.948 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2712.131926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.131926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.699342 (E_RNA) where: Base-Base interactions energy: -1929.309 where: short stacking energy: -810.169 Base-Backbone interact. energy: -0.687 local terms energy: -787.703604 where: bonds (distance) C4'-P energy: -141.348 bonds (distance) P-C4' energy: -138.067 flat angles C4'-P-C4' energy: -157.117 flat angles P-C4'-P energy: -117.274 tors. eta vs tors. theta energy: -233.897 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: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2678.632841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.632841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.706196 (E_RNA) where: Base-Base interactions energy: -1925.046 where: short stacking energy: -801.152 Base-Backbone interact. energy: -1.823 local terms energy: -755.837473 where: bonds (distance) C4'-P energy: -124.917 bonds (distance) P-C4' energy: -135.059 flat angles C4'-P-C4' energy: -156.774 flat angles P-C4'-P energy: -108.392 tors. eta vs tors. theta energy: -230.696 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2595.541578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.541578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.871942 (E_RNA) where: Base-Base interactions energy: -1856.648 where: short stacking energy: -770.768 Base-Backbone interact. energy: -2.390 local terms energy: -744.833520 where: bonds (distance) C4'-P energy: -126.403 bonds (distance) P-C4' energy: -112.159 flat angles C4'-P-C4' energy: -161.240 flat angles P-C4'-P energy: -111.798 tors. eta vs tors. theta energy: -233.234 Dist. restrs. and SS energy: 8.330 (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: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -2492.181902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.181902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.107441 (E_RNA) where: Base-Base interactions energy: -1783.285 where: short stacking energy: -762.263 Base-Backbone interact. energy: -2.014 local terms energy: -713.807832 where: bonds (distance) C4'-P energy: -110.426 bonds (distance) P-C4' energy: -131.418 flat angles C4'-P-C4' energy: -153.694 flat angles P-C4'-P energy: -107.231 tors. eta vs tors. theta energy: -211.039 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -2455.362341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.362341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.923720 (E_RNA) where: Base-Base interactions energy: -1750.086 where: short stacking energy: -741.405 Base-Backbone interact. energy: -1.517 local terms energy: -712.320125 where: bonds (distance) C4'-P energy: -127.181 bonds (distance) P-C4' energy: -124.267 flat angles C4'-P-C4' energy: -154.544 flat angles P-C4'-P energy: -96.974 tors. eta vs tors. theta energy: -209.353 Dist. restrs. and SS energy: 8.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -2343.342580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.342580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.464467 (E_RNA) where: Base-Base interactions energy: -1685.202 where: short stacking energy: -698.410 Base-Backbone interact. energy: -1.818 local terms energy: -660.444122 where: bonds (distance) C4'-P energy: -98.990 bonds (distance) P-C4' energy: -121.881 flat angles C4'-P-C4' energy: -130.978 flat angles P-C4'-P energy: -91.239 tors. eta vs tors. theta energy: -217.356 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -2371.955722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.955722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.452756 (E_RNA) where: Base-Base interactions energy: -1718.693 where: short stacking energy: -698.170 Base-Backbone interact. energy: 0.457 local terms energy: -661.217188 where: bonds (distance) C4'-P energy: -114.718 bonds (distance) P-C4' energy: -127.750 flat angles C4'-P-C4' energy: -143.109 flat angles P-C4'-P energy: -76.593 tors. eta vs tors. theta energy: -199.046 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: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -2120.623373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.623373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.631675 (E_RNA) where: Base-Base interactions energy: -1543.521 where: short stacking energy: -628.932 Base-Backbone interact. energy: -1.419 local terms energy: -587.691624 where: bonds (distance) C4'-P energy: -104.693 bonds (distance) P-C4' energy: -99.371 flat angles C4'-P-C4' energy: -131.157 flat angles P-C4'-P energy: -74.070 tors. eta vs tors. theta energy: -178.401 Dist. restrs. and SS energy: 12.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -2190.743810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.743810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.251855 (E_RNA) where: Base-Base interactions energy: -1585.476 where: short stacking energy: -652.693 Base-Backbone interact. energy: -3.800 local terms energy: -612.975844 where: bonds (distance) C4'-P energy: -106.123 bonds (distance) P-C4' energy: -122.406 flat angles C4'-P-C4' energy: -129.400 flat angles P-C4'-P energy: -73.825 tors. eta vs tors. theta energy: -181.221 Dist. restrs. and SS energy: 11.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2769.351372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.351372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.602381 (E_RNA) where: Base-Base interactions energy: -1961.618 where: short stacking energy: -815.555 Base-Backbone interact. energy: -0.982 local terms energy: -810.002209 where: bonds (distance) C4'-P energy: -143.906 bonds (distance) P-C4' energy: -149.974 flat angles C4'-P-C4' energy: -169.843 flat angles P-C4'-P energy: -115.416 tors. eta vs tors. theta energy: -230.864 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2714.569679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.569679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.895795 (E_RNA) where: Base-Base interactions energy: -1929.764 where: short stacking energy: -805.915 Base-Backbone interact. energy: -5.467 local terms energy: -786.664520 where: bonds (distance) C4'-P energy: -133.492 bonds (distance) P-C4' energy: -149.278 flat angles C4'-P-C4' energy: -156.862 flat angles P-C4'-P energy: -114.476 tors. eta vs tors. theta energy: -232.556 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2667.189702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.189702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.628251 (E_RNA) where: Base-Base interactions energy: -1895.099 where: short stacking energy: -799.791 Base-Backbone interact. energy: -3.206 local terms energy: -773.323630 where: bonds (distance) C4'-P energy: -129.855 bonds (distance) P-C4' energy: -144.294 flat angles C4'-P-C4' energy: -154.145 flat angles P-C4'-P energy: -114.794 tors. eta vs tors. theta energy: -230.235 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2624.814221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.814221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.863834 (E_RNA) where: Base-Base interactions energy: -1883.069 where: short stacking energy: -787.089 Base-Backbone interact. energy: -1.896 local terms energy: -748.898537 where: bonds (distance) C4'-P energy: -122.846 bonds (distance) P-C4' energy: -131.942 flat angles C4'-P-C4' energy: -168.020 flat angles P-C4'-P energy: -100.476 tors. eta vs tors. theta energy: -225.614 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: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -2525.933895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.933895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.128067 (E_RNA) where: Base-Base interactions energy: -1797.311 where: short stacking energy: -776.366 Base-Backbone interact. energy: -1.129 local terms energy: -735.688566 where: bonds (distance) C4'-P energy: -122.293 bonds (distance) P-C4' energy: -122.631 flat angles C4'-P-C4' energy: -155.782 flat angles P-C4'-P energy: -113.511 tors. eta vs tors. theta energy: -221.472 Dist. restrs. and SS energy: 8.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -2476.547746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.547746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.287606 (E_RNA) where: Base-Base interactions energy: -1776.111 where: short stacking energy: -755.873 Base-Backbone interact. energy: 0.441 local terms energy: -709.617399 where: bonds (distance) C4'-P energy: -110.551 bonds (distance) P-C4' energy: -121.816 flat angles C4'-P-C4' energy: -161.296 flat angles P-C4'-P energy: -98.918 tors. eta vs tors. theta energy: -217.036 Dist. restrs. and SS energy: 8.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -2369.473312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.473312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.555109 (E_RNA) where: Base-Base interactions energy: -1695.552 where: short stacking energy: -700.656 Base-Backbone interact. energy: -0.919 local terms energy: -677.084682 where: bonds (distance) C4'-P energy: -100.012 bonds (distance) P-C4' energy: -127.286 flat angles C4'-P-C4' energy: -151.318 flat angles P-C4'-P energy: -93.497 tors. eta vs tors. theta energy: -204.972 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -2298.458929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.458929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.670225 (E_RNA) where: Base-Base interactions energy: -1655.630 where: short stacking energy: -678.792 Base-Backbone interact. energy: 5.129 local terms energy: -653.169248 where: bonds (distance) C4'-P energy: -116.159 bonds (distance) P-C4' energy: -102.454 flat angles C4'-P-C4' energy: -148.716 flat angles P-C4'-P energy: -88.533 tors. eta vs tors. theta energy: -197.309 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -2134.042399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.042399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.483560 (E_RNA) where: Base-Base interactions energy: -1548.569 where: short stacking energy: -629.283 Base-Backbone interact. energy: -2.358 local terms energy: -596.556216 where: bonds (distance) C4'-P energy: -119.415 bonds (distance) P-C4' energy: -87.983 flat angles C4'-P-C4' energy: -137.330 flat angles P-C4'-P energy: -85.414 tors. eta vs tors. theta energy: -166.415 Dist. restrs. and SS energy: 13.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -2123.917459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.917459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.849847 (E_RNA) where: Base-Base interactions energy: -1497.334 where: short stacking energy: -622.252 Base-Backbone interact. energy: -1.935 local terms energy: -632.580456 where: bonds (distance) C4'-P energy: -112.924 bonds (distance) P-C4' energy: -87.344 flat angles C4'-P-C4' energy: -146.513 flat angles P-C4'-P energy: -90.533 tors. eta vs tors. theta energy: -195.266 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2751.187404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.187404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.168891 (E_RNA) where: Base-Base interactions energy: -1955.623 where: short stacking energy: -816.143 Base-Backbone interact. energy: -4.229 local terms energy: -793.316654 where: bonds (distance) C4'-P energy: -145.808 bonds (distance) P-C4' energy: -141.035 flat angles C4'-P-C4' energy: -161.200 flat angles P-C4'-P energy: -110.310 tors. eta vs tors. theta energy: -234.963 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2735.195932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.195932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.747836 (E_RNA) where: Base-Base interactions energy: -1940.414 where: short stacking energy: -792.431 Base-Backbone interact. energy: -2.618 local terms energy: -799.716516 where: bonds (distance) C4'-P energy: -141.237 bonds (distance) P-C4' energy: -151.627 flat angles C4'-P-C4' energy: -155.025 flat angles P-C4'-P energy: -114.373 tors. eta vs tors. theta energy: -237.454 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2663.572591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.572591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.994297 (E_RNA) where: Base-Base interactions energy: -1889.175 where: short stacking energy: -790.242 Base-Backbone interact. energy: -3.626 local terms energy: -775.193160 where: bonds (distance) C4'-P energy: -140.546 bonds (distance) P-C4' energy: -128.367 flat angles C4'-P-C4' energy: -165.026 flat angles P-C4'-P energy: -107.208 tors. eta vs tors. theta energy: -234.046 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2581.804256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.804256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.941997 (E_RNA) where: Base-Base interactions energy: -1842.264 where: short stacking energy: -767.845 Base-Backbone interact. energy: -3.371 local terms energy: -744.307213 where: bonds (distance) C4'-P energy: -123.174 bonds (distance) P-C4' energy: -144.568 flat angles C4'-P-C4' energy: -146.925 flat angles P-C4'-P energy: -96.838 tors. eta vs tors. theta energy: -232.803 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -2521.444958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.444958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.776924 (E_RNA) where: Base-Base interactions energy: -1797.336 where: short stacking energy: -757.671 Base-Backbone interact. energy: -0.709 local terms energy: -732.731858 where: bonds (distance) C4'-P energy: -125.295 bonds (distance) P-C4' energy: -126.809 flat angles C4'-P-C4' energy: -157.337 flat angles P-C4'-P energy: -105.048 tors. eta vs tors. theta energy: -218.243 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -2467.513415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.513415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.224218 (E_RNA) where: Base-Base interactions energy: -1754.727 where: short stacking energy: -728.825 Base-Backbone interact. energy: -3.194 local terms energy: -717.302630 where: bonds (distance) C4'-P energy: -129.292 bonds (distance) P-C4' energy: -126.813 flat angles C4'-P-C4' energy: -155.741 flat angles P-C4'-P energy: -91.603 tors. eta vs tors. theta energy: -213.854 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -2335.741193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.741193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.124327 (E_RNA) where: Base-Base interactions energy: -1668.143 where: short stacking energy: -674.551 Base-Backbone interact. energy: -1.261 local terms energy: -669.719655 where: bonds (distance) C4'-P energy: -130.629 bonds (distance) P-C4' energy: -113.717 flat angles C4'-P-C4' energy: -148.059 flat angles P-C4'-P energy: -91.193 tors. eta vs tors. theta energy: -186.122 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -2300.762184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.762184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.582085 (E_RNA) where: Base-Base interactions energy: -1644.063 where: short stacking energy: -700.148 Base-Backbone interact. energy: -0.967 local terms energy: -659.552172 where: bonds (distance) C4'-P energy: -123.268 bonds (distance) P-C4' energy: -102.262 flat angles C4'-P-C4' energy: -139.779 flat angles P-C4'-P energy: -85.396 tors. eta vs tors. theta energy: -208.848 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -2129.673758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.673758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.369928 (E_RNA) where: Base-Base interactions energy: -1538.550 where: short stacking energy: -618.418 Base-Backbone interact. energy: -2.017 local terms energy: -599.802659 where: bonds (distance) C4'-P energy: -119.896 bonds (distance) P-C4' energy: -94.418 flat angles C4'-P-C4' energy: -145.695 flat angles P-C4'-P energy: -66.601 tors. eta vs tors. theta energy: -173.192 Dist. restrs. and SS energy: 10.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -2111.616446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.616446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.600866 (E_RNA) where: Base-Base interactions energy: -1507.580 where: short stacking energy: -623.808 Base-Backbone interact. energy: -0.998 local terms energy: -614.022736 where: bonds (distance) C4'-P energy: -118.523 bonds (distance) P-C4' energy: -118.221 flat angles C4'-P-C4' energy: -122.920 flat angles P-C4'-P energy: -75.765 tors. eta vs tors. theta energy: -178.594 Dist. restrs. and SS energy: 10.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2783.798088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.798088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.818712 (E_RNA) where: Base-Base interactions energy: -1970.718 where: short stacking energy: -837.346 Base-Backbone interact. energy: -2.414 local terms energy: -812.686486 where: bonds (distance) C4'-P energy: -150.492 bonds (distance) P-C4' energy: -154.079 flat angles C4'-P-C4' energy: -166.152 flat angles P-C4'-P energy: -105.865 tors. eta vs tors. theta energy: -236.099 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2724.640007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.640007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.895163 (E_RNA) where: Base-Base interactions energy: -1932.590 where: short stacking energy: -791.879 Base-Backbone interact. energy: 0.245 local terms energy: -796.549986 where: bonds (distance) C4'-P energy: -134.829 bonds (distance) P-C4' energy: -140.629 flat angles C4'-P-C4' energy: -174.449 flat angles P-C4'-P energy: -117.613 tors. eta vs tors. theta energy: -229.031 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2654.897164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.897164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.781939 (E_RNA) where: Base-Base interactions energy: -1883.667 where: short stacking energy: -797.127 Base-Backbone interact. energy: -1.146 local terms energy: -773.968779 where: bonds (distance) C4'-P energy: -138.664 bonds (distance) P-C4' energy: -129.882 flat angles C4'-P-C4' energy: -157.115 flat angles P-C4'-P energy: -119.995 tors. eta vs tors. theta energy: -228.313 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: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2582.167146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.167146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.486143 (E_RNA) where: Base-Base interactions energy: -1887.124 where: short stacking energy: -801.667 Base-Backbone interact. energy: -0.610 local terms energy: -704.751835 where: bonds (distance) C4'-P energy: -113.607 bonds (distance) P-C4' energy: -125.937 flat angles C4'-P-C4' energy: -147.685 flat angles P-C4'-P energy: -90.260 tors. eta vs tors. theta energy: -227.262 Dist. restrs. and SS energy: 10.319 (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: 6 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -2548.959953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.959953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.004783 (E_RNA) where: Base-Base interactions energy: -1842.482 where: short stacking energy: -795.927 Base-Backbone interact. energy: -0.067 local terms energy: -715.455826 where: bonds (distance) C4'-P energy: -100.149 bonds (distance) P-C4' energy: -132.951 flat angles C4'-P-C4' energy: -154.341 flat angles P-C4'-P energy: -97.629 tors. eta vs tors. theta energy: -230.386 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: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -2491.060385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.060385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.037153 (E_RNA) where: Base-Base interactions energy: -1808.669 where: short stacking energy: -769.334 Base-Backbone interact. energy: -1.222 local terms energy: -689.146617 where: bonds (distance) C4'-P energy: -123.224 bonds (distance) P-C4' energy: -99.791 flat angles C4'-P-C4' energy: -156.847 flat angles P-C4'-P energy: -89.866 tors. eta vs tors. theta energy: -219.418 Dist. restrs. and SS energy: 7.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -2301.027033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.027033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.866013 (E_RNA) where: Base-Base interactions energy: -1646.194 where: short stacking energy: -670.350 Base-Backbone interact. energy: -2.457 local terms energy: -657.214411 where: bonds (distance) C4'-P energy: -93.337 bonds (distance) P-C4' energy: -113.384 flat angles C4'-P-C4' energy: -157.420 flat angles P-C4'-P energy: -88.357 tors. eta vs tors. theta energy: -204.716 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -2377.560210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.560210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.807503 (E_RNA) where: Base-Base interactions energy: -1701.609 where: short stacking energy: -686.706 Base-Backbone interact. energy: -2.093 local terms energy: -678.105991 where: bonds (distance) C4'-P energy: -115.404 bonds (distance) P-C4' energy: -127.675 flat angles C4'-P-C4' energy: -141.919 flat angles P-C4'-P energy: -89.762 tors. eta vs tors. theta energy: -203.347 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -2165.671130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.671130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.634269 (E_RNA) where: Base-Base interactions energy: -1549.033 where: short stacking energy: -668.074 Base-Backbone interact. energy: -1.056 local terms energy: -630.544780 where: bonds (distance) C4'-P energy: -103.563 bonds (distance) P-C4' energy: -110.845 flat angles C4'-P-C4' energy: -142.959 flat angles P-C4'-P energy: -79.759 tors. eta vs tors. theta energy: -193.419 Dist. restrs. and SS energy: 14.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -2077.377114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.377114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.753621 (E_RNA) where: Base-Base interactions energy: -1530.856 where: short stacking energy: -639.609 Base-Backbone interact. energy: -1.147 local terms energy: -553.750058 where: bonds (distance) C4'-P energy: -98.509 bonds (distance) P-C4' energy: -112.917 flat angles C4'-P-C4' energy: -118.142 flat angles P-C4'-P energy: -59.994 tors. eta vs tors. theta energy: -164.189 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: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2784.027497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.027497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.880466 (E_RNA) where: Base-Base interactions energy: -1970.439 where: short stacking energy: -849.860 Base-Backbone interact. energy: 1.834 local terms energy: -818.275074 where: bonds (distance) C4'-P energy: -136.127 bonds (distance) P-C4' energy: -151.907 flat angles C4'-P-C4' energy: -173.402 flat angles P-C4'-P energy: -105.622 tors. eta vs tors. theta energy: -251.218 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2730.864344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.864344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.492510 (E_RNA) where: Base-Base interactions energy: -1949.474 where: short stacking energy: -793.384 Base-Backbone interact. energy: -2.617 local terms energy: -781.401574 where: bonds (distance) C4'-P energy: -141.210 bonds (distance) P-C4' energy: -130.319 flat angles C4'-P-C4' energy: -161.639 flat angles P-C4'-P energy: -117.286 tors. eta vs tors. theta energy: -230.948 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2644.938359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.938359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.926537 (E_RNA) where: Base-Base interactions energy: -1878.830 where: short stacking energy: -786.954 Base-Backbone interact. energy: -1.373 local terms energy: -769.723786 where: bonds (distance) C4'-P energy: -132.945 bonds (distance) P-C4' energy: -131.771 flat angles C4'-P-C4' energy: -163.691 flat angles P-C4'-P energy: -108.676 tors. eta vs tors. theta energy: -232.642 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2588.146733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.146733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.294316 (E_RNA) where: Base-Base interactions energy: -1842.975 where: short stacking energy: -790.650 Base-Backbone interact. energy: -2.853 local terms energy: -754.466652 where: bonds (distance) C4'-P energy: -127.079 bonds (distance) P-C4' energy: -135.411 flat angles C4'-P-C4' energy: -153.196 flat angles P-C4'-P energy: -105.510 tors. eta vs tors. theta energy: -233.270 Dist. restrs. and SS energy: 12.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -2539.191233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.191233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.359875 (E_RNA) where: Base-Base interactions energy: -1827.174 where: short stacking energy: -766.318 Base-Backbone interact. energy: -3.238 local terms energy: -716.948378 where: bonds (distance) C4'-P energy: -131.476 bonds (distance) P-C4' energy: -128.086 flat angles C4'-P-C4' energy: -139.850 flat angles P-C4'-P energy: -93.682 tors. eta vs tors. theta energy: -223.854 Dist. restrs. and SS energy: 8.169 (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: 216 Temperature: 1.150000 Total energy: -2478.470991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.470991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.304608 (E_RNA) where: Base-Base interactions energy: -1778.177 where: short stacking energy: -729.446 Base-Backbone interact. energy: -1.134 local terms energy: -709.992656 where: bonds (distance) C4'-P energy: -120.790 bonds (distance) P-C4' energy: -105.427 flat angles C4'-P-C4' energy: -159.539 flat angles P-C4'-P energy: -99.378 tors. eta vs tors. theta energy: -224.858 Dist. restrs. and SS energy: 10.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -2381.813095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.813095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.574867 (E_RNA) where: Base-Base interactions energy: -1729.120 where: short stacking energy: -692.863 Base-Backbone interact. energy: -2.569 local terms energy: -653.885839 where: bonds (distance) C4'-P energy: -100.954 bonds (distance) P-C4' energy: -143.320 flat angles C4'-P-C4' energy: -135.833 flat angles P-C4'-P energy: -80.793 tors. eta vs tors. theta energy: -192.986 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: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -2298.350825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.350825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.897450 (E_RNA) where: Base-Base interactions energy: -1654.738 where: short stacking energy: -685.136 Base-Backbone interact. energy: -1.175 local terms energy: -646.984413 where: bonds (distance) C4'-P energy: -115.503 bonds (distance) P-C4' energy: -118.671 flat angles C4'-P-C4' energy: -136.979 flat angles P-C4'-P energy: -68.227 tors. eta vs tors. theta energy: -207.604 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -2187.717032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.717032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.272983 (E_RNA) where: Base-Base interactions energy: -1580.734 where: short stacking energy: -641.575 Base-Backbone interact. energy: -2.958 local terms energy: -621.580296 where: bonds (distance) C4'-P energy: -108.704 bonds (distance) P-C4' energy: -96.645 flat angles C4'-P-C4' energy: -130.102 flat angles P-C4'-P energy: -98.425 tors. eta vs tors. theta energy: -187.704 Dist. restrs. and SS energy: 17.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -2078.291707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.291707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.918586 (E_RNA) where: Base-Base interactions energy: -1518.486 where: short stacking energy: -622.679 Base-Backbone interact. energy: -1.812 local terms energy: -564.621195 where: bonds (distance) C4'-P energy: -90.136 bonds (distance) P-C4' energy: -108.302 flat angles C4'-P-C4' energy: -125.931 flat angles P-C4'-P energy: -74.598 tors. eta vs tors. theta energy: -165.654 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2784.026481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.026481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.846971 (E_RNA) where: Base-Base interactions energy: -1945.513 where: short stacking energy: -835.229 Base-Backbone interact. energy: -1.655 local terms energy: -839.679349 where: bonds (distance) C4'-P energy: -145.451 bonds (distance) P-C4' energy: -157.088 flat angles C4'-P-C4' energy: -175.869 flat angles P-C4'-P energy: -111.974 tors. eta vs tors. theta energy: -249.298 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2752.836177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.836177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.642826 (E_RNA) where: Base-Base interactions energy: -1966.781 where: short stacking energy: -797.264 Base-Backbone interact. energy: -4.569 local terms energy: -783.291987 where: bonds (distance) C4'-P energy: -124.995 bonds (distance) P-C4' energy: -147.243 flat angles C4'-P-C4' energy: -166.085 flat angles P-C4'-P energy: -113.420 tors. eta vs tors. theta energy: -231.549 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2633.530121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.530121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.523421 (E_RNA) where: Base-Base interactions energy: -1860.882 where: short stacking energy: -780.627 Base-Backbone interact. energy: -2.656 local terms energy: -773.984494 where: bonds (distance) C4'-P energy: -137.741 bonds (distance) P-C4' energy: -128.601 flat angles C4'-P-C4' energy: -160.370 flat angles P-C4'-P energy: -118.428 tors. eta vs tors. theta energy: -228.845 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2576.034180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.034180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.649628 (E_RNA) where: Base-Base interactions energy: -1844.305 where: short stacking energy: -777.269 Base-Backbone interact. energy: -1.742 local terms energy: -737.602794 where: bonds (distance) C4'-P energy: -124.879 bonds (distance) P-C4' energy: -138.121 flat angles C4'-P-C4' energy: -145.561 flat angles P-C4'-P energy: -103.004 tors. eta vs tors. theta energy: -226.038 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -2509.740946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.740946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.389963 (E_RNA) where: Base-Base interactions energy: -1819.411 where: short stacking energy: -762.171 Base-Backbone interact. energy: 1.684 local terms energy: -702.663289 where: bonds (distance) C4'-P energy: -107.534 bonds (distance) P-C4' energy: -121.237 flat angles C4'-P-C4' energy: -146.329 flat angles P-C4'-P energy: -105.723 tors. eta vs tors. theta energy: -221.840 Dist. restrs. and SS energy: 10.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -2470.660496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.660496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.889059 (E_RNA) where: Base-Base interactions energy: -1765.307 where: short stacking energy: -737.823 Base-Backbone interact. energy: -1.903 local terms energy: -711.679080 where: bonds (distance) C4'-P energy: -108.188 bonds (distance) P-C4' energy: -135.088 flat angles C4'-P-C4' energy: -148.949 flat angles P-C4'-P energy: -110.940 tors. eta vs tors. theta energy: -208.514 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: 217 Temperature: 1.200000 Total energy: -2353.229372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.229372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.827899 (E_RNA) where: Base-Base interactions energy: -1693.648 where: short stacking energy: -687.033 Base-Backbone interact. energy: 2.620 local terms energy: -669.799865 where: bonds (distance) C4'-P energy: -108.116 bonds (distance) P-C4' energy: -123.971 flat angles C4'-P-C4' energy: -127.050 flat angles P-C4'-P energy: -102.786 tors. eta vs tors. theta energy: -207.877 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -2292.505521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.505521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.047867 (E_RNA) where: Base-Base interactions energy: -1651.351 where: short stacking energy: -674.630 Base-Backbone interact. energy: -1.054 local terms energy: -642.642345 where: bonds (distance) C4'-P energy: -112.365 bonds (distance) P-C4' energy: -115.089 flat angles C4'-P-C4' energy: -130.511 flat angles P-C4'-P energy: -84.951 tors. eta vs tors. theta energy: -199.727 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -2172.186807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.186807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.065538 (E_RNA) where: Base-Base interactions energy: -1599.104 where: short stacking energy: -660.232 Base-Backbone interact. energy: 2.462 local terms energy: -593.423915 where: bonds (distance) C4'-P energy: -104.082 bonds (distance) P-C4' energy: -110.142 flat angles C4'-P-C4' energy: -136.015 flat angles P-C4'-P energy: -73.600 tors. eta vs tors. theta energy: -169.585 Dist. restrs. and SS energy: 17.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -2027.851748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.851748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.601186 (E_RNA) where: Base-Base interactions energy: -1489.091 where: short stacking energy: -602.834 Base-Backbone interact. energy: 4.579 local terms energy: -550.089199 where: bonds (distance) C4'-P energy: -101.472 bonds (distance) P-C4' energy: -104.254 flat angles C4'-P-C4' energy: -111.226 flat angles P-C4'-P energy: -67.102 tors. eta vs tors. theta energy: -166.035 Dist. restrs. and SS energy: 6.749 (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: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2766.489539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.489539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.020095 (E_RNA) where: Base-Base interactions energy: -1942.292 where: short stacking energy: -825.094 Base-Backbone interact. energy: -2.336 local terms energy: -823.392661 where: bonds (distance) C4'-P energy: -150.417 bonds (distance) P-C4' energy: -134.059 flat angles C4'-P-C4' energy: -167.898 flat angles P-C4'-P energy: -122.387 tors. eta vs tors. theta energy: -248.632 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2730.835663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.835663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.391041 (E_RNA) where: Base-Base interactions energy: -1954.083 where: short stacking energy: -810.661 Base-Backbone interact. energy: 0.357 local terms energy: -779.664897 where: bonds (distance) C4'-P energy: -139.744 bonds (distance) P-C4' energy: -128.007 flat angles C4'-P-C4' energy: -163.036 flat angles P-C4'-P energy: -118.009 tors. eta vs tors. theta energy: -230.869 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2643.881341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.881341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.836120 (E_RNA) where: Base-Base interactions energy: -1901.866 where: short stacking energy: -807.463 Base-Backbone interact. energy: 1.036 local terms energy: -747.006114 where: bonds (distance) C4'-P energy: -139.609 bonds (distance) P-C4' energy: -134.615 flat angles C4'-P-C4' energy: -135.989 flat angles P-C4'-P energy: -103.405 tors. eta vs tors. theta energy: -233.389 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2570.965780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.965780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.035423 (E_RNA) where: Base-Base interactions energy: -1830.740 where: short stacking energy: -788.411 Base-Backbone interact. energy: 1.508 local terms energy: -751.802685 where: bonds (distance) C4'-P energy: -125.448 bonds (distance) P-C4' energy: -136.292 flat angles C4'-P-C4' energy: -161.980 flat angles P-C4'-P energy: -105.871 tors. eta vs tors. theta energy: -222.212 Dist. restrs. and SS energy: 10.070 (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: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -2534.195685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.195685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.502837 (E_RNA) where: Base-Base interactions energy: -1791.115 where: short stacking energy: -761.880 Base-Backbone interact. energy: 0.595 local terms energy: -756.982375 where: bonds (distance) C4'-P energy: -139.659 bonds (distance) P-C4' energy: -128.119 flat angles C4'-P-C4' energy: -162.576 flat angles P-C4'-P energy: -105.001 tors. eta vs tors. theta energy: -221.628 Dist. restrs. and SS energy: 13.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -2466.508280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.508280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.761728 (E_RNA) where: Base-Base interactions energy: -1764.971 where: short stacking energy: -716.890 Base-Backbone interact. energy: -0.102 local terms energy: -708.689102 where: bonds (distance) C4'-P energy: -127.496 bonds (distance) P-C4' energy: -137.112 flat angles C4'-P-C4' energy: -136.741 flat angles P-C4'-P energy: -96.365 tors. eta vs tors. theta energy: -210.975 Dist. restrs. and SS energy: 7.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -2359.933952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.933952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.259925 (E_RNA) where: Base-Base interactions energy: -1711.399 where: short stacking energy: -696.072 Base-Backbone interact. energy: 0.842 local terms energy: -658.702611 where: bonds (distance) C4'-P energy: -125.892 bonds (distance) P-C4' energy: -117.165 flat angles C4'-P-C4' energy: -145.571 flat angles P-C4'-P energy: -72.116 tors. eta vs tors. theta energy: -197.958 Dist. restrs. and SS energy: 9.326 (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: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -2326.172996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.172996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.115777 (E_RNA) where: Base-Base interactions energy: -1710.613 where: short stacking energy: -681.098 Base-Backbone interact. energy: -1.309 local terms energy: -619.193555 where: bonds (distance) C4'-P energy: -87.418 bonds (distance) P-C4' energy: -116.715 flat angles C4'-P-C4' energy: -148.295 flat angles P-C4'-P energy: -84.428 tors. eta vs tors. theta energy: -182.338 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -2205.303088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.303088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.304629 (E_RNA) where: Base-Base interactions energy: -1614.066 where: short stacking energy: -676.219 Base-Backbone interact. energy: 0.206 local terms energy: -604.444241 where: bonds (distance) C4'-P energy: -100.954 bonds (distance) P-C4' energy: -105.610 flat angles C4'-P-C4' energy: -139.361 flat angles P-C4'-P energy: -76.830 tors. eta vs tors. theta energy: -181.689 Dist. restrs. and SS energy: 13.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -2041.568577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.568577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.154845 (E_RNA) where: Base-Base interactions energy: -1470.959 where: short stacking energy: -574.953 Base-Backbone interact. energy: -3.598 local terms energy: -583.597319 where: bonds (distance) C4'-P energy: -112.349 bonds (distance) P-C4' energy: -111.784 flat angles C4'-P-C4' energy: -128.827 flat angles P-C4'-P energy: -73.034 tors. eta vs tors. theta energy: -157.604 Dist. restrs. and SS energy: 16.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2786.811767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.811767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.446983 (E_RNA) where: Base-Base interactions energy: -1975.820 where: short stacking energy: -846.218 Base-Backbone interact. energy: -3.605 local terms energy: -809.021392 where: bonds (distance) C4'-P energy: -134.220 bonds (distance) P-C4' energy: -150.686 flat angles C4'-P-C4' energy: -175.737 flat angles P-C4'-P energy: -111.315 tors. eta vs tors. theta energy: -237.063 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2742.026324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.026324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.081272 (E_RNA) where: Base-Base interactions energy: -1941.967 where: short stacking energy: -827.020 Base-Backbone interact. energy: -2.474 local terms energy: -800.641241 where: bonds (distance) C4'-P energy: -125.727 bonds (distance) P-C4' energy: -146.269 flat angles C4'-P-C4' energy: -171.846 flat angles P-C4'-P energy: -110.926 tors. eta vs tors. theta energy: -245.874 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2665.667459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.667459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.731265 (E_RNA) where: Base-Base interactions energy: -1918.559 where: short stacking energy: -793.423 Base-Backbone interact. energy: -1.078 local terms energy: -749.094193 where: bonds (distance) C4'-P energy: -128.763 bonds (distance) P-C4' energy: -125.764 flat angles C4'-P-C4' energy: -165.862 flat angles P-C4'-P energy: -98.045 tors. eta vs tors. theta energy: -230.659 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2570.691841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.691841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.914325 (E_RNA) where: Base-Base interactions energy: -1820.107 where: short stacking energy: -768.167 Base-Backbone interact. energy: -2.920 local terms energy: -754.887193 where: bonds (distance) C4'-P energy: -133.678 bonds (distance) P-C4' energy: -121.018 flat angles C4'-P-C4' energy: -163.714 flat angles P-C4'-P energy: -108.182 tors. eta vs tors. theta energy: -228.295 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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -2525.004865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.004865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.235911 (E_RNA) where: Base-Base interactions energy: -1823.159 where: short stacking energy: -772.152 Base-Backbone interact. energy: -0.276 local terms energy: -708.800888 where: bonds (distance) C4'-P energy: -110.907 bonds (distance) P-C4' energy: -115.104 flat angles C4'-P-C4' energy: -164.815 flat angles P-C4'-P energy: -93.046 tors. eta vs tors. theta energy: -224.929 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -2487.964353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.964353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.511094 (E_RNA) where: Base-Base interactions energy: -1798.879 where: short stacking energy: -733.212 Base-Backbone interact. energy: -0.030 local terms energy: -696.602250 where: bonds (distance) C4'-P energy: -116.688 bonds (distance) P-C4' energy: -133.570 flat angles C4'-P-C4' energy: -148.080 flat angles P-C4'-P energy: -95.037 tors. eta vs tors. theta energy: -203.228 Dist. restrs. and SS energy: 7.547 (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: 219 Temperature: 1.200000 Total energy: -2353.227521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.227521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.530166 (E_RNA) where: Base-Base interactions energy: -1692.583 where: short stacking energy: -697.621 Base-Backbone interact. energy: -3.692 local terms energy: -661.255492 where: bonds (distance) C4'-P energy: -112.662 bonds (distance) P-C4' energy: -113.355 flat angles C4'-P-C4' energy: -137.889 flat angles P-C4'-P energy: -95.112 tors. eta vs tors. theta energy: -202.239 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -2284.855245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.855245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.052715 (E_RNA) where: Base-Base interactions energy: -1648.637 where: short stacking energy: -677.989 Base-Backbone interact. energy: 1.117 local terms energy: -640.533250 where: bonds (distance) C4'-P energy: -112.328 bonds (distance) P-C4' energy: -114.239 flat angles C4'-P-C4' energy: -140.325 flat angles P-C4'-P energy: -76.066 tors. eta vs tors. theta energy: -197.575 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -2193.107964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.107964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.569833 (E_RNA) where: Base-Base interactions energy: -1611.790 where: short stacking energy: -646.633 Base-Backbone interact. energy: -2.469 local terms energy: -597.311700 where: bonds (distance) C4'-P energy: -98.342 bonds (distance) P-C4' energy: -100.403 flat angles C4'-P-C4' energy: -138.872 flat angles P-C4'-P energy: -78.263 tors. eta vs tors. theta energy: -181.430 Dist. restrs. and SS energy: 18.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -2084.093874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.093874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.227186 (E_RNA) where: Base-Base interactions energy: -1502.731 where: short stacking energy: -624.237 Base-Backbone interact. energy: -0.509 local terms energy: -590.986969 where: bonds (distance) C4'-P energy: -110.412 bonds (distance) P-C4' energy: -101.519 flat angles C4'-P-C4' energy: -142.132 flat angles P-C4'-P energy: -76.455 tors. eta vs tors. theta energy: -160.468 Dist. restrs. and SS energy: 10.133 (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: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2770.558631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.558631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.188208 (E_RNA) where: Base-Base interactions energy: -1963.633 where: short stacking energy: -827.907 Base-Backbone interact. energy: -2.524 local terms energy: -807.031617 where: bonds (distance) C4'-P energy: -143.934 bonds (distance) P-C4' energy: -138.904 flat angles C4'-P-C4' energy: -164.246 flat angles P-C4'-P energy: -123.607 tors. eta vs tors. theta energy: -236.340 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2709.963302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.963302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.908405 (E_RNA) where: Base-Base interactions energy: -1919.743 where: short stacking energy: -792.723 Base-Backbone interact. energy: -2.342 local terms energy: -790.823878 where: bonds (distance) C4'-P energy: -135.872 bonds (distance) P-C4' energy: -137.794 flat angles C4'-P-C4' energy: -165.951 flat angles P-C4'-P energy: -117.083 tors. eta vs tors. theta energy: -234.123 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2635.891502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.891502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.589525 (E_RNA) where: Base-Base interactions energy: -1871.795 where: short stacking energy: -774.974 Base-Backbone interact. energy: -3.015 local terms energy: -763.779478 where: bonds (distance) C4'-P energy: -137.203 bonds (distance) P-C4' energy: -146.352 flat angles C4'-P-C4' energy: -150.119 flat angles P-C4'-P energy: -111.443 tors. eta vs tors. theta energy: -218.662 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2583.286662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.286662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.408610 (E_RNA) where: Base-Base interactions energy: -1863.991 where: short stacking energy: -777.718 Base-Backbone interact. energy: -1.021 local terms energy: -725.396637 where: bonds (distance) C4'-P energy: -124.845 bonds (distance) P-C4' energy: -116.032 flat angles C4'-P-C4' energy: -153.322 flat angles P-C4'-P energy: -110.637 tors. eta vs tors. theta energy: -220.561 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -2559.427522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.427522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.633519 (E_RNA) where: Base-Base interactions energy: -1825.905 where: short stacking energy: -758.775 Base-Backbone interact. energy: -1.318 local terms energy: -742.410771 where: bonds (distance) C4'-P energy: -126.443 bonds (distance) P-C4' energy: -129.424 flat angles C4'-P-C4' energy: -155.938 flat angles P-C4'-P energy: -105.786 tors. eta vs tors. theta energy: -224.819 Dist. restrs. and SS energy: 10.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -2450.995614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.995614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.304829 (E_RNA) where: Base-Base interactions energy: -1773.932 where: short stacking energy: -736.291 Base-Backbone interact. energy: -0.569 local terms energy: -683.803480 where: bonds (distance) C4'-P energy: -114.196 bonds (distance) P-C4' energy: -115.375 flat angles C4'-P-C4' energy: -147.945 flat angles P-C4'-P energy: -89.831 tors. eta vs tors. theta energy: -216.457 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -2392.371689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.371689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.078873 (E_RNA) where: Base-Base interactions energy: -1724.144 where: short stacking energy: -711.803 Base-Backbone interact. energy: 0.430 local terms energy: -672.364928 where: bonds (distance) C4'-P energy: -117.863 bonds (distance) P-C4' energy: -110.574 flat angles C4'-P-C4' energy: -137.463 flat angles P-C4'-P energy: -94.994 tors. eta vs tors. theta energy: -211.470 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -2305.160231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.160231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.548647 (E_RNA) where: Base-Base interactions energy: -1640.710 where: short stacking energy: -671.665 Base-Backbone interact. energy: 0.823 local terms energy: -670.661607 where: bonds (distance) C4'-P energy: -145.333 bonds (distance) P-C4' energy: -118.645 flat angles C4'-P-C4' energy: -133.433 flat angles P-C4'-P energy: -80.763 tors. eta vs tors. theta energy: -192.488 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -2207.156416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.156416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.517272 (E_RNA) where: Base-Base interactions energy: -1621.033 where: short stacking energy: -648.891 Base-Backbone interact. energy: 1.139 local terms energy: -604.623208 where: bonds (distance) C4'-P energy: -100.441 bonds (distance) P-C4' energy: -115.804 flat angles C4'-P-C4' energy: -124.912 flat angles P-C4'-P energy: -79.793 tors. eta vs tors. theta energy: -183.674 Dist. restrs. and SS energy: 17.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -2045.750661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.750661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.002585 (E_RNA) where: Base-Base interactions energy: -1498.289 where: short stacking energy: -615.184 Base-Backbone interact. energy: 0.254 local terms energy: -555.968069 where: bonds (distance) C4'-P energy: -125.891 bonds (distance) P-C4' energy: -85.125 flat angles C4'-P-C4' energy: -120.889 flat angles P-C4'-P energy: -72.404 tors. eta vs tors. theta energy: -151.659 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: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2765.491431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.491431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.225329 (E_RNA) where: Base-Base interactions energy: -1964.186 where: short stacking energy: -834.869 Base-Backbone interact. energy: 3.955 local terms energy: -806.993857 where: bonds (distance) C4'-P energy: -144.179 bonds (distance) P-C4' energy: -141.662 flat angles C4'-P-C4' energy: -170.877 flat angles P-C4'-P energy: -112.093 tors. eta vs tors. theta energy: -238.183 Dist. restrs. and SS energy: 1.734 (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: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2720.261566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.261566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.800249 (E_RNA) where: Base-Base interactions energy: -1924.830 where: short stacking energy: -792.840 Base-Backbone interact. energy: -2.558 local terms energy: -796.411576 where: bonds (distance) C4'-P energy: -153.266 bonds (distance) P-C4' energy: -143.899 flat angles C4'-P-C4' energy: -158.626 flat angles P-C4'-P energy: -108.374 tors. eta vs tors. theta energy: -232.246 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2667.956289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.956289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.798051 (E_RNA) where: Base-Base interactions energy: -1904.103 where: short stacking energy: -796.254 Base-Backbone interact. energy: -2.492 local terms energy: -766.204042 where: bonds (distance) C4'-P energy: -130.118 bonds (distance) P-C4' energy: -126.741 flat angles C4'-P-C4' energy: -156.395 flat angles P-C4'-P energy: -118.926 tors. eta vs tors. theta energy: -234.024 Dist. restrs. and SS energy: 4.842 (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: 221 Temperature: 1.050000 Total energy: -2570.751937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.751937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.262610 (E_RNA) where: Base-Base interactions energy: -1833.397 where: short stacking energy: -770.918 Base-Backbone interact. energy: 0.038 local terms energy: -746.903454 where: bonds (distance) C4'-P energy: -132.708 bonds (distance) P-C4' energy: -127.767 flat angles C4'-P-C4' energy: -155.096 flat angles P-C4'-P energy: -103.860 tors. eta vs tors. theta energy: -227.473 Dist. restrs. and SS energy: 9.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -2558.025580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.025580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.579065 (E_RNA) where: Base-Base interactions energy: -1819.123 where: short stacking energy: -745.420 Base-Backbone interact. energy: 1.006 local terms energy: -747.461445 where: bonds (distance) C4'-P energy: -136.186 bonds (distance) P-C4' energy: -136.623 flat angles C4'-P-C4' energy: -154.173 flat angles P-C4'-P energy: -99.269 tors. eta vs tors. theta energy: -221.211 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -2457.369707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.369707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.227630 (E_RNA) where: Base-Base interactions energy: -1769.437 where: short stacking energy: -732.305 Base-Backbone interact. energy: -2.040 local terms energy: -695.750636 where: bonds (distance) C4'-P energy: -105.921 bonds (distance) P-C4' energy: -137.352 flat angles C4'-P-C4' energy: -140.404 flat angles P-C4'-P energy: -102.762 tors. eta vs tors. theta energy: -209.311 Dist. restrs. and SS energy: 9.858 (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: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -2397.981342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.981342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.972440 (E_RNA) where: Base-Base interactions energy: -1724.505 where: short stacking energy: -723.052 Base-Backbone interact. energy: 0.421 local terms energy: -676.888956 where: bonds (distance) C4'-P energy: -111.994 bonds (distance) P-C4' energy: -117.923 flat angles C4'-P-C4' energy: -143.912 flat angles P-C4'-P energy: -98.882 tors. eta vs tors. theta energy: -204.179 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -2301.951570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.951570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.923574 (E_RNA) where: Base-Base interactions energy: -1673.271 where: short stacking energy: -680.221 Base-Backbone interact. energy: -0.625 local terms energy: -631.027624 where: bonds (distance) C4'-P energy: -111.488 bonds (distance) P-C4' energy: -95.625 flat angles C4'-P-C4' energy: -144.722 flat angles P-C4'-P energy: -93.255 tors. eta vs tors. theta energy: -185.936 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -2235.896089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.896089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.881106 (E_RNA) where: Base-Base interactions energy: -1610.708 where: short stacking energy: -671.607 Base-Backbone interact. energy: 0.598 local terms energy: -643.771075 where: bonds (distance) C4'-P energy: -108.854 bonds (distance) P-C4' energy: -111.275 flat angles C4'-P-C4' energy: -146.304 flat angles P-C4'-P energy: -81.489 tors. eta vs tors. theta energy: -195.849 Dist. restrs. and SS energy: 17.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -2055.797478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.797478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.452310 (E_RNA) where: Base-Base interactions energy: -1473.356 where: short stacking energy: -598.045 Base-Backbone interact. energy: -2.208 local terms energy: -591.888050 where: bonds (distance) C4'-P energy: -94.085 bonds (distance) P-C4' energy: -122.176 flat angles C4'-P-C4' energy: -134.083 flat angles P-C4'-P energy: -70.481 tors. eta vs tors. theta energy: -171.063 Dist. restrs. and SS energy: 11.655 (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: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2757.214784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.214784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.153185 (E_RNA) where: Base-Base interactions energy: -1946.154 where: short stacking energy: -822.770 Base-Backbone interact. energy: -4.120 local terms energy: -809.878759 where: bonds (distance) C4'-P energy: -133.645 bonds (distance) P-C4' energy: -146.848 flat angles C4'-P-C4' energy: -168.453 flat angles P-C4'-P energy: -125.045 tors. eta vs tors. theta energy: -235.888 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: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2733.581616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.581616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.435231 (E_RNA) where: Base-Base interactions energy: -1960.944 where: short stacking energy: -839.672 Base-Backbone interact. energy: -2.819 local terms energy: -772.672174 where: bonds (distance) C4'-P energy: -126.761 bonds (distance) P-C4' energy: -131.779 flat angles C4'-P-C4' energy: -161.033 flat angles P-C4'-P energy: -111.687 tors. eta vs tors. theta energy: -241.412 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2627.292276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.292276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.031885 (E_RNA) where: Base-Base interactions energy: -1853.814 where: short stacking energy: -789.018 Base-Backbone interact. energy: -4.062 local terms energy: -775.156008 where: bonds (distance) C4'-P energy: -132.822 bonds (distance) P-C4' energy: -141.817 flat angles C4'-P-C4' energy: -168.299 flat angles P-C4'-P energy: -105.948 tors. eta vs tors. theta energy: -226.270 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: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2599.266384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.266384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.302799 (E_RNA) where: Base-Base interactions energy: -1849.299 where: short stacking energy: -788.366 Base-Backbone interact. energy: -1.444 local terms energy: -758.559962 where: bonds (distance) C4'-P energy: -140.411 bonds (distance) P-C4' energy: -123.672 flat angles C4'-P-C4' energy: -154.952 flat angles P-C4'-P energy: -111.052 tors. eta vs tors. theta energy: -228.472 Dist. restrs. and SS energy: 10.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -2538.987101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.987101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.741888 (E_RNA) where: Base-Base interactions energy: -1840.746 where: short stacking energy: -790.959 Base-Backbone interact. energy: -1.984 local terms energy: -704.011794 where: bonds (distance) C4'-P energy: -107.500 bonds (distance) P-C4' energy: -131.267 flat angles C4'-P-C4' energy: -152.567 flat angles P-C4'-P energy: -88.034 tors. eta vs tors. theta energy: -224.642 Dist. restrs. and SS energy: 7.755 (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: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -2462.020416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.020416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.657566 (E_RNA) where: Base-Base interactions energy: -1788.267 where: short stacking energy: -740.490 Base-Backbone interact. energy: 6.132 local terms energy: -687.522396 where: bonds (distance) C4'-P energy: -125.774 bonds (distance) P-C4' energy: -104.215 flat angles C4'-P-C4' energy: -148.144 flat angles P-C4'-P energy: -100.347 tors. eta vs tors. theta energy: -209.043 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: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -2437.301301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.301301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.637326 (E_RNA) where: Base-Base interactions energy: -1725.124 where: short stacking energy: -701.100 Base-Backbone interact. energy: 5.587 local terms energy: -721.100395 where: bonds (distance) C4'-P energy: -130.368 bonds (distance) P-C4' energy: -140.533 flat angles C4'-P-C4' energy: -151.972 flat angles P-C4'-P energy: -97.277 tors. eta vs tors. theta energy: -200.950 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: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -2326.749534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.749534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.014252 (E_RNA) where: Base-Base interactions energy: -1730.277 where: short stacking energy: -708.671 Base-Backbone interact. energy: -1.986 local terms energy: -600.750805 where: bonds (distance) C4'-P energy: -96.344 bonds (distance) P-C4' energy: -102.979 flat angles C4'-P-C4' energy: -146.236 flat angles P-C4'-P energy: -63.400 tors. eta vs tors. theta energy: -191.791 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: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -2258.848301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.848301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.457138 (E_RNA) where: Base-Base interactions energy: -1630.661 where: short stacking energy: -678.508 Base-Backbone interact. energy: 1.067 local terms energy: -639.863928 where: bonds (distance) C4'-P energy: -115.704 bonds (distance) P-C4' energy: -108.147 flat angles C4'-P-C4' energy: -137.539 flat angles P-C4'-P energy: -80.388 tors. eta vs tors. theta energy: -198.085 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: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -2059.934372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.934372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.046114 (E_RNA) where: Base-Base interactions energy: -1490.997 where: short stacking energy: -608.609 Base-Backbone interact. energy: -5.308 local terms energy: -572.741396 where: bonds (distance) C4'-P energy: -83.946 bonds (distance) P-C4' energy: -120.609 flat angles C4'-P-C4' energy: -126.747 flat angles P-C4'-P energy: -75.808 tors. eta vs tors. theta energy: -165.631 Dist. restrs. and SS energy: 9.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2818.205123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.205123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.534944 (E_RNA) where: Base-Base interactions energy: -2003.893 where: short stacking energy: -829.309 Base-Backbone interact. energy: -2.074 local terms energy: -815.568040 where: bonds (distance) C4'-P energy: -152.737 bonds (distance) P-C4' energy: -153.624 flat angles C4'-P-C4' energy: -164.786 flat angles P-C4'-P energy: -114.880 tors. eta vs tors. theta energy: -229.541 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2756.391237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.391237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.106337 (E_RNA) where: Base-Base interactions energy: -1972.697 where: short stacking energy: -824.408 Base-Backbone interact. energy: -4.191 local terms energy: -781.218001 where: bonds (distance) C4'-P energy: -143.881 bonds (distance) P-C4' energy: -138.440 flat angles C4'-P-C4' energy: -149.538 flat angles P-C4'-P energy: -115.748 tors. eta vs tors. theta energy: -233.610 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2662.024020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.024020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.840154 (E_RNA) where: Base-Base interactions energy: -1902.394 where: short stacking energy: -792.414 Base-Backbone interact. energy: -1.544 local terms energy: -761.902409 where: bonds (distance) C4'-P energy: -141.072 bonds (distance) P-C4' energy: -136.904 flat angles C4'-P-C4' energy: -161.123 flat angles P-C4'-P energy: -102.547 tors. eta vs tors. theta energy: -220.256 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: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2567.741527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.741527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.452848 (E_RNA) where: Base-Base interactions energy: -1853.623 where: short stacking energy: -761.997 Base-Backbone interact. energy: -2.180 local terms energy: -721.650165 where: bonds (distance) C4'-P energy: -119.949 bonds (distance) P-C4' energy: -120.087 flat angles C4'-P-C4' energy: -164.599 flat angles P-C4'-P energy: -92.857 tors. eta vs tors. theta energy: -224.157 Dist. restrs. and SS energy: 9.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -2536.469279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.469279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.292721 (E_RNA) where: Base-Base interactions energy: -1822.634 where: short stacking energy: -750.622 Base-Backbone interact. energy: -2.969 local terms energy: -719.689835 where: bonds (distance) C4'-P energy: -123.986 bonds (distance) P-C4' energy: -117.105 flat angles C4'-P-C4' energy: -153.294 flat angles P-C4'-P energy: -101.793 tors. eta vs tors. theta energy: -223.512 Dist. restrs. and SS energy: 8.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -2465.980375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.980375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.953834 (E_RNA) where: Base-Base interactions energy: -1764.957 where: short stacking energy: -721.307 Base-Backbone interact. energy: -5.466 local terms energy: -703.530831 where: bonds (distance) C4'-P energy: -105.560 bonds (distance) P-C4' energy: -117.229 flat angles C4'-P-C4' energy: -153.971 flat angles P-C4'-P energy: -108.091 tors. eta vs tors. theta energy: -218.679 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -2347.301625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.301625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.076463 (E_RNA) where: Base-Base interactions energy: -1678.725 where: short stacking energy: -683.829 Base-Backbone interact. energy: -0.026 local terms energy: -674.325370 where: bonds (distance) C4'-P energy: -112.337 bonds (distance) P-C4' energy: -122.519 flat angles C4'-P-C4' energy: -147.766 flat angles P-C4'-P energy: -85.321 tors. eta vs tors. theta energy: -206.382 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -2285.862038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.862038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.034330 (E_RNA) where: Base-Base interactions energy: -1666.811 where: short stacking energy: -658.945 Base-Backbone interact. energy: -1.291 local terms energy: -622.932556 where: bonds (distance) C4'-P energy: -94.463 bonds (distance) P-C4' energy: -120.057 flat angles C4'-P-C4' energy: -123.317 flat angles P-C4'-P energy: -92.423 tors. eta vs tors. theta energy: -192.672 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -2169.290633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.290633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.563857 (E_RNA) where: Base-Base interactions energy: -1578.317 where: short stacking energy: -647.690 Base-Backbone interact. energy: 0.584 local terms energy: -611.830749 where: bonds (distance) C4'-P energy: -101.321 bonds (distance) P-C4' energy: -123.218 flat angles C4'-P-C4' energy: -136.725 flat angles P-C4'-P energy: -76.633 tors. eta vs tors. theta energy: -173.934 Dist. restrs. and SS energy: 20.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -2093.486129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.486129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.196905 (E_RNA) where: Base-Base interactions energy: -1500.333 where: short stacking energy: -612.273 Base-Backbone interact. energy: 2.931 local terms energy: -609.795197 where: bonds (distance) C4'-P energy: -111.655 bonds (distance) P-C4' energy: -109.173 flat angles C4'-P-C4' energy: -134.163 flat angles P-C4'-P energy: -84.802 tors. eta vs tors. theta energy: -170.002 Dist. restrs. and SS energy: 13.711 (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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2785.939650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.939650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.783955 (E_RNA) where: Base-Base interactions energy: -1991.135 where: short stacking energy: -827.363 Base-Backbone interact. energy: -3.315 local terms energy: -793.334154 where: bonds (distance) C4'-P energy: -135.693 bonds (distance) P-C4' energy: -135.602 flat angles C4'-P-C4' energy: -170.856 flat angles P-C4'-P energy: -114.856 tors. eta vs tors. theta energy: -236.328 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2740.091725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.091725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.924632 (E_RNA) where: Base-Base interactions energy: -1954.075 where: short stacking energy: -831.523 Base-Backbone interact. energy: -1.694 local terms energy: -787.155275 where: bonds (distance) C4'-P energy: -133.931 bonds (distance) P-C4' energy: -138.597 flat angles C4'-P-C4' energy: -151.808 flat angles P-C4'-P energy: -119.236 tors. eta vs tors. theta energy: -243.583 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2652.406033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.406033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.587665 (E_RNA) where: Base-Base interactions energy: -1887.034 where: short stacking energy: -785.331 Base-Backbone interact. energy: -3.549 local terms energy: -767.004642 where: bonds (distance) C4'-P energy: -135.946 bonds (distance) P-C4' energy: -137.117 flat angles C4'-P-C4' energy: -159.552 flat angles P-C4'-P energy: -102.361 tors. eta vs tors. theta energy: -232.029 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2553.252186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.252186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.796987 (E_RNA) where: Base-Base interactions energy: -1820.515 where: short stacking energy: -754.143 Base-Backbone interact. energy: -0.518 local terms energy: -742.763479 where: bonds (distance) C4'-P energy: -141.003 bonds (distance) P-C4' energy: -130.585 flat angles C4'-P-C4' energy: -151.630 flat angles P-C4'-P energy: -102.725 tors. eta vs tors. theta energy: -216.819 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -2524.470254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.470254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.153401 (E_RNA) where: Base-Base interactions energy: -1776.412 where: short stacking energy: -725.760 Base-Backbone interact. energy: -2.192 local terms energy: -754.550113 where: bonds (distance) C4'-P energy: -140.136 bonds (distance) P-C4' energy: -135.248 flat angles C4'-P-C4' energy: -157.912 flat angles P-C4'-P energy: -98.199 tors. eta vs tors. theta energy: -223.055 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -2472.796147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.796147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.742717 (E_RNA) where: Base-Base interactions energy: -1769.752 where: short stacking energy: -755.073 Base-Backbone interact. energy: 0.527 local terms energy: -710.517528 where: bonds (distance) C4'-P energy: -109.139 bonds (distance) P-C4' energy: -137.347 flat angles C4'-P-C4' energy: -145.285 flat angles P-C4'-P energy: -102.957 tors. eta vs tors. theta energy: -215.789 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -2345.049386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.049386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.098808 (E_RNA) where: Base-Base interactions energy: -1716.887 where: short stacking energy: -696.197 Base-Backbone interact. energy: -4.466 local terms energy: -629.746417 where: bonds (distance) C4'-P energy: -122.403 bonds (distance) P-C4' energy: -113.301 flat angles C4'-P-C4' energy: -117.468 flat angles P-C4'-P energy: -86.757 tors. eta vs tors. theta energy: -189.817 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -2340.038836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.038836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.186099 (E_RNA) where: Base-Base interactions energy: -1701.135 where: short stacking energy: -702.109 Base-Backbone interact. energy: -2.736 local terms energy: -641.315058 where: bonds (distance) C4'-P energy: -113.668 bonds (distance) P-C4' energy: -114.322 flat angles C4'-P-C4' energy: -138.342 flat angles P-C4'-P energy: -81.965 tors. eta vs tors. theta energy: -193.018 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -2180.246465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.246465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.250869 (E_RNA) where: Base-Base interactions energy: -1601.525 where: short stacking energy: -649.066 Base-Backbone interact. energy: 1.808 local terms energy: -596.534557 where: bonds (distance) C4'-P energy: -120.110 bonds (distance) P-C4' energy: -109.496 flat angles C4'-P-C4' energy: -125.345 flat angles P-C4'-P energy: -71.960 tors. eta vs tors. theta energy: -169.623 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: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -2094.939420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.939420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.790090 (E_RNA) where: Base-Base interactions energy: -1529.607 where: short stacking energy: -643.734 Base-Backbone interact. energy: 0.484 local terms energy: -573.667598 where: bonds (distance) C4'-P energy: -80.234 bonds (distance) P-C4' energy: -102.063 flat angles C4'-P-C4' energy: -139.979 flat angles P-C4'-P energy: -77.976 tors. eta vs tors. theta energy: -173.416 Dist. restrs. and SS energy: 7.851 (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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2770.001765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.001765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.060040 (E_RNA) where: Base-Base interactions energy: -1966.838 where: short stacking energy: -813.827 Base-Backbone interact. energy: -2.269 local terms energy: -804.953095 where: bonds (distance) C4'-P energy: -149.022 bonds (distance) P-C4' energy: -145.880 flat angles C4'-P-C4' energy: -174.982 flat angles P-C4'-P energy: -110.672 tors. eta vs tors. theta energy: -224.397 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2711.572599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.572599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.556898 (E_RNA) where: Base-Base interactions energy: -1925.956 where: short stacking energy: -812.485 Base-Backbone interact. energy: -1.731 local terms energy: -787.869248 where: bonds (distance) C4'-P energy: -140.274 bonds (distance) P-C4' energy: -132.440 flat angles C4'-P-C4' energy: -180.293 flat angles P-C4'-P energy: -103.783 tors. eta vs tors. theta energy: -231.079 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: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2689.516629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.516629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.668258 (E_RNA) where: Base-Base interactions energy: -1912.035 where: short stacking energy: -776.297 Base-Backbone interact. energy: -2.776 local terms energy: -778.857927 where: bonds (distance) C4'-P energy: -135.187 bonds (distance) P-C4' energy: -137.571 flat angles C4'-P-C4' energy: -163.655 flat angles P-C4'-P energy: -110.794 tors. eta vs tors. theta energy: -231.652 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2558.503202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.503202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.996041 (E_RNA) where: Base-Base interactions energy: -1842.348 where: short stacking energy: -767.286 Base-Backbone interact. energy: -2.548 local terms energy: -723.099324 where: bonds (distance) C4'-P energy: -138.290 bonds (distance) P-C4' energy: -119.691 flat angles C4'-P-C4' energy: -144.773 flat angles P-C4'-P energy: -101.559 tors. eta vs tors. theta energy: -218.785 Dist. restrs. and SS energy: 9.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -2516.092906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.092906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.911032 (E_RNA) where: Base-Base interactions energy: -1770.599 where: short stacking energy: -744.877 Base-Backbone interact. energy: -1.453 local terms energy: -752.858909 where: bonds (distance) C4'-P energy: -119.595 bonds (distance) P-C4' energy: -136.028 flat angles C4'-P-C4' energy: -164.511 flat angles P-C4'-P energy: -112.646 tors. eta vs tors. theta energy: -220.079 Dist. restrs. and SS energy: 8.818 (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: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -2459.853793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.853793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.380304 (E_RNA) where: Base-Base interactions energy: -1769.401 where: short stacking energy: -749.355 Base-Backbone interact. energy: -2.384 local terms energy: -695.595972 where: bonds (distance) C4'-P energy: -126.277 bonds (distance) P-C4' energy: -109.490 flat angles C4'-P-C4' energy: -148.193 flat angles P-C4'-P energy: -94.461 tors. eta vs tors. theta energy: -217.175 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: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -2364.289770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.289770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.124266 (E_RNA) where: Base-Base interactions energy: -1718.338 where: short stacking energy: -703.298 Base-Backbone interact. energy: -2.206 local terms energy: -648.580322 where: bonds (distance) C4'-P energy: -112.915 bonds (distance) P-C4' energy: -113.114 flat angles C4'-P-C4' energy: -133.705 flat angles P-C4'-P energy: -84.595 tors. eta vs tors. theta energy: -204.251 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -2333.442113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.442113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.386547 (E_RNA) where: Base-Base interactions energy: -1669.519 where: short stacking energy: -683.634 Base-Backbone interact. energy: -1.232 local terms energy: -669.635146 where: bonds (distance) C4'-P energy: -116.419 bonds (distance) P-C4' energy: -122.983 flat angles C4'-P-C4' energy: -157.917 flat angles P-C4'-P energy: -77.055 tors. eta vs tors. theta energy: -195.261 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -2157.430680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.430680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.687453 (E_RNA) where: Base-Base interactions energy: -1569.840 where: short stacking energy: -618.034 Base-Backbone interact. energy: 1.504 local terms energy: -608.351648 where: bonds (distance) C4'-P energy: -125.377 bonds (distance) P-C4' energy: -115.526 flat angles C4'-P-C4' energy: -107.298 flat angles P-C4'-P energy: -92.275 tors. eta vs tors. theta energy: -167.876 Dist. restrs. and SS energy: 19.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -2102.664890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.664890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.107976 (E_RNA) where: Base-Base interactions energy: -1496.974 where: short stacking energy: -614.414 Base-Backbone interact. energy: 2.176 local terms energy: -620.309991 where: bonds (distance) C4'-P energy: -115.831 bonds (distance) P-C4' energy: -122.984 flat angles C4'-P-C4' energy: -123.388 flat angles P-C4'-P energy: -81.385 tors. eta vs tors. theta energy: -176.722 Dist. restrs. and SS energy: 12.443 (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: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2775.361495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.361495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.295224 (E_RNA) where: Base-Base interactions energy: -1960.563 where: short stacking energy: -818.033 Base-Backbone interact. energy: -0.608 local terms energy: -818.124328 where: bonds (distance) C4'-P energy: -139.984 bonds (distance) P-C4' energy: -147.151 flat angles C4'-P-C4' energy: -183.401 flat angles P-C4'-P energy: -114.100 tors. eta vs tors. theta energy: -233.490 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2685.624863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.624863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.297153 (E_RNA) where: Base-Base interactions energy: -1898.869 where: short stacking energy: -799.996 Base-Backbone interact. energy: -2.474 local terms energy: -788.954353 where: bonds (distance) C4'-P energy: -136.445 bonds (distance) P-C4' energy: -147.065 flat angles C4'-P-C4' energy: -156.844 flat angles P-C4'-P energy: -105.261 tors. eta vs tors. theta energy: -243.339 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2644.349376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.349376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.255821 (E_RNA) where: Base-Base interactions energy: -1871.745 where: short stacking energy: -772.521 Base-Backbone interact. energy: -3.699 local terms energy: -771.812226 where: bonds (distance) C4'-P energy: -134.917 bonds (distance) P-C4' energy: -130.027 flat angles C4'-P-C4' energy: -160.055 flat angles P-C4'-P energy: -124.609 tors. eta vs tors. theta energy: -222.204 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2586.069689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.069689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.437021 (E_RNA) where: Base-Base interactions energy: -1822.372 where: short stacking energy: -768.507 Base-Backbone interact. energy: -2.063 local terms energy: -773.001800 where: bonds (distance) C4'-P energy: -134.851 bonds (distance) P-C4' energy: -133.962 flat angles C4'-P-C4' energy: -159.549 flat angles P-C4'-P energy: -111.996 tors. eta vs tors. theta energy: -232.644 Dist. restrs. and SS energy: 11.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -2523.120432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.120432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.862459 (E_RNA) where: Base-Base interactions energy: -1815.800 where: short stacking energy: -757.857 Base-Backbone interact. energy: -4.585 local terms energy: -712.477718 where: bonds (distance) C4'-P energy: -116.726 bonds (distance) P-C4' energy: -120.453 flat angles C4'-P-C4' energy: -153.072 flat angles P-C4'-P energy: -103.711 tors. eta vs tors. theta energy: -218.516 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -2447.224336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.224336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.287055 (E_RNA) where: Base-Base interactions energy: -1770.214 where: short stacking energy: -738.737 Base-Backbone interact. energy: 1.625 local terms energy: -685.697965 where: bonds (distance) C4'-P energy: -131.490 bonds (distance) P-C4' energy: -98.032 flat angles C4'-P-C4' energy: -144.833 flat angles P-C4'-P energy: -97.714 tors. eta vs tors. theta energy: -213.628 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -2396.934582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.934582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.027129 (E_RNA) where: Base-Base interactions energy: -1725.829 where: short stacking energy: -708.610 Base-Backbone interact. energy: 0.625 local terms energy: -675.822708 where: bonds (distance) C4'-P energy: -113.316 bonds (distance) P-C4' energy: -128.890 flat angles C4'-P-C4' energy: -131.227 flat angles P-C4'-P energy: -96.110 tors. eta vs tors. theta energy: -206.280 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -2293.489843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.489843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.388367 (E_RNA) where: Base-Base interactions energy: -1670.577 where: short stacking energy: -655.637 Base-Backbone interact. energy: 2.863 local terms energy: -631.675030 where: bonds (distance) C4'-P energy: -92.484 bonds (distance) P-C4' energy: -123.234 flat angles C4'-P-C4' energy: -138.569 flat angles P-C4'-P energy: -78.914 tors. eta vs tors. theta energy: -198.474 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: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -2164.837687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.837687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.100427 (E_RNA) where: Base-Base interactions energy: -1547.347 where: short stacking energy: -606.354 Base-Backbone interact. energy: -0.351 local terms energy: -636.403213 where: bonds (distance) C4'-P energy: -127.791 bonds (distance) P-C4' energy: -124.560 flat angles C4'-P-C4' energy: -133.024 flat angles P-C4'-P energy: -76.925 tors. eta vs tors. theta energy: -174.103 Dist. restrs. and SS energy: 19.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -2077.298953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.298953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.151709 (E_RNA) where: Base-Base interactions energy: -1523.179 where: short stacking energy: -629.351 Base-Backbone interact. energy: 4.826 local terms energy: -570.799139 where: bonds (distance) C4'-P energy: -77.326 bonds (distance) P-C4' energy: -108.022 flat angles C4'-P-C4' energy: -132.346 flat angles P-C4'-P energy: -71.524 tors. eta vs tors. theta energy: -181.582 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: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2761.488734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.488734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.972624 (E_RNA) where: Base-Base interactions energy: -1974.456 where: short stacking energy: -838.448 Base-Backbone interact. energy: -3.195 local terms energy: -786.320999 where: bonds (distance) C4'-P energy: -140.182 bonds (distance) P-C4' energy: -141.773 flat angles C4'-P-C4' energy: -174.963 flat angles P-C4'-P energy: -94.103 tors. eta vs tors. theta energy: -235.300 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2707.187669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.187669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.392925 (E_RNA) where: Base-Base interactions energy: -1929.654 where: short stacking energy: -803.909 Base-Backbone interact. energy: -1.534 local terms energy: -778.205138 where: bonds (distance) C4'-P energy: -119.817 bonds (distance) P-C4' energy: -145.722 flat angles C4'-P-C4' energy: -168.463 flat angles P-C4'-P energy: -106.007 tors. eta vs tors. theta energy: -238.196 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2685.047339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.047339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.228393 (E_RNA) where: Base-Base interactions energy: -1877.299 where: short stacking energy: -799.399 Base-Backbone interact. energy: -3.017 local terms energy: -806.912373 where: bonds (distance) C4'-P energy: -145.820 bonds (distance) P-C4' energy: -155.091 flat angles C4'-P-C4' energy: -161.114 flat angles P-C4'-P energy: -103.947 tors. eta vs tors. theta energy: -240.939 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2569.346340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.346340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.901695 (E_RNA) where: Base-Base interactions energy: -1851.104 where: short stacking energy: -787.097 Base-Backbone interact. energy: -1.523 local terms energy: -726.274456 where: bonds (distance) C4'-P energy: -125.656 bonds (distance) P-C4' energy: -118.928 flat angles C4'-P-C4' energy: -158.576 flat angles P-C4'-P energy: -91.285 tors. eta vs tors. theta energy: -231.830 Dist. restrs. and SS energy: 9.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -2522.518572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.518572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.958433 (E_RNA) where: Base-Base interactions energy: -1797.617 where: short stacking energy: -742.322 Base-Backbone interact. energy: -5.345 local terms energy: -727.997234 where: bonds (distance) C4'-P energy: -133.772 bonds (distance) P-C4' energy: -125.045 flat angles C4'-P-C4' energy: -149.523 flat angles P-C4'-P energy: -101.787 tors. eta vs tors. theta energy: -217.871 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -2456.422160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.422160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.331169 (E_RNA) where: Base-Base interactions energy: -1748.006 where: short stacking energy: -721.781 Base-Backbone interact. energy: -1.060 local terms energy: -711.265597 where: bonds (distance) C4'-P energy: -124.515 bonds (distance) P-C4' energy: -110.987 flat angles C4'-P-C4' energy: -157.402 flat angles P-C4'-P energy: -102.038 tors. eta vs tors. theta energy: -216.323 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -2394.786943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.786943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.156056 (E_RNA) where: Base-Base interactions energy: -1713.405 where: short stacking energy: -726.943 Base-Backbone interact. energy: -2.184 local terms energy: -687.566503 where: bonds (distance) C4'-P energy: -115.699 bonds (distance) P-C4' energy: -125.638 flat angles C4'-P-C4' energy: -141.648 flat angles P-C4'-P energy: -88.307 tors. eta vs tors. theta energy: -216.275 Dist. restrs. and SS energy: 8.369 (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: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -2268.107593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.107593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.520899 (E_RNA) where: Base-Base interactions energy: -1662.034 where: short stacking energy: -681.052 Base-Backbone interact. energy: -2.196 local terms energy: -610.290670 where: bonds (distance) C4'-P energy: -97.392 bonds (distance) P-C4' energy: -86.291 flat angles C4'-P-C4' energy: -146.067 flat angles P-C4'-P energy: -92.273 tors. eta vs tors. theta energy: -188.268 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: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -2204.879470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.879470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.251911 (E_RNA) where: Base-Base interactions energy: -1576.412 where: short stacking energy: -639.500 Base-Backbone interact. energy: -4.821 local terms energy: -643.019784 where: bonds (distance) C4'-P energy: -115.051 bonds (distance) P-C4' energy: -118.180 flat angles C4'-P-C4' energy: -141.047 flat angles P-C4'-P energy: -93.650 tors. eta vs tors. theta energy: -175.091 Dist. restrs. and SS energy: 19.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -2049.490589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.490589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.722990 (E_RNA) where: Base-Base interactions energy: -1499.697 where: short stacking energy: -609.574 Base-Backbone interact. energy: 2.091 local terms energy: -568.117214 where: bonds (distance) C4'-P energy: -104.064 bonds (distance) P-C4' energy: -93.994 flat angles C4'-P-C4' energy: -134.493 flat angles P-C4'-P energy: -69.190 tors. eta vs tors. theta energy: -166.376 Dist. restrs. and SS energy: 16.232 (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: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2788.656757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.656757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.321778 (E_RNA) where: Base-Base interactions energy: -1971.236 where: short stacking energy: -828.389 Base-Backbone interact. energy: -0.673 local terms energy: -818.413133 where: bonds (distance) C4'-P energy: -146.331 bonds (distance) P-C4' energy: -140.426 flat angles C4'-P-C4' energy: -177.017 flat angles P-C4'-P energy: -118.401 tors. eta vs tors. theta energy: -236.237 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2714.790534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.790534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.432956 (E_RNA) where: Base-Base interactions energy: -1919.656 where: short stacking energy: -810.081 Base-Backbone interact. energy: -3.306 local terms energy: -796.471580 where: bonds (distance) C4'-P energy: -146.914 bonds (distance) P-C4' energy: -142.590 flat angles C4'-P-C4' energy: -176.656 flat angles P-C4'-P energy: -98.767 tors. eta vs tors. theta energy: -231.546 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2666.942873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.942873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.502946 (E_RNA) where: Base-Base interactions energy: -1900.050 where: short stacking energy: -815.862 Base-Backbone interact. energy: -2.263 local terms energy: -767.190449 where: bonds (distance) C4'-P energy: -125.815 bonds (distance) P-C4' energy: -149.143 flat angles C4'-P-C4' energy: -159.658 flat angles P-C4'-P energy: -105.847 tors. eta vs tors. theta energy: -226.727 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2599.684903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.684903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.300484 (E_RNA) where: Base-Base interactions energy: -1859.404 where: short stacking energy: -779.361 Base-Backbone interact. energy: -2.193 local terms energy: -746.703323 where: bonds (distance) C4'-P energy: -114.289 bonds (distance) P-C4' energy: -140.627 flat angles C4'-P-C4' energy: -167.499 flat angles P-C4'-P energy: -103.754 tors. eta vs tors. theta energy: -220.534 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -2506.115394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.115394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.368733 (E_RNA) where: Base-Base interactions energy: -1779.555 where: short stacking energy: -727.684 Base-Backbone interact. energy: -0.496 local terms energy: -729.317996 where: bonds (distance) C4'-P energy: -139.200 bonds (distance) P-C4' energy: -129.538 flat angles C4'-P-C4' energy: -150.616 flat angles P-C4'-P energy: -93.640 tors. eta vs tors. theta energy: -216.325 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -2484.977298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.977298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.966736 (E_RNA) where: Base-Base interactions energy: -1805.133 where: short stacking energy: -765.509 Base-Backbone interact. energy: -1.367 local terms energy: -686.467499 where: bonds (distance) C4'-P energy: -108.322 bonds (distance) P-C4' energy: -124.330 flat angles C4'-P-C4' energy: -147.516 flat angles P-C4'-P energy: -93.555 tors. eta vs tors. theta energy: -212.745 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: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -2382.105028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.105028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.258781 (E_RNA) where: Base-Base interactions energy: -1697.792 where: short stacking energy: -722.554 Base-Backbone interact. energy: -0.319 local terms energy: -692.148541 where: bonds (distance) C4'-P energy: -113.639 bonds (distance) P-C4' energy: -98.210 flat angles C4'-P-C4' energy: -151.311 flat angles P-C4'-P energy: -111.883 tors. eta vs tors. theta energy: -217.105 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -2304.057285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.057285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.149116 (E_RNA) where: Base-Base interactions energy: -1650.855 where: short stacking energy: -688.685 Base-Backbone interact. energy: 0.554 local terms energy: -658.847787 where: bonds (distance) C4'-P energy: -111.711 bonds (distance) P-C4' energy: -122.620 flat angles C4'-P-C4' energy: -140.891 flat angles P-C4'-P energy: -90.279 tors. eta vs tors. theta energy: -193.347 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -2191.662135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.662135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.087460 (E_RNA) where: Base-Base interactions energy: -1565.583 where: short stacking energy: -651.204 Base-Backbone interact. energy: 3.318 local terms energy: -644.822764 where: bonds (distance) C4'-P energy: -99.458 bonds (distance) P-C4' energy: -119.082 flat angles C4'-P-C4' energy: -140.012 flat angles P-C4'-P energy: -85.501 tors. eta vs tors. theta energy: -200.770 Dist. restrs. and SS energy: 15.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -2113.683832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.683832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.280710 (E_RNA) where: Base-Base interactions energy: -1525.033 where: short stacking energy: -610.600 Base-Backbone interact. energy: -0.341 local terms energy: -603.906406 where: bonds (distance) C4'-P energy: -79.820 bonds (distance) P-C4' energy: -120.636 flat angles C4'-P-C4' energy: -132.699 flat angles P-C4'-P energy: -93.322 tors. eta vs tors. theta energy: -177.431 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: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2782.115118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.115118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.717220 (E_RNA) where: Base-Base interactions energy: -1964.013 where: short stacking energy: -837.603 Base-Backbone interact. energy: -3.233 local terms energy: -817.470433 where: bonds (distance) C4'-P energy: -134.930 bonds (distance) P-C4' energy: -148.036 flat angles C4'-P-C4' energy: -173.282 flat angles P-C4'-P energy: -121.235 tors. eta vs tors. theta energy: -239.987 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2717.172446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.172446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.684403 (E_RNA) where: Base-Base interactions energy: -1915.897 where: short stacking energy: -808.441 Base-Backbone interact. energy: -2.805 local terms energy: -804.982802 where: bonds (distance) C4'-P energy: -138.080 bonds (distance) P-C4' energy: -147.707 flat angles C4'-P-C4' energy: -157.029 flat angles P-C4'-P energy: -119.899 tors. eta vs tors. theta energy: -242.268 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2621.232297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.232297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.202980 (E_RNA) where: Base-Base interactions energy: -1861.587 where: short stacking energy: -797.014 Base-Backbone interact. energy: -1.636 local terms energy: -760.979676 where: bonds (distance) C4'-P energy: -131.886 bonds (distance) P-C4' energy: -140.038 flat angles C4'-P-C4' energy: -162.475 flat angles P-C4'-P energy: -98.898 tors. eta vs tors. theta energy: -227.683 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2585.617249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.617249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.360846 (E_RNA) where: Base-Base interactions energy: -1845.426 where: short stacking energy: -786.770 Base-Backbone interact. energy: -3.647 local terms energy: -746.287260 where: bonds (distance) C4'-P energy: -115.377 bonds (distance) P-C4' energy: -130.333 flat angles C4'-P-C4' energy: -171.388 flat angles P-C4'-P energy: -100.598 tors. eta vs tors. theta energy: -228.591 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: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -2481.206500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.206500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.478692 (E_RNA) where: Base-Base interactions energy: -1770.702 where: short stacking energy: -740.534 Base-Backbone interact. energy: -3.165 local terms energy: -711.611946 where: bonds (distance) C4'-P energy: -125.568 bonds (distance) P-C4' energy: -124.116 flat angles C4'-P-C4' energy: -156.262 flat angles P-C4'-P energy: -97.262 tors. eta vs tors. theta energy: -208.404 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -2503.256794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.256794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.907608 (E_RNA) where: Base-Base interactions energy: -1804.702 where: short stacking energy: -732.639 Base-Backbone interact. energy: 2.923 local terms energy: -710.129226 where: bonds (distance) C4'-P energy: -124.319 bonds (distance) P-C4' energy: -126.356 flat angles C4'-P-C4' energy: -153.946 flat angles P-C4'-P energy: -90.085 tors. eta vs tors. theta energy: -215.423 Dist. restrs. and SS energy: 8.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -2397.829661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.829661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.250381 (E_RNA) where: Base-Base interactions energy: -1747.834 where: short stacking energy: -728.813 Base-Backbone interact. energy: -0.318 local terms energy: -659.098298 where: bonds (distance) C4'-P energy: -92.843 bonds (distance) P-C4' energy: -132.301 flat angles C4'-P-C4' energy: -143.876 flat angles P-C4'-P energy: -84.365 tors. eta vs tors. theta energy: -205.714 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: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -2256.215768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.215768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.468383 (E_RNA) where: Base-Base interactions energy: -1612.139 where: short stacking energy: -659.593 Base-Backbone interact. energy: -2.068 local terms energy: -653.261251 where: bonds (distance) C4'-P energy: -111.242 bonds (distance) P-C4' energy: -112.146 flat angles C4'-P-C4' energy: -148.867 flat angles P-C4'-P energy: -89.181 tors. eta vs tors. theta energy: -191.825 Dist. restrs. and SS energy: 11.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -2207.838703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.838703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.151401 (E_RNA) where: Base-Base interactions energy: -1610.826 where: short stacking energy: -647.561 Base-Backbone interact. energy: -3.601 local terms energy: -599.725157 where: bonds (distance) C4'-P energy: -105.504 bonds (distance) P-C4' energy: -104.882 flat angles C4'-P-C4' energy: -132.284 flat angles P-C4'-P energy: -83.411 tors. eta vs tors. theta energy: -173.644 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -2066.763913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.763913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.319359 (E_RNA) where: Base-Base interactions energy: -1513.218 where: short stacking energy: -621.448 Base-Backbone interact. energy: 6.662 local terms energy: -569.763269 where: bonds (distance) C4'-P energy: -107.215 bonds (distance) P-C4' energy: -99.846 flat angles C4'-P-C4' energy: -129.115 flat angles P-C4'-P energy: -66.418 tors. eta vs tors. theta energy: -167.168 Dist. restrs. and SS energy: 9.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2755.870774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.870774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.777300 (E_RNA) where: Base-Base interactions energy: -1956.918 where: short stacking energy: -819.492 Base-Backbone interact. energy: -1.349 local terms energy: -799.510013 where: bonds (distance) C4'-P energy: -145.016 bonds (distance) P-C4' energy: -138.059 flat angles C4'-P-C4' energy: -168.373 flat angles P-C4'-P energy: -109.621 tors. eta vs tors. theta energy: -238.441 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2723.803859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.803859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.934921 (E_RNA) where: Base-Base interactions energy: -1966.450 where: short stacking energy: -815.040 Base-Backbone interact. energy: -0.995 local terms energy: -761.490151 where: bonds (distance) C4'-P energy: -123.415 bonds (distance) P-C4' energy: -135.488 flat angles C4'-P-C4' energy: -156.294 flat angles P-C4'-P energy: -107.961 tors. eta vs tors. theta energy: -238.333 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2666.995862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.995862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.296554 (E_RNA) where: Base-Base interactions energy: -1873.726 where: short stacking energy: -809.110 Base-Backbone interact. energy: -4.823 local terms energy: -797.747907 where: bonds (distance) C4'-P energy: -128.456 bonds (distance) P-C4' energy: -133.432 flat angles C4'-P-C4' energy: -170.283 flat angles P-C4'-P energy: -119.032 tors. eta vs tors. theta energy: -246.545 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2610.867349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.867349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.782566 (E_RNA) where: Base-Base interactions energy: -1865.072 where: short stacking energy: -774.913 Base-Backbone interact. energy: -3.406 local terms energy: -745.304803 where: bonds (distance) C4'-P energy: -124.685 bonds (distance) P-C4' energy: -122.953 flat angles C4'-P-C4' energy: -147.713 flat angles P-C4'-P energy: -109.359 tors. eta vs tors. theta energy: -240.595 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -2570.912831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.912831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.368133 (E_RNA) where: Base-Base interactions energy: -1879.921 where: short stacking energy: -782.956 Base-Backbone interact. energy: -2.551 local terms energy: -696.895745 where: bonds (distance) C4'-P energy: -122.444 bonds (distance) P-C4' energy: -102.215 flat angles C4'-P-C4' energy: -153.885 flat angles P-C4'-P energy: -92.341 tors. eta vs tors. theta energy: -226.011 Dist. restrs. and SS energy: 8.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -2455.856504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.856504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.088936 (E_RNA) where: Base-Base interactions energy: -1773.473 where: short stacking energy: -732.196 Base-Backbone interact. energy: 1.727 local terms energy: -686.343007 where: bonds (distance) C4'-P energy: -121.521 bonds (distance) P-C4' energy: -101.949 flat angles C4'-P-C4' energy: -152.736 flat angles P-C4'-P energy: -94.596 tors. eta vs tors. theta energy: -215.542 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -2375.493611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.493611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.963708 (E_RNA) where: Base-Base interactions energy: -1717.900 where: short stacking energy: -733.537 Base-Backbone interact. energy: -1.957 local terms energy: -664.106691 where: bonds (distance) C4'-P energy: -112.157 bonds (distance) P-C4' energy: -102.081 flat angles C4'-P-C4' energy: -141.613 flat angles P-C4'-P energy: -96.004 tors. eta vs tors. theta energy: -212.252 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -2217.819646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.819646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.415307 (E_RNA) where: Base-Base interactions energy: -1578.960 where: short stacking energy: -647.928 Base-Backbone interact. energy: -3.056 local terms energy: -652.399360 where: bonds (distance) C4'-P energy: -127.845 bonds (distance) P-C4' energy: -112.648 flat angles C4'-P-C4' energy: -132.356 flat angles P-C4'-P energy: -95.627 tors. eta vs tors. theta energy: -183.923 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: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -2239.551644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.551644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.212732 (E_RNA) where: Base-Base interactions energy: -1635.093 where: short stacking energy: -651.721 Base-Backbone interact. energy: -1.202 local terms energy: -606.917580 where: bonds (distance) C4'-P energy: -98.468 bonds (distance) P-C4' energy: -118.035 flat angles C4'-P-C4' energy: -119.815 flat angles P-C4'-P energy: -86.234 tors. eta vs tors. theta energy: -184.366 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -2087.791502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.791502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.644121 (E_RNA) where: Base-Base interactions energy: -1515.213 where: short stacking energy: -635.021 Base-Backbone interact. energy: -1.077 local terms energy: -582.354136 where: bonds (distance) C4'-P energy: -89.240 bonds (distance) P-C4' energy: -116.883 flat angles C4'-P-C4' energy: -131.081 flat angles P-C4'-P energy: -69.507 tors. eta vs tors. theta energy: -175.643 Dist. restrs. and SS energy: 10.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2788.083038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.083038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.059219 (E_RNA) where: Base-Base interactions energy: -1974.133 where: short stacking energy: -835.164 Base-Backbone interact. energy: -1.579 local terms energy: -813.347061 where: bonds (distance) C4'-P energy: -146.851 bonds (distance) P-C4' energy: -143.708 flat angles C4'-P-C4' energy: -167.614 flat angles P-C4'-P energy: -122.805 tors. eta vs tors. theta energy: -232.370 Dist. restrs. and SS energy: 0.976 (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: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2695.923032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.923032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.626143 (E_RNA) where: Base-Base interactions energy: -1906.350 where: short stacking energy: -791.396 Base-Backbone interact. energy: -0.747 local terms energy: -793.528851 where: bonds (distance) C4'-P energy: -126.891 bonds (distance) P-C4' energy: -144.161 flat angles C4'-P-C4' energy: -160.865 flat angles P-C4'-P energy: -121.138 tors. eta vs tors. theta energy: -240.474 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2624.050048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.050048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.333818 (E_RNA) where: Base-Base interactions energy: -1835.628 where: short stacking energy: -794.969 Base-Backbone interact. energy: -1.128 local terms energy: -796.578139 where: bonds (distance) C4'-P energy: -136.822 bonds (distance) P-C4' energy: -144.642 flat angles C4'-P-C4' energy: -167.410 flat angles P-C4'-P energy: -109.526 tors. eta vs tors. theta energy: -238.178 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: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2623.426918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.426918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.248868 (E_RNA) where: Base-Base interactions energy: -1900.032 where: short stacking energy: -779.157 Base-Backbone interact. energy: -3.948 local terms energy: -722.268756 where: bonds (distance) C4'-P energy: -111.313 bonds (distance) P-C4' energy: -142.007 flat angles C4'-P-C4' energy: -149.963 flat angles P-C4'-P energy: -81.533 tors. eta vs tors. theta energy: -237.453 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2547.714372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.714372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.727659 (E_RNA) where: Base-Base interactions energy: -1807.271 where: short stacking energy: -767.080 Base-Backbone interact. energy: -0.928 local terms energy: -746.528334 where: bonds (distance) C4'-P energy: -122.947 bonds (distance) P-C4' energy: -135.487 flat angles C4'-P-C4' energy: -152.578 flat angles P-C4'-P energy: -106.297 tors. eta vs tors. theta energy: -229.220 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -2484.867255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.867255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.258420 (E_RNA) where: Base-Base interactions energy: -1778.520 where: short stacking energy: -741.830 Base-Backbone interact. energy: -1.207 local terms energy: -707.531003 where: bonds (distance) C4'-P energy: -122.593 bonds (distance) P-C4' energy: -118.156 flat angles C4'-P-C4' energy: -147.123 flat angles P-C4'-P energy: -101.489 tors. eta vs tors. theta energy: -218.171 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -2451.678766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.678766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.899265 (E_RNA) where: Base-Base interactions energy: -1764.793 where: short stacking energy: -706.216 Base-Backbone interact. energy: 1.353 local terms energy: -695.458689 where: bonds (distance) C4'-P energy: -129.910 bonds (distance) P-C4' energy: -123.966 flat angles C4'-P-C4' energy: -139.744 flat angles P-C4'-P energy: -87.244 tors. eta vs tors. theta energy: -214.594 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -2360.375736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.375736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.307314 (E_RNA) where: Base-Base interactions energy: -1689.629 where: short stacking energy: -692.509 Base-Backbone interact. energy: -4.608 local terms energy: -670.070094 where: bonds (distance) C4'-P energy: -117.522 bonds (distance) P-C4' energy: -120.297 flat angles C4'-P-C4' energy: -137.234 flat angles P-C4'-P energy: -86.190 tors. eta vs tors. theta energy: -208.826 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -2233.792692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.792692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.324398 (E_RNA) where: Base-Base interactions energy: -1611.149 where: short stacking energy: -669.628 Base-Backbone interact. energy: -3.113 local terms energy: -637.061873 where: bonds (distance) C4'-P energy: -91.364 bonds (distance) P-C4' energy: -120.907 flat angles C4'-P-C4' energy: -138.331 flat angles P-C4'-P energy: -91.622 tors. eta vs tors. theta energy: -194.837 Dist. restrs. and SS energy: 17.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -2082.277078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.277078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.731818 (E_RNA) where: Base-Base interactions energy: -1494.228 where: short stacking energy: -628.439 Base-Backbone interact. energy: 0.057 local terms energy: -594.560284 where: bonds (distance) C4'-P energy: -106.781 bonds (distance) P-C4' energy: -116.193 flat angles C4'-P-C4' energy: -111.750 flat angles P-C4'-P energy: -85.995 tors. eta vs tors. theta energy: -173.841 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: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2790.554711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.554711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.013351 (E_RNA) where: Base-Base interactions energy: -1994.537 where: short stacking energy: -816.147 Base-Backbone interact. energy: -3.298 local terms energy: -795.178650 where: bonds (distance) C4'-P energy: -134.711 bonds (distance) P-C4' energy: -153.125 flat angles C4'-P-C4' energy: -171.757 flat angles P-C4'-P energy: -103.413 tors. eta vs tors. theta energy: -232.173 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2726.467026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.467026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.880516 (E_RNA) where: Base-Base interactions energy: -1939.071 where: short stacking energy: -821.486 Base-Backbone interact. energy: 0.528 local terms energy: -793.337918 where: bonds (distance) C4'-P energy: -144.053 bonds (distance) P-C4' energy: -131.855 flat angles C4'-P-C4' energy: -171.873 flat angles P-C4'-P energy: -113.189 tors. eta vs tors. theta energy: -232.368 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2686.540850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.540850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.336248 (E_RNA) where: Base-Base interactions energy: -1907.391 where: short stacking energy: -790.730 Base-Backbone interact. energy: -0.827 local terms energy: -780.117986 where: bonds (distance) C4'-P energy: -144.474 bonds (distance) P-C4' energy: -134.696 flat angles C4'-P-C4' energy: -155.018 flat angles P-C4'-P energy: -107.094 tors. eta vs tors. theta energy: -238.836 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2571.067112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.067112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.525732 (E_RNA) where: Base-Base interactions energy: -1828.315 where: short stacking energy: -778.136 Base-Backbone interact. energy: -2.306 local terms energy: -749.905378 where: bonds (distance) C4'-P energy: -117.609 bonds (distance) P-C4' energy: -133.681 flat angles C4'-P-C4' energy: -162.479 flat angles P-C4'-P energy: -105.568 tors. eta vs tors. theta energy: -230.568 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -2529.422189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.422189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.069989 (E_RNA) where: Base-Base interactions energy: -1809.895 where: short stacking energy: -760.366 Base-Backbone interact. energy: -2.027 local terms energy: -726.148723 where: bonds (distance) C4'-P energy: -113.755 bonds (distance) P-C4' energy: -133.549 flat angles C4'-P-C4' energy: -150.302 flat angles P-C4'-P energy: -106.836 tors. eta vs tors. theta energy: -221.708 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -2432.292213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.292213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.196544 (E_RNA) where: Base-Base interactions energy: -1752.918 where: short stacking energy: -715.071 Base-Backbone interact. energy: 2.454 local terms energy: -685.731788 where: bonds (distance) C4'-P energy: -115.625 bonds (distance) P-C4' energy: -143.855 flat angles C4'-P-C4' energy: -143.323 flat angles P-C4'-P energy: -83.121 tors. eta vs tors. theta energy: -199.808 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -2350.139079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.139079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.156414 (E_RNA) where: Base-Base interactions energy: -1695.661 where: short stacking energy: -696.578 Base-Backbone interact. energy: -2.499 local terms energy: -659.996425 where: bonds (distance) C4'-P energy: -86.853 bonds (distance) P-C4' energy: -132.588 flat angles C4'-P-C4' energy: -151.125 flat angles P-C4'-P energy: -94.478 tors. eta vs tors. theta energy: -194.953 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -2293.709191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.709191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.830625 (E_RNA) where: Base-Base interactions energy: -1675.509 where: short stacking energy: -690.514 Base-Backbone interact. energy: -1.549 local terms energy: -621.772083 where: bonds (distance) C4'-P energy: -103.014 bonds (distance) P-C4' energy: -110.927 flat angles C4'-P-C4' energy: -139.589 flat angles P-C4'-P energy: -86.760 tors. eta vs tors. theta energy: -181.482 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -2228.058714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.058714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.816735 (E_RNA) where: Base-Base interactions energy: -1620.973 where: short stacking energy: -683.424 Base-Backbone interact. energy: 0.125 local terms energy: -624.968336 where: bonds (distance) C4'-P energy: -107.492 bonds (distance) P-C4' energy: -93.507 flat angles C4'-P-C4' energy: -143.432 flat angles P-C4'-P energy: -82.892 tors. eta vs tors. theta energy: -197.645 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: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -2097.410197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.410197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.822840 (E_RNA) where: Base-Base interactions energy: -1487.564 where: short stacking energy: -586.253 Base-Backbone interact. energy: -3.601 local terms energy: -613.657228 where: bonds (distance) C4'-P energy: -132.107 bonds (distance) P-C4' energy: -108.498 flat angles C4'-P-C4' energy: -137.271 flat angles P-C4'-P energy: -72.726 tors. eta vs tors. theta energy: -163.056 Dist. restrs. and SS energy: 7.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2783.552934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.552934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.008155 (E_RNA) where: Base-Base interactions energy: -1978.952 where: short stacking energy: -808.804 Base-Backbone interact. energy: -3.416 local terms energy: -803.639299 where: bonds (distance) C4'-P energy: -156.000 bonds (distance) P-C4' energy: -142.511 flat angles C4'-P-C4' energy: -160.873 flat angles P-C4'-P energy: -110.429 tors. eta vs tors. theta energy: -233.826 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2727.958362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.958362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.576404 (E_RNA) where: Base-Base interactions energy: -1946.401 where: short stacking energy: -806.237 Base-Backbone interact. energy: -2.819 local terms energy: -781.356768 where: bonds (distance) C4'-P energy: -136.300 bonds (distance) P-C4' energy: -134.885 flat angles C4'-P-C4' energy: -157.019 flat angles P-C4'-P energy: -110.328 tors. eta vs tors. theta energy: -242.826 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2676.422604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.422604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.957510 (E_RNA) where: Base-Base interactions energy: -1901.781 where: short stacking energy: -794.626 Base-Backbone interact. energy: -1.964 local terms energy: -775.212500 where: bonds (distance) C4'-P energy: -130.498 bonds (distance) P-C4' energy: -138.878 flat angles C4'-P-C4' energy: -160.461 flat angles P-C4'-P energy: -114.616 tors. eta vs tors. theta energy: -230.760 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2593.465945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.465945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.460915 (E_RNA) where: Base-Base interactions energy: -1840.334 where: short stacking energy: -773.441 Base-Backbone interact. energy: -3.093 local terms energy: -759.033676 where: bonds (distance) C4'-P energy: -138.987 bonds (distance) P-C4' energy: -127.945 flat angles C4'-P-C4' energy: -154.583 flat angles P-C4'-P energy: -106.107 tors. eta vs tors. theta energy: -231.410 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: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -2514.430343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.430343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.487703 (E_RNA) where: Base-Base interactions energy: -1793.109 where: short stacking energy: -757.985 Base-Backbone interact. energy: -0.992 local terms energy: -727.386708 where: bonds (distance) C4'-P energy: -118.741 bonds (distance) P-C4' energy: -135.130 flat angles C4'-P-C4' energy: -160.485 flat angles P-C4'-P energy: -97.503 tors. eta vs tors. theta energy: -215.528 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -2407.585072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.585072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.379182 (E_RNA) where: Base-Base interactions energy: -1746.348 where: short stacking energy: -703.078 Base-Backbone interact. energy: 0.217 local terms energy: -669.247975 where: bonds (distance) C4'-P energy: -120.133 bonds (distance) P-C4' energy: -127.323 flat angles C4'-P-C4' energy: -134.776 flat angles P-C4'-P energy: -86.053 tors. eta vs tors. theta energy: -200.963 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -2369.801643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.801643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.211592 (E_RNA) where: Base-Base interactions energy: -1724.324 where: short stacking energy: -740.707 Base-Backbone interact. energy: 1.187 local terms energy: -650.075407 where: bonds (distance) C4'-P energy: -96.812 bonds (distance) P-C4' energy: -115.562 flat angles C4'-P-C4' energy: -142.720 flat angles P-C4'-P energy: -87.399 tors. eta vs tors. theta energy: -207.582 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -2289.458990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.458990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.208217 (E_RNA) where: Base-Base interactions energy: -1656.290 where: short stacking energy: -685.891 Base-Backbone interact. energy: -3.310 local terms energy: -642.608408 where: bonds (distance) C4'-P energy: -113.699 bonds (distance) P-C4' energy: -112.132 flat angles C4'-P-C4' energy: -134.823 flat angles P-C4'-P energy: -84.707 tors. eta vs tors. theta energy: -197.246 Dist. restrs. and SS energy: 12.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -2266.744946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.744946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.709111 (E_RNA) where: Base-Base interactions energy: -1629.097 where: short stacking energy: -665.215 Base-Backbone interact. energy: -0.970 local terms energy: -644.642221 where: bonds (distance) C4'-P energy: -116.859 bonds (distance) P-C4' energy: -101.590 flat angles C4'-P-C4' energy: -140.511 flat angles P-C4'-P energy: -102.568 tors. eta vs tors. theta energy: -183.114 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -2074.423325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.423325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.384850 (E_RNA) where: Base-Base interactions energy: -1516.013 where: short stacking energy: -612.435 Base-Backbone interact. energy: -2.973 local terms energy: -567.398865 where: bonds (distance) C4'-P energy: -92.157 bonds (distance) P-C4' energy: -83.738 flat angles C4'-P-C4' energy: -121.203 flat angles P-C4'-P energy: -95.425 tors. eta vs tors. theta energy: -174.876 Dist. restrs. and SS energy: 11.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2769.475441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.475441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.841440 (E_RNA) where: Base-Base interactions energy: -1977.957 where: short stacking energy: -801.548 Base-Backbone interact. energy: -2.180 local terms energy: -790.705009 where: bonds (distance) C4'-P energy: -143.649 bonds (distance) P-C4' energy: -134.800 flat angles C4'-P-C4' energy: -168.716 flat angles P-C4'-P energy: -110.368 tors. eta vs tors. theta energy: -233.172 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2717.931867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.931867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.399698 (E_RNA) where: Base-Base interactions energy: -1935.240 where: short stacking energy: -827.175 Base-Backbone interact. energy: -1.801 local terms energy: -783.358820 where: bonds (distance) C4'-P energy: -139.266 bonds (distance) P-C4' energy: -140.370 flat angles C4'-P-C4' energy: -163.772 flat angles P-C4'-P energy: -106.183 tors. eta vs tors. theta energy: -233.768 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2651.693942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.693942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.826815 (E_RNA) where: Base-Base interactions energy: -1913.400 where: short stacking energy: -810.315 Base-Backbone interact. energy: -3.135 local terms energy: -739.291638 where: bonds (distance) C4'-P energy: -116.270 bonds (distance) P-C4' energy: -133.401 flat angles C4'-P-C4' energy: -159.041 flat angles P-C4'-P energy: -106.195 tors. eta vs tors. theta energy: -224.384 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2575.921913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.921913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.856802 (E_RNA) where: Base-Base interactions energy: -1838.615 where: short stacking energy: -779.737 Base-Backbone interact. energy: 0.663 local terms energy: -746.904123 where: bonds (distance) C4'-P energy: -138.093 bonds (distance) P-C4' energy: -129.545 flat angles C4'-P-C4' energy: -145.290 flat angles P-C4'-P energy: -102.402 tors. eta vs tors. theta energy: -231.574 Dist. restrs. and SS energy: 8.935 (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: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2540.478880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.478880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.392890 (E_RNA) where: Base-Base interactions energy: -1803.616 where: short stacking energy: -748.560 Base-Backbone interact. energy: -2.070 local terms energy: -744.707220 where: bonds (distance) C4'-P energy: -128.352 bonds (distance) P-C4' energy: -137.333 flat angles C4'-P-C4' energy: -157.756 flat angles P-C4'-P energy: -108.434 tors. eta vs tors. theta energy: -212.832 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: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -2420.550793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.550793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.702591 (E_RNA) where: Base-Base interactions energy: -1741.413 where: short stacking energy: -721.210 Base-Backbone interact. energy: -2.344 local terms energy: -684.946249 where: bonds (distance) C4'-P energy: -116.780 bonds (distance) P-C4' energy: -127.338 flat angles C4'-P-C4' energy: -151.403 flat angles P-C4'-P energy: -93.674 tors. eta vs tors. theta energy: -195.752 Dist. restrs. and SS energy: 8.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -2340.677882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.677882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.765916 (E_RNA) where: Base-Base interactions energy: -1712.937 where: short stacking energy: -691.235 Base-Backbone interact. energy: -2.030 local terms energy: -631.798200 where: bonds (distance) C4'-P energy: -100.439 bonds (distance) P-C4' energy: -107.758 flat angles C4'-P-C4' energy: -150.263 flat angles P-C4'-P energy: -74.752 tors. eta vs tors. theta energy: -198.586 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -2268.939803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.939803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.713418 (E_RNA) where: Base-Base interactions energy: -1608.804 where: short stacking energy: -684.129 Base-Backbone interact. energy: -1.729 local terms energy: -670.180632 where: bonds (distance) C4'-P energy: -129.162 bonds (distance) P-C4' energy: -113.924 flat angles C4'-P-C4' energy: -139.578 flat angles P-C4'-P energy: -83.606 tors. eta vs tors. theta energy: -203.911 Dist. restrs. and SS energy: 11.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -2235.578613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.578613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.793541 (E_RNA) where: Base-Base interactions energy: -1601.196 where: short stacking energy: -667.096 Base-Backbone interact. energy: 2.032 local terms energy: -641.629167 where: bonds (distance) C4'-P energy: -111.397 bonds (distance) P-C4' energy: -95.877 flat angles C4'-P-C4' energy: -150.845 flat angles P-C4'-P energy: -91.328 tors. eta vs tors. theta energy: -192.182 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -2083.531675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.531675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.810058 (E_RNA) where: Base-Base interactions energy: -1492.124 where: short stacking energy: -637.126 Base-Backbone interact. energy: -1.167 local terms energy: -600.518953 where: bonds (distance) C4'-P energy: -104.376 bonds (distance) P-C4' energy: -108.570 flat angles C4'-P-C4' energy: -136.354 flat angles P-C4'-P energy: -72.829 tors. eta vs tors. theta energy: -178.389 Dist. restrs. and SS energy: 10.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2772.217301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.217301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.293020 (E_RNA) where: Base-Base interactions energy: -1969.850 where: short stacking energy: -819.827 Base-Backbone interact. energy: -4.232 local terms energy: -801.211040 where: bonds (distance) C4'-P energy: -145.416 bonds (distance) P-C4' energy: -138.056 flat angles C4'-P-C4' energy: -173.126 flat angles P-C4'-P energy: -117.605 tors. eta vs tors. theta energy: -227.008 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2709.045906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.045906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.949857 (E_RNA) where: Base-Base interactions energy: -1938.790 where: short stacking energy: -814.013 Base-Backbone interact. energy: 3.101 local terms energy: -776.261262 where: bonds (distance) C4'-P energy: -139.159 bonds (distance) P-C4' energy: -140.536 flat angles C4'-P-C4' energy: -163.113 flat angles P-C4'-P energy: -98.908 tors. eta vs tors. theta energy: -234.545 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2695.996980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.996980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.427881 (E_RNA) where: Base-Base interactions energy: -1910.627 where: short stacking energy: -789.007 Base-Backbone interact. energy: -2.544 local terms energy: -786.257223 where: bonds (distance) C4'-P energy: -142.328 bonds (distance) P-C4' energy: -141.653 flat angles C4'-P-C4' energy: -164.903 flat angles P-C4'-P energy: -101.155 tors. eta vs tors. theta energy: -236.218 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2618.635621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.635621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.270559 (E_RNA) where: Base-Base interactions energy: -1877.000 where: short stacking energy: -784.337 Base-Backbone interact. energy: 1.126 local terms energy: -750.395991 where: bonds (distance) C4'-P energy: -131.523 bonds (distance) P-C4' energy: -127.641 flat angles C4'-P-C4' energy: -164.370 flat angles P-C4'-P energy: -92.354 tors. eta vs tors. theta energy: -234.508 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2484.371093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.371093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.346280 (E_RNA) where: Base-Base interactions energy: -1797.873 where: short stacking energy: -739.991 Base-Backbone interact. energy: -3.003 local terms energy: -689.470869 where: bonds (distance) C4'-P energy: -111.066 bonds (distance) P-C4' energy: -129.027 flat angles C4'-P-C4' energy: -148.287 flat angles P-C4'-P energy: -96.047 tors. eta vs tors. theta energy: -205.045 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: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -2481.188412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.188412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.264687 (E_RNA) where: Base-Base interactions energy: -1791.286 where: short stacking energy: -730.960 Base-Backbone interact. energy: 2.123 local terms energy: -701.101333 where: bonds (distance) C4'-P energy: -110.552 bonds (distance) P-C4' energy: -134.661 flat angles C4'-P-C4' energy: -150.421 flat angles P-C4'-P energy: -99.653 tors. eta vs tors. theta energy: -205.814 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -2350.644564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.644564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.332512 (E_RNA) where: Base-Base interactions energy: -1677.263 where: short stacking energy: -685.260 Base-Backbone interact. energy: 2.985 local terms energy: -681.053668 where: bonds (distance) C4'-P energy: -127.452 bonds (distance) P-C4' energy: -131.226 flat angles C4'-P-C4' energy: -147.116 flat angles P-C4'-P energy: -89.415 tors. eta vs tors. theta energy: -185.844 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -2242.925673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.925673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.065173 (E_RNA) where: Base-Base interactions energy: -1624.923 where: short stacking energy: -681.852 Base-Backbone interact. energy: -1.388 local terms energy: -637.753839 where: bonds (distance) C4'-P energy: -84.963 bonds (distance) P-C4' energy: -124.150 flat angles C4'-P-C4' energy: -144.786 flat angles P-C4'-P energy: -97.507 tors. eta vs tors. theta energy: -186.348 Dist. restrs. and SS energy: 21.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -2238.783244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.783244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.198911 (E_RNA) where: Base-Base interactions energy: -1620.178 where: short stacking energy: -659.368 Base-Backbone interact. energy: 1.079 local terms energy: -624.099818 where: bonds (distance) C4'-P energy: -110.004 bonds (distance) P-C4' energy: -110.851 flat angles C4'-P-C4' energy: -130.531 flat angles P-C4'-P energy: -82.427 tors. eta vs tors. theta energy: -190.286 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -2071.280653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.280653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.404013 (E_RNA) where: Base-Base interactions energy: -1507.739 where: short stacking energy: -585.070 Base-Backbone interact. energy: -3.629 local terms energy: -568.036537 where: bonds (distance) C4'-P energy: -112.909 bonds (distance) P-C4' energy: -105.344 flat angles C4'-P-C4' energy: -129.912 flat angles P-C4'-P energy: -70.074 tors. eta vs tors. theta energy: -149.797 Dist. restrs. and SS energy: 8.123 (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: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2804.461649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.461649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.285829 (E_RNA) where: Base-Base interactions energy: -1995.107 where: short stacking energy: -817.895 Base-Backbone interact. energy: -0.659 local terms energy: -813.519962 where: bonds (distance) C4'-P energy: -143.360 bonds (distance) P-C4' energy: -126.003 flat angles C4'-P-C4' energy: -178.973 flat angles P-C4'-P energy: -123.855 tors. eta vs tors. theta energy: -241.330 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2737.355312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.355312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.406894 (E_RNA) where: Base-Base interactions energy: -1956.164 where: short stacking energy: -824.473 Base-Backbone interact. energy: -2.075 local terms energy: -781.168264 where: bonds (distance) C4'-P energy: -130.247 bonds (distance) P-C4' energy: -150.660 flat angles C4'-P-C4' energy: -160.127 flat angles P-C4'-P energy: -106.569 tors. eta vs tors. theta energy: -233.565 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2705.714924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.714924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.757049 (E_RNA) where: Base-Base interactions energy: -1926.328 where: short stacking energy: -821.295 Base-Backbone interact. energy: -1.034 local terms energy: -782.394742 where: bonds (distance) C4'-P energy: -130.609 bonds (distance) P-C4' energy: -126.537 flat angles C4'-P-C4' energy: -158.461 flat angles P-C4'-P energy: -120.688 tors. eta vs tors. theta energy: -246.100 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2588.102630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.102630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.102041 (E_RNA) where: Base-Base interactions energy: -1843.343 where: short stacking energy: -788.242 Base-Backbone interact. energy: -1.300 local terms energy: -755.459810 where: bonds (distance) C4'-P energy: -142.868 bonds (distance) P-C4' energy: -131.087 flat angles C4'-P-C4' energy: -150.683 flat angles P-C4'-P energy: -101.466 tors. eta vs tors. theta energy: -229.356 Dist. restrs. and SS energy: 11.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2527.086404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.086404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.559696 (E_RNA) where: Base-Base interactions energy: -1806.970 where: short stacking energy: -749.521 Base-Backbone interact. energy: -3.088 local terms energy: -724.501548 where: bonds (distance) C4'-P energy: -118.673 bonds (distance) P-C4' energy: -135.424 flat angles C4'-P-C4' energy: -162.444 flat angles P-C4'-P energy: -96.229 tors. eta vs tors. theta energy: -211.733 Dist. restrs. and SS energy: 7.473 (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: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -2419.702990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.702990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.237276 (E_RNA) where: Base-Base interactions energy: -1729.385 where: short stacking energy: -718.946 Base-Backbone interact. energy: 6.053 local terms energy: -704.906063 where: bonds (distance) C4'-P energy: -129.322 bonds (distance) P-C4' energy: -116.105 flat angles C4'-P-C4' energy: -149.601 flat angles P-C4'-P energy: -97.680 tors. eta vs tors. theta energy: -212.198 Dist. restrs. and SS energy: 8.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -2363.368881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.368881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.800587 (E_RNA) where: Base-Base interactions energy: -1704.868 where: short stacking energy: -689.095 Base-Backbone interact. energy: -1.380 local terms energy: -660.552547 where: bonds (distance) C4'-P energy: -106.756 bonds (distance) P-C4' energy: -132.572 flat angles C4'-P-C4' energy: -139.757 flat angles P-C4'-P energy: -84.857 tors. eta vs tors. theta energy: -196.610 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -2232.867338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.867338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.295388 (E_RNA) where: Base-Base interactions energy: -1626.908 where: short stacking energy: -661.120 Base-Backbone interact. energy: 1.149 local terms energy: -623.536880 where: bonds (distance) C4'-P energy: -106.938 bonds (distance) P-C4' energy: -103.031 flat angles C4'-P-C4' energy: -131.229 flat angles P-C4'-P energy: -84.881 tors. eta vs tors. theta energy: -197.458 Dist. restrs. and SS energy: 16.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -2253.860309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.860309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.411039 (E_RNA) where: Base-Base interactions energy: -1638.247 where: short stacking energy: -684.262 Base-Backbone interact. energy: -1.057 local terms energy: -623.107819 where: bonds (distance) C4'-P energy: -109.645 bonds (distance) P-C4' energy: -105.374 flat angles C4'-P-C4' energy: -130.597 flat angles P-C4'-P energy: -90.685 tors. eta vs tors. theta energy: -186.808 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -2057.294008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.294008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.808645 (E_RNA) where: Base-Base interactions energy: -1476.629 where: short stacking energy: -607.872 Base-Backbone interact. energy: -2.466 local terms energy: -591.713928 where: bonds (distance) C4'-P energy: -107.559 bonds (distance) P-C4' energy: -128.242 flat angles C4'-P-C4' energy: -123.861 flat angles P-C4'-P energy: -55.396 tors. eta vs tors. theta energy: -176.656 Dist. restrs. and SS energy: 13.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2787.644771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.644771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.009729 (E_RNA) where: Base-Base interactions energy: -1989.513 where: short stacking energy: -844.745 Base-Backbone interact. energy: -2.122 local terms energy: -803.374094 where: bonds (distance) C4'-P energy: -146.666 bonds (distance) P-C4' energy: -128.457 flat angles C4'-P-C4' energy: -173.857 flat angles P-C4'-P energy: -114.100 tors. eta vs tors. theta energy: -240.294 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2705.882570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.882570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.111997 (E_RNA) where: Base-Base interactions energy: -1935.740 where: short stacking energy: -809.013 Base-Backbone interact. energy: -1.795 local terms energy: -772.577761 where: bonds (distance) C4'-P energy: -135.734 bonds (distance) P-C4' energy: -138.264 flat angles C4'-P-C4' energy: -160.733 flat angles P-C4'-P energy: -103.494 tors. eta vs tors. theta energy: -234.352 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2707.418697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.418697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.862668 (E_RNA) where: Base-Base interactions energy: -1941.569 where: short stacking energy: -802.945 Base-Backbone interact. energy: 0.629 local terms energy: -769.923520 where: bonds (distance) C4'-P energy: -124.139 bonds (distance) P-C4' energy: -138.270 flat angles C4'-P-C4' energy: -166.141 flat angles P-C4'-P energy: -110.405 tors. eta vs tors. theta energy: -230.969 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2586.773423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.773423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.946993 (E_RNA) where: Base-Base interactions energy: -1871.120 where: short stacking energy: -787.743 Base-Backbone interact. energy: -3.877 local terms energy: -719.950110 where: bonds (distance) C4'-P energy: -136.866 bonds (distance) P-C4' energy: -106.551 flat angles C4'-P-C4' energy: -149.478 flat angles P-C4'-P energy: -105.868 tors. eta vs tors. theta energy: -221.188 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -2551.560922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.560922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.121509 (E_RNA) where: Base-Base interactions energy: -1807.704 where: short stacking energy: -747.446 Base-Backbone interact. energy: -1.224 local terms energy: -751.193399 where: bonds (distance) C4'-P energy: -125.404 bonds (distance) P-C4' energy: -145.782 flat angles C4'-P-C4' energy: -160.764 flat angles P-C4'-P energy: -103.328 tors. eta vs tors. theta energy: -215.915 Dist. restrs. and SS energy: 8.561 (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: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -2402.193186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.193186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.607421 (E_RNA) where: Base-Base interactions energy: -1724.792 where: short stacking energy: -711.697 Base-Backbone interact. energy: -1.315 local terms energy: -688.500389 where: bonds (distance) C4'-P energy: -118.419 bonds (distance) P-C4' energy: -127.592 flat angles C4'-P-C4' energy: -143.759 flat angles P-C4'-P energy: -95.186 tors. eta vs tors. theta energy: -203.545 Dist. restrs. and SS energy: 12.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -2354.484195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.484195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.333459 (E_RNA) where: Base-Base interactions energy: -1707.153 where: short stacking energy: -696.573 Base-Backbone interact. energy: -1.299 local terms energy: -650.880832 where: bonds (distance) C4'-P energy: -107.056 bonds (distance) P-C4' energy: -111.848 flat angles C4'-P-C4' energy: -140.778 flat angles P-C4'-P energy: -100.195 tors. eta vs tors. theta energy: -191.003 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: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -2313.848603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.848603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.913698 (E_RNA) where: Base-Base interactions energy: -1654.223 where: short stacking energy: -701.276 Base-Backbone interact. energy: -3.407 local terms energy: -674.283871 where: bonds (distance) C4'-P energy: -125.538 bonds (distance) P-C4' energy: -125.221 flat angles C4'-P-C4' energy: -137.612 flat angles P-C4'-P energy: -83.655 tors. eta vs tors. theta energy: -202.259 Dist. restrs. and SS energy: 18.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -2307.420477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.420477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.115555 (E_RNA) where: Base-Base interactions energy: -1669.214 where: short stacking energy: -707.812 Base-Backbone interact. energy: -1.130 local terms energy: -639.771513 where: bonds (distance) C4'-P energy: -99.032 bonds (distance) P-C4' energy: -118.847 flat angles C4'-P-C4' energy: -141.945 flat angles P-C4'-P energy: -75.805 tors. eta vs tors. theta energy: -204.142 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -2071.371776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.371776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.648342 (E_RNA) where: Base-Base interactions energy: -1466.421 where: short stacking energy: -598.523 Base-Backbone interact. energy: -0.912 local terms energy: -624.315756 where: bonds (distance) C4'-P energy: -113.167 bonds (distance) P-C4' energy: -126.029 flat angles C4'-P-C4' energy: -136.286 flat angles P-C4'-P energy: -76.238 tors. eta vs tors. theta energy: -172.595 Dist. restrs. and SS energy: 20.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2775.368273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.368273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.585884 (E_RNA) where: Base-Base interactions energy: -1966.270 where: short stacking energy: -811.484 Base-Backbone interact. energy: -3.008 local terms energy: -809.307585 where: bonds (distance) C4'-P energy: -154.224 bonds (distance) P-C4' energy: -137.123 flat angles C4'-P-C4' energy: -172.486 flat angles P-C4'-P energy: -118.493 tors. eta vs tors. theta energy: -226.982 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2737.265572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.265572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.978655 (E_RNA) where: Base-Base interactions energy: -1948.216 where: short stacking energy: -820.050 Base-Backbone interact. energy: -2.584 local terms energy: -792.178182 where: bonds (distance) C4'-P energy: -135.512 bonds (distance) P-C4' energy: -150.229 flat angles C4'-P-C4' energy: -158.060 flat angles P-C4'-P energy: -119.654 tors. eta vs tors. theta energy: -228.723 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2712.706559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.706559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.645209 (E_RNA) where: Base-Base interactions energy: -1934.784 where: short stacking energy: -808.563 Base-Backbone interact. energy: -1.374 local terms energy: -779.487393 where: bonds (distance) C4'-P energy: -132.456 bonds (distance) P-C4' energy: -130.401 flat angles C4'-P-C4' energy: -167.514 flat angles P-C4'-P energy: -110.610 tors. eta vs tors. theta energy: -238.506 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2606.102954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.102954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.360728 (E_RNA) where: Base-Base interactions energy: -1876.414 where: short stacking energy: -778.625 Base-Backbone interact. energy: 0.980 local terms energy: -737.926769 where: bonds (distance) C4'-P energy: -134.287 bonds (distance) P-C4' energy: -129.381 flat angles C4'-P-C4' energy: -158.748 flat angles P-C4'-P energy: -103.188 tors. eta vs tors. theta energy: -212.322 Dist. restrs. and SS energy: 7.258 (S_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: 238 Temperature: 1.100000 Total energy: -2560.605697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.605697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.304827 (E_RNA) where: Base-Base interactions energy: -1838.250 where: short stacking energy: -773.842 Base-Backbone interact. energy: -3.723 local terms energy: -726.331355 where: bonds (distance) C4'-P energy: -125.340 bonds (distance) P-C4' energy: -123.691 flat angles C4'-P-C4' energy: -157.158 flat angles P-C4'-P energy: -93.274 tors. eta vs tors. theta energy: -226.869 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: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -2394.854020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.854020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.023845 (E_RNA) where: Base-Base interactions energy: -1713.246 where: short stacking energy: -694.420 Base-Backbone interact. energy: -0.933 local terms energy: -688.845326 where: bonds (distance) C4'-P energy: -130.422 bonds (distance) P-C4' energy: -121.129 flat angles C4'-P-C4' energy: -145.168 flat angles P-C4'-P energy: -96.386 tors. eta vs tors. theta energy: -195.741 Dist. restrs. and SS energy: 8.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -2378.241678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.241678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.784727 (E_RNA) where: Base-Base interactions energy: -1707.009 where: short stacking energy: -699.214 Base-Backbone interact. energy: -3.640 local terms energy: -671.135289 where: bonds (distance) C4'-P energy: -129.924 bonds (distance) P-C4' energy: -114.607 flat angles C4'-P-C4' energy: -130.578 flat angles P-C4'-P energy: -104.412 tors. eta vs tors. theta energy: -191.613 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -2297.704993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.704993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.815113 (E_RNA) where: Base-Base interactions energy: -1677.959 where: short stacking energy: -653.426 Base-Backbone interact. energy: -2.651 local terms energy: -636.206073 where: bonds (distance) C4'-P energy: -101.509 bonds (distance) P-C4' energy: -131.158 flat angles C4'-P-C4' energy: -133.019 flat angles P-C4'-P energy: -87.957 tors. eta vs tors. theta energy: -182.563 Dist. restrs. and SS energy: 19.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -2239.306537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.306537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.398476 (E_RNA) where: Base-Base interactions energy: -1637.504 where: short stacking energy: -658.553 Base-Backbone interact. energy: -0.903 local terms energy: -603.991406 where: bonds (distance) C4'-P energy: -83.193 bonds (distance) P-C4' energy: -110.199 flat angles C4'-P-C4' energy: -137.355 flat angles P-C4'-P energy: -84.146 tors. eta vs tors. theta energy: -189.099 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -2080.142506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.142506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.389626 (E_RNA) where: Base-Base interactions energy: -1488.154 where: short stacking energy: -629.089 Base-Backbone interact. energy: -3.209 local terms energy: -604.026236 where: bonds (distance) C4'-P energy: -117.753 bonds (distance) P-C4' energy: -106.583 flat angles C4'-P-C4' energy: -126.094 flat angles P-C4'-P energy: -94.664 tors. eta vs tors. theta energy: -158.932 Dist. restrs. and SS energy: 15.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2763.640544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.640544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.688094 (E_RNA) where: Base-Base interactions energy: -1957.097 where: short stacking energy: -811.995 Base-Backbone interact. energy: -1.071 local terms energy: -808.520500 where: bonds (distance) C4'-P energy: -139.573 bonds (distance) P-C4' energy: -142.333 flat angles C4'-P-C4' energy: -172.304 flat angles P-C4'-P energy: -122.275 tors. eta vs tors. theta energy: -232.034 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: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2734.430822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.430822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.673350 (E_RNA) where: Base-Base interactions energy: -1951.341 where: short stacking energy: -822.414 Base-Backbone interact. energy: -4.100 local terms energy: -781.232247 where: bonds (distance) C4'-P energy: -144.844 bonds (distance) P-C4' energy: -146.217 flat angles C4'-P-C4' energy: -160.527 flat angles P-C4'-P energy: -105.183 tors. eta vs tors. theta energy: -224.461 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2685.429409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.429409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.867419 (E_RNA) where: Base-Base interactions energy: -1905.237 where: short stacking energy: -784.850 Base-Backbone interact. energy: -1.061 local terms energy: -782.569981 where: bonds (distance) C4'-P energy: -131.087 bonds (distance) P-C4' energy: -147.325 flat angles C4'-P-C4' energy: -162.686 flat angles P-C4'-P energy: -108.878 tors. eta vs tors. theta energy: -232.593 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2600.727782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.727782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.096723 (E_RNA) where: Base-Base interactions energy: -1864.778 where: short stacking energy: -751.501 Base-Backbone interact. energy: -2.240 local terms energy: -742.078634 where: bonds (distance) C4'-P energy: -121.740 bonds (distance) P-C4' energy: -133.933 flat angles C4'-P-C4' energy: -171.251 flat angles P-C4'-P energy: -84.199 tors. eta vs tors. theta energy: -230.956 Dist. restrs. and SS energy: 8.369 (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: 239 Temperature: 1.100000 Total energy: -2575.337388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.337388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.882065 (E_RNA) where: Base-Base interactions energy: -1847.759 where: short stacking energy: -787.917 Base-Backbone interact. energy: -2.170 local terms energy: -732.953201 where: bonds (distance) C4'-P energy: -110.546 bonds (distance) P-C4' energy: -133.529 flat angles C4'-P-C4' energy: -153.851 flat angles P-C4'-P energy: -106.287 tors. eta vs tors. theta energy: -228.740 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -2418.029110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.029110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.199513 (E_RNA) where: Base-Base interactions energy: -1727.626 where: short stacking energy: -729.198 Base-Backbone interact. energy: -0.856 local terms energy: -693.717424 where: bonds (distance) C4'-P energy: -128.784 bonds (distance) P-C4' energy: -125.611 flat angles C4'-P-C4' energy: -139.017 flat angles P-C4'-P energy: -95.020 tors. eta vs tors. theta energy: -205.286 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -2385.044756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.044756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.569976 (E_RNA) where: Base-Base interactions energy: -1709.158 where: short stacking energy: -713.722 Base-Backbone interact. energy: -2.303 local terms energy: -683.109257 where: bonds (distance) C4'-P energy: -117.610 bonds (distance) P-C4' energy: -116.870 flat angles C4'-P-C4' energy: -148.908 flat angles P-C4'-P energy: -91.695 tors. eta vs tors. theta energy: -208.027 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -2308.030788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.030788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.700315 (E_RNA) where: Base-Base interactions energy: -1651.732 where: short stacking energy: -677.795 Base-Backbone interact. energy: -2.415 local terms energy: -669.552726 where: bonds (distance) C4'-P energy: -120.447 bonds (distance) P-C4' energy: -127.041 flat angles C4'-P-C4' energy: -142.075 flat angles P-C4'-P energy: -91.353 tors. eta vs tors. theta energy: -188.636 Dist. restrs. and SS energy: 15.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -2249.284963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.284963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.160468 (E_RNA) where: Base-Base interactions energy: -1592.365 where: short stacking energy: -645.290 Base-Backbone interact. energy: -2.415 local terms energy: -658.379740 where: bonds (distance) C4'-P energy: -104.070 bonds (distance) P-C4' energy: -112.988 flat angles C4'-P-C4' energy: -149.496 flat angles P-C4'-P energy: -90.904 tors. eta vs tors. theta energy: -200.922 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -2058.610436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.610436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.491858 (E_RNA) where: Base-Base interactions energy: -1481.399 where: short stacking energy: -596.954 Base-Backbone interact. energy: 0.651 local terms energy: -584.743621 where: bonds (distance) C4'-P energy: -115.222 bonds (distance) P-C4' energy: -93.917 flat angles C4'-P-C4' energy: -134.913 flat angles P-C4'-P energy: -68.797 tors. eta vs tors. theta energy: -171.895 Dist. restrs. and SS energy: 6.881 (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: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2774.003159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.003159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.042116 (E_RNA) where: Base-Base interactions energy: -1953.411 where: short stacking energy: -828.634 Base-Backbone interact. energy: -3.476 local terms energy: -819.155744 where: bonds (distance) C4'-P energy: -144.865 bonds (distance) P-C4' energy: -151.206 flat angles C4'-P-C4' energy: -170.405 flat angles P-C4'-P energy: -112.596 tors. eta vs tors. theta energy: -240.082 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2710.867711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.867711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.321899 (E_RNA) where: Base-Base interactions energy: -1918.479 where: short stacking energy: -799.850 Base-Backbone interact. energy: -4.092 local terms energy: -790.751352 where: bonds (distance) C4'-P energy: -143.411 bonds (distance) P-C4' energy: -142.149 flat angles C4'-P-C4' energy: -161.566 flat angles P-C4'-P energy: -112.922 tors. eta vs tors. theta energy: -230.703 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2697.594627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.594627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.866370 (E_RNA) where: Base-Base interactions energy: -1916.982 where: short stacking energy: -808.621 Base-Backbone interact. energy: -5.464 local terms energy: -779.420433 where: bonds (distance) C4'-P energy: -143.374 bonds (distance) P-C4' energy: -131.616 flat angles C4'-P-C4' energy: -163.212 flat angles P-C4'-P energy: -99.630 tors. eta vs tors. theta energy: -241.588 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2608.857251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.857251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.847310 (E_RNA) where: Base-Base interactions energy: -1901.235 where: short stacking energy: -784.655 Base-Backbone interact. energy: -3.334 local terms energy: -712.278416 where: bonds (distance) C4'-P energy: -113.488 bonds (distance) P-C4' energy: -126.829 flat angles C4'-P-C4' energy: -159.389 flat angles P-C4'-P energy: -92.056 tors. eta vs tors. theta energy: -220.516 Dist. restrs. and SS energy: 7.990 (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: 240 Temperature: 1.100000 Total energy: -2538.979514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.979514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.368729 (E_RNA) where: Base-Base interactions energy: -1828.641 where: short stacking energy: -781.741 Base-Backbone interact. energy: -3.854 local terms energy: -714.874555 where: bonds (distance) C4'-P energy: -121.985 bonds (distance) P-C4' energy: -120.255 flat angles C4'-P-C4' energy: -152.311 flat angles P-C4'-P energy: -91.584 tors. eta vs tors. theta energy: -228.739 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: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -2440.123060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.123060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.554097 (E_RNA) where: Base-Base interactions energy: -1779.841 where: short stacking energy: -731.069 Base-Backbone interact. energy: -3.418 local terms energy: -659.294618 where: bonds (distance) C4'-P energy: -113.961 bonds (distance) P-C4' energy: -113.264 flat angles C4'-P-C4' energy: -147.313 flat angles P-C4'-P energy: -88.278 tors. eta vs tors. theta energy: -196.478 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -2351.051236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.051236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.417965 (E_RNA) where: Base-Base interactions energy: -1682.354 where: short stacking energy: -672.083 Base-Backbone interact. energy: -0.848 local terms energy: -680.216265 where: bonds (distance) C4'-P energy: -106.996 bonds (distance) P-C4' energy: -144.823 flat angles C4'-P-C4' energy: -131.794 flat angles P-C4'-P energy: -94.410 tors. eta vs tors. theta energy: -202.193 Dist. restrs. and SS energy: 12.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -2269.551568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.551568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.279473 (E_RNA) where: Base-Base interactions energy: -1648.433 where: short stacking energy: -672.674 Base-Backbone interact. energy: -0.729 local terms energy: -645.117888 where: bonds (distance) C4'-P energy: -114.494 bonds (distance) P-C4' energy: -110.225 flat angles C4'-P-C4' energy: -137.196 flat angles P-C4'-P energy: -90.158 tors. eta vs tors. theta energy: -193.045 Dist. restrs. and SS energy: 24.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -2251.944193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.944193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.139001 (E_RNA) where: Base-Base interactions energy: -1619.709 where: short stacking energy: -679.371 Base-Backbone interact. energy: -1.696 local terms energy: -633.733295 where: bonds (distance) C4'-P energy: -111.886 bonds (distance) P-C4' energy: -114.684 flat angles C4'-P-C4' energy: -141.505 flat angles P-C4'-P energy: -82.728 tors. eta vs tors. theta energy: -182.930 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -2125.453359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.453359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.790329 (E_RNA) where: Base-Base interactions energy: -1556.234 where: short stacking energy: -640.944 Base-Backbone interact. energy: -2.786 local terms energy: -575.770177 where: bonds (distance) C4'-P energy: -93.514 bonds (distance) P-C4' energy: -106.748 flat angles C4'-P-C4' energy: -127.645 flat angles P-C4'-P energy: -73.813 tors. eta vs tors. theta energy: -174.051 Dist. restrs. and SS energy: 9.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2762.662279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.662279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.648428 (E_RNA) where: Base-Base interactions energy: -1958.305 where: short stacking energy: -817.055 Base-Backbone interact. energy: -2.188 local terms energy: -804.155601 where: bonds (distance) C4'-P energy: -137.929 bonds (distance) P-C4' energy: -146.216 flat angles C4'-P-C4' energy: -162.530 flat angles P-C4'-P energy: -117.048 tors. eta vs tors. theta energy: -240.433 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2749.412640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.412640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.852755 (E_RNA) where: Base-Base interactions energy: -1963.683 where: short stacking energy: -823.424 Base-Backbone interact. energy: -3.720 local terms energy: -784.449744 where: bonds (distance) C4'-P energy: -125.955 bonds (distance) P-C4' energy: -134.161 flat angles C4'-P-C4' energy: -162.627 flat angles P-C4'-P energy: -121.908 tors. eta vs tors. theta energy: -239.798 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2661.281408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.281408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.130746 (E_RNA) where: Base-Base interactions energy: -1921.781 where: short stacking energy: -796.285 Base-Backbone interact. energy: 4.136 local terms energy: -746.485701 where: bonds (distance) C4'-P energy: -109.748 bonds (distance) P-C4' energy: -140.208 flat angles C4'-P-C4' energy: -157.742 flat angles P-C4'-P energy: -112.792 tors. eta vs tors. theta energy: -225.996 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2594.649005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.649005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.945726 (E_RNA) where: Base-Base interactions energy: -1868.024 where: short stacking energy: -752.294 Base-Backbone interact. energy: -2.351 local terms energy: -732.570654 where: bonds (distance) C4'-P energy: -126.368 bonds (distance) P-C4' energy: -139.943 flat angles C4'-P-C4' energy: -148.906 flat angles P-C4'-P energy: -103.673 tors. eta vs tors. theta energy: -213.681 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: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -2530.061911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.061911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.472788 (E_RNA) where: Base-Base interactions energy: -1795.844 where: short stacking energy: -744.837 Base-Backbone interact. energy: -1.990 local terms energy: -738.638033 where: bonds (distance) C4'-P energy: -125.042 bonds (distance) P-C4' energy: -136.860 flat angles C4'-P-C4' energy: -151.149 flat angles P-C4'-P energy: -112.272 tors. eta vs tors. theta energy: -213.314 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: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -2421.232445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.232445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.704231 (E_RNA) where: Base-Base interactions energy: -1745.342 where: short stacking energy: -723.466 Base-Backbone interact. energy: 1.830 local terms energy: -680.192248 where: bonds (distance) C4'-P energy: -115.872 bonds (distance) P-C4' energy: -110.746 flat angles C4'-P-C4' energy: -148.101 flat angles P-C4'-P energy: -92.709 tors. eta vs tors. theta energy: -212.764 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: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -2389.138724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.138724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.875049 (E_RNA) where: Base-Base interactions energy: -1702.039 where: short stacking energy: -714.365 Base-Backbone interact. energy: 0.385 local terms energy: -698.220744 where: bonds (distance) C4'-P energy: -120.240 bonds (distance) P-C4' energy: -138.655 flat angles C4'-P-C4' energy: -143.293 flat angles P-C4'-P energy: -94.152 tors. eta vs tors. theta energy: -201.880 Dist. restrs. and SS energy: 10.736 (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: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -2281.755584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.755584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.670943 (E_RNA) where: Base-Base interactions energy: -1668.025 where: short stacking energy: -699.240 Base-Backbone interact. energy: 0.022 local terms energy: -636.668037 where: bonds (distance) C4'-P energy: -110.581 bonds (distance) P-C4' energy: -104.129 flat angles C4'-P-C4' energy: -139.733 flat angles P-C4'-P energy: -87.700 tors. eta vs tors. theta energy: -194.525 Dist. restrs. and SS energy: 22.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -2253.654176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.654176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.594036 (E_RNA) where: Base-Base interactions energy: -1620.610 where: short stacking energy: -657.519 Base-Backbone interact. energy: -3.618 local terms energy: -634.365721 where: bonds (distance) C4'-P energy: -116.255 bonds (distance) P-C4' energy: -108.561 flat angles C4'-P-C4' energy: -138.672 flat angles P-C4'-P energy: -80.322 tors. eta vs tors. theta energy: -190.555 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -2165.787915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.787915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.824571 (E_RNA) where: Base-Base interactions energy: -1545.814 where: short stacking energy: -623.332 Base-Backbone interact. energy: 3.446 local terms energy: -633.456589 where: bonds (distance) C4'-P energy: -129.550 bonds (distance) P-C4' energy: -124.609 flat angles C4'-P-C4' energy: -124.523 flat angles P-C4'-P energy: -79.559 tors. eta vs tors. theta energy: -175.216 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: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2777.353015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.353015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.076811 (E_RNA) where: Base-Base interactions energy: -1986.455 where: short stacking energy: -813.252 Base-Backbone interact. energy: -1.652 local terms energy: -792.968965 where: bonds (distance) C4'-P energy: -147.383 bonds (distance) P-C4' energy: -144.440 flat angles C4'-P-C4' energy: -162.080 flat angles P-C4'-P energy: -107.401 tors. eta vs tors. theta energy: -231.665 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2681.843147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.843147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.757623 (E_RNA) where: Base-Base interactions energy: -1907.319 where: short stacking energy: -811.431 Base-Backbone interact. energy: -0.979 local terms energy: -776.459350 where: bonds (distance) C4'-P energy: -139.387 bonds (distance) P-C4' energy: -126.848 flat angles C4'-P-C4' energy: -159.540 flat angles P-C4'-P energy: -113.669 tors. eta vs tors. theta energy: -237.016 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2721.679134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.679134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.719302 (E_RNA) where: Base-Base interactions energy: -1967.583 where: short stacking energy: -805.296 Base-Backbone interact. energy: -4.101 local terms energy: -753.035599 where: bonds (distance) C4'-P energy: -129.180 bonds (distance) P-C4' energy: -135.956 flat angles C4'-P-C4' energy: -156.483 flat angles P-C4'-P energy: -102.648 tors. eta vs tors. theta energy: -228.769 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2589.171160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.171160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.432922 (E_RNA) where: Base-Base interactions energy: -1844.052 where: short stacking energy: -757.333 Base-Backbone interact. energy: -4.104 local terms energy: -749.277134 where: bonds (distance) C4'-P energy: -120.696 bonds (distance) P-C4' energy: -142.089 flat angles C4'-P-C4' energy: -160.462 flat angles P-C4'-P energy: -100.523 tors. eta vs tors. theta energy: -225.508 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -2509.901613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.901613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.838827 (E_RNA) where: Base-Base interactions energy: -1764.320 where: short stacking energy: -773.667 Base-Backbone interact. energy: -0.439 local terms energy: -756.080149 where: bonds (distance) C4'-P energy: -128.872 bonds (distance) P-C4' energy: -134.251 flat angles C4'-P-C4' energy: -160.295 flat angles P-C4'-P energy: -106.014 tors. eta vs tors. theta energy: -226.648 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: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -2413.963757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.963757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.684684 (E_RNA) where: Base-Base interactions energy: -1755.621 where: short stacking energy: -703.400 Base-Backbone interact. energy: -2.314 local terms energy: -661.750145 where: bonds (distance) C4'-P energy: -110.980 bonds (distance) P-C4' energy: -117.738 flat angles C4'-P-C4' energy: -146.685 flat angles P-C4'-P energy: -89.082 tors. eta vs tors. theta energy: -197.264 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: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -2403.016845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.016845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.624330 (E_RNA) where: Base-Base interactions energy: -1719.496 where: short stacking energy: -712.531 Base-Backbone interact. energy: 0.627 local terms energy: -695.755521 where: bonds (distance) C4'-P energy: -104.159 bonds (distance) P-C4' energy: -132.579 flat angles C4'-P-C4' energy: -153.740 flat angles P-C4'-P energy: -101.043 tors. eta vs tors. theta energy: -204.235 Dist. restrs. and SS energy: 11.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -2234.328242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.328242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.315812 (E_RNA) where: Base-Base interactions energy: -1601.144 where: short stacking energy: -653.813 Base-Backbone interact. energy: -1.556 local terms energy: -647.615795 where: bonds (distance) C4'-P energy: -118.973 bonds (distance) P-C4' energy: -124.146 flat angles C4'-P-C4' energy: -132.973 flat angles P-C4'-P energy: -87.665 tors. eta vs tors. theta energy: -183.860 Dist. restrs. and SS energy: 15.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -2269.480780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.480780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.766734 (E_RNA) where: Base-Base interactions energy: -1665.525 where: short stacking energy: -668.912 Base-Backbone interact. energy: -0.358 local terms energy: -608.883955 where: bonds (distance) C4'-P energy: -99.030 bonds (distance) P-C4' energy: -106.522 flat angles C4'-P-C4' energy: -144.065 flat angles P-C4'-P energy: -77.476 tors. eta vs tors. theta energy: -181.791 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -2106.317768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.317768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.884003 (E_RNA) where: Base-Base interactions energy: -1526.347 where: short stacking energy: -615.839 Base-Backbone interact. energy: 0.801 local terms energy: -594.338007 where: bonds (distance) C4'-P energy: -105.513 bonds (distance) P-C4' energy: -124.900 flat angles C4'-P-C4' energy: -121.794 flat angles P-C4'-P energy: -74.349 tors. eta vs tors. theta energy: -167.782 Dist. restrs. and SS energy: 13.566 (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: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2785.775796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.775796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.646153 (E_RNA) where: Base-Base interactions energy: -1985.539 where: short stacking energy: -833.684 Base-Backbone interact. energy: -2.124 local terms energy: -800.982939 where: bonds (distance) C4'-P energy: -139.513 bonds (distance) P-C4' energy: -147.075 flat angles C4'-P-C4' energy: -149.361 flat angles P-C4'-P energy: -122.649 tors. eta vs tors. theta energy: -242.384 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: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2709.031276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.031276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.003792 (E_RNA) where: Base-Base interactions energy: -1919.076 where: short stacking energy: -816.291 Base-Backbone interact. energy: -2.582 local terms energy: -792.345775 where: bonds (distance) C4'-P energy: -132.146 bonds (distance) P-C4' energy: -140.734 flat angles C4'-P-C4' energy: -161.378 flat angles P-C4'-P energy: -117.573 tors. eta vs tors. theta energy: -240.515 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: 243 Temperature: 1.000000 Total energy: -2724.263105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.263105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.395799 (E_RNA) where: Base-Base interactions energy: -1942.519 where: short stacking energy: -797.463 Base-Backbone interact. energy: -2.923 local terms energy: -781.953848 where: bonds (distance) C4'-P energy: -140.982 bonds (distance) P-C4' energy: -130.810 flat angles C4'-P-C4' energy: -165.401 flat angles P-C4'-P energy: -112.144 tors. eta vs tors. theta energy: -232.617 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2592.068255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.068255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.758699 (E_RNA) where: Base-Base interactions energy: -1827.138 where: short stacking energy: -747.738 Base-Backbone interact. energy: -1.847 local terms energy: -773.773900 where: bonds (distance) C4'-P energy: -151.961 bonds (distance) P-C4' energy: -136.076 flat angles C4'-P-C4' energy: -156.004 flat angles P-C4'-P energy: -105.234 tors. eta vs tors. theta energy: -224.499 Dist. restrs. and SS energy: 10.690 (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: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -2500.389620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.389620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.158500 (E_RNA) where: Base-Base interactions energy: -1771.700 where: short stacking energy: -747.254 Base-Backbone interact. energy: -1.744 local terms energy: -734.714276 where: bonds (distance) C4'-P energy: -134.868 bonds (distance) P-C4' energy: -134.472 flat angles C4'-P-C4' energy: -145.684 flat angles P-C4'-P energy: -94.824 tors. eta vs tors. theta energy: -224.866 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -2424.137710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.137710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.232505 (E_RNA) where: Base-Base interactions energy: -1721.488 where: short stacking energy: -701.490 Base-Backbone interact. energy: -3.381 local terms energy: -702.363434 where: bonds (distance) C4'-P energy: -124.882 bonds (distance) P-C4' energy: -125.096 flat angles C4'-P-C4' energy: -150.429 flat angles P-C4'-P energy: -101.504 tors. eta vs tors. theta energy: -200.453 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -2392.440027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.440027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.610022 (E_RNA) where: Base-Base interactions energy: -1709.411 where: short stacking energy: -714.055 Base-Backbone interact. energy: -3.543 local terms energy: -687.656184 where: bonds (distance) C4'-P energy: -126.901 bonds (distance) P-C4' energy: -115.037 flat angles C4'-P-C4' energy: -145.459 flat angles P-C4'-P energy: -97.036 tors. eta vs tors. theta energy: -203.223 Dist. restrs. and SS energy: 8.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -2223.061713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.061713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.539320 (E_RNA) where: Base-Base interactions energy: -1592.092 where: short stacking energy: -637.375 Base-Backbone interact. energy: -4.738 local terms energy: -645.709399 where: bonds (distance) C4'-P energy: -124.477 bonds (distance) P-C4' energy: -108.576 flat angles C4'-P-C4' energy: -139.539 flat angles P-C4'-P energy: -86.966 tors. eta vs tors. theta energy: -186.151 Dist. restrs. and SS energy: 19.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -2270.034172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.034172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.272855 (E_RNA) where: Base-Base interactions energy: -1644.656 where: short stacking energy: -689.483 Base-Backbone interact. energy: -2.411 local terms energy: -632.206035 where: bonds (distance) C4'-P energy: -104.060 bonds (distance) P-C4' energy: -122.382 flat angles C4'-P-C4' energy: -134.740 flat angles P-C4'-P energy: -80.421 tors. eta vs tors. theta energy: -190.602 Dist. restrs. and SS energy: 9.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -2092.130729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.130729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.542348 (E_RNA) where: Base-Base interactions energy: -1509.632 where: short stacking energy: -616.858 Base-Backbone interact. energy: 0.227 local terms energy: -593.138231 where: bonds (distance) C4'-P energy: -90.859 bonds (distance) P-C4' energy: -89.105 flat angles C4'-P-C4' energy: -140.931 flat angles P-C4'-P energy: -85.832 tors. eta vs tors. theta energy: -186.410 Dist. restrs. and SS energy: 10.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2764.083477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.083477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.181294 (E_RNA) where: Base-Base interactions energy: -1975.073 where: short stacking energy: -823.962 Base-Backbone interact. energy: -1.317 local terms energy: -790.790843 where: bonds (distance) C4'-P energy: -149.974 bonds (distance) P-C4' energy: -134.676 flat angles C4'-P-C4' energy: -170.848 flat angles P-C4'-P energy: -99.270 tors. eta vs tors. theta energy: -236.022 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2701.236131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.236131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.636113 (E_RNA) where: Base-Base interactions energy: -1938.440 where: short stacking energy: -815.241 Base-Backbone interact. energy: -0.238 local terms energy: -764.957385 where: bonds (distance) C4'-P energy: -128.019 bonds (distance) P-C4' energy: -136.577 flat angles C4'-P-C4' energy: -162.486 flat angles P-C4'-P energy: -100.188 tors. eta vs tors. theta energy: -237.686 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2706.135748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.135748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.852753 (E_RNA) where: Base-Base interactions energy: -1925.276 where: short stacking energy: -789.071 Base-Backbone interact. energy: -3.217 local terms energy: -781.359980 where: bonds (distance) C4'-P energy: -148.832 bonds (distance) P-C4' energy: -130.893 flat angles C4'-P-C4' energy: -165.900 flat angles P-C4'-P energy: -98.022 tors. eta vs tors. theta energy: -237.712 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2586.718878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.718878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.898646 (E_RNA) where: Base-Base interactions energy: -1860.254 where: short stacking energy: -760.021 Base-Backbone interact. energy: -2.383 local terms energy: -732.261781 where: bonds (distance) C4'-P energy: -109.066 bonds (distance) P-C4' energy: -119.273 flat angles C4'-P-C4' energy: -165.890 flat angles P-C4'-P energy: -106.826 tors. eta vs tors. theta energy: -231.206 Dist. restrs. and SS energy: 8.180 (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: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2525.158886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.158886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.315381 (E_RNA) where: Base-Base interactions energy: -1795.132 where: short stacking energy: -734.644 Base-Backbone interact. energy: -1.399 local terms energy: -738.784463 where: bonds (distance) C4'-P energy: -125.965 bonds (distance) P-C4' energy: -139.769 flat angles C4'-P-C4' energy: -156.811 flat angles P-C4'-P energy: -102.200 tors. eta vs tors. theta energy: -214.040 Dist. restrs. and SS energy: 10.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -2407.561714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.561714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.785097 (E_RNA) where: Base-Base interactions energy: -1720.253 where: short stacking energy: -717.161 Base-Backbone interact. energy: -2.476 local terms energy: -688.056520 where: bonds (distance) C4'-P energy: -127.533 bonds (distance) P-C4' energy: -127.824 flat angles C4'-P-C4' energy: -145.967 flat angles P-C4'-P energy: -89.025 tors. eta vs tors. theta energy: -197.707 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -2347.113577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.113577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.147342 (E_RNA) where: Base-Base interactions energy: -1689.542 where: short stacking energy: -699.316 Base-Backbone interact. energy: 0.297 local terms energy: -671.902347 where: bonds (distance) C4'-P energy: -118.606 bonds (distance) P-C4' energy: -109.522 flat angles C4'-P-C4' energy: -153.421 flat angles P-C4'-P energy: -83.453 tors. eta vs tors. theta energy: -206.902 Dist. restrs. and SS energy: 14.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -2245.934274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.934274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.397378 (E_RNA) where: Base-Base interactions energy: -1612.057 where: short stacking energy: -668.245 Base-Backbone interact. energy: -2.164 local terms energy: -651.176155 where: bonds (distance) C4'-P energy: -96.960 bonds (distance) P-C4' energy: -119.778 flat angles C4'-P-C4' energy: -143.914 flat angles P-C4'-P energy: -92.121 tors. eta vs tors. theta energy: -198.403 Dist. restrs. and SS energy: 19.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -2255.220704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.220704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.865864 (E_RNA) where: Base-Base interactions energy: -1641.676 where: short stacking energy: -674.647 Base-Backbone interact. energy: -0.143 local terms energy: -624.046958 where: bonds (distance) C4'-P energy: -101.889 bonds (distance) P-C4' energy: -112.506 flat angles C4'-P-C4' energy: -133.081 flat angles P-C4'-P energy: -82.225 tors. eta vs tors. theta energy: -194.345 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: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -2090.624570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.624570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.990391 (E_RNA) where: Base-Base interactions energy: -1518.781 where: short stacking energy: -609.245 Base-Backbone interact. energy: 1.950 local terms energy: -582.159297 where: bonds (distance) C4'-P energy: -110.903 bonds (distance) P-C4' energy: -101.686 flat angles C4'-P-C4' energy: -130.788 flat angles P-C4'-P energy: -62.330 tors. eta vs tors. theta energy: -176.454 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: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2783.127672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.127672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.262193 (E_RNA) where: Base-Base interactions energy: -1993.409 where: short stacking energy: -817.594 Base-Backbone interact. energy: -1.145 local terms energy: -792.707638 where: bonds (distance) C4'-P energy: -132.564 bonds (distance) P-C4' energy: -146.138 flat angles C4'-P-C4' energy: -170.761 flat angles P-C4'-P energy: -116.118 tors. eta vs tors. theta energy: -227.127 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2756.521950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.521950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.571821 (E_RNA) where: Base-Base interactions energy: -1986.128 where: short stacking energy: -831.086 Base-Backbone interact. energy: -2.083 local terms energy: -771.361003 where: bonds (distance) C4'-P energy: -132.565 bonds (distance) P-C4' energy: -128.381 flat angles C4'-P-C4' energy: -169.226 flat angles P-C4'-P energy: -111.667 tors. eta vs tors. theta energy: -229.522 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2662.025334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.025334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.298681 (E_RNA) where: Base-Base interactions energy: -1907.304 where: short stacking energy: -802.503 Base-Backbone interact. energy: -1.620 local terms energy: -755.373779 where: bonds (distance) C4'-P energy: -142.302 bonds (distance) P-C4' energy: -124.263 flat angles C4'-P-C4' energy: -161.004 flat angles P-C4'-P energy: -105.177 tors. eta vs tors. theta energy: -222.627 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2556.763177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.763177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.327629 (E_RNA) where: Base-Base interactions energy: -1801.190 where: short stacking energy: -736.123 Base-Backbone interact. energy: -0.186 local terms energy: -764.951227 where: bonds (distance) C4'-P energy: -128.485 bonds (distance) P-C4' energy: -133.332 flat angles C4'-P-C4' energy: -169.196 flat angles P-C4'-P energy: -114.236 tors. eta vs tors. theta energy: -219.702 Dist. restrs. and SS energy: 9.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2536.778685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.778685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.726972 (E_RNA) where: Base-Base interactions energy: -1843.633 where: short stacking energy: -762.256 Base-Backbone interact. energy: -2.454 local terms energy: -699.640252 where: bonds (distance) C4'-P energy: -122.060 bonds (distance) P-C4' energy: -130.200 flat angles C4'-P-C4' energy: -142.987 flat angles P-C4'-P energy: -90.720 tors. eta vs tors. theta energy: -213.673 Dist. restrs. and SS energy: 8.948 (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: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -2445.642129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.642129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.001962 (E_RNA) where: Base-Base interactions energy: -1729.808 where: short stacking energy: -714.830 Base-Backbone interact. energy: -3.300 local terms energy: -725.893650 where: bonds (distance) C4'-P energy: -126.746 bonds (distance) P-C4' energy: -140.924 flat angles C4'-P-C4' energy: -155.548 flat angles P-C4'-P energy: -89.075 tors. eta vs tors. theta energy: -213.602 Dist. restrs. and SS energy: 13.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -2429.567273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.567273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.090764 (E_RNA) where: Base-Base interactions energy: -1740.004 where: short stacking energy: -698.729 Base-Backbone interact. energy: -1.919 local terms energy: -693.167708 where: bonds (distance) C4'-P energy: -132.751 bonds (distance) P-C4' energy: -127.778 flat angles C4'-P-C4' energy: -146.980 flat angles P-C4'-P energy: -85.746 tors. eta vs tors. theta energy: -199.914 Dist. restrs. and SS energy: 5.523 (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: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -2314.279508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.279508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.045290 (E_RNA) where: Base-Base interactions energy: -1672.861 where: short stacking energy: -680.847 Base-Backbone interact. energy: -1.219 local terms energy: -646.965164 where: bonds (distance) C4'-P energy: -131.989 bonds (distance) P-C4' energy: -125.078 flat angles C4'-P-C4' energy: -135.472 flat angles P-C4'-P energy: -73.925 tors. eta vs tors. theta energy: -180.502 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: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -2225.035299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.035299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.079475 (E_RNA) where: Base-Base interactions energy: -1620.141 where: short stacking energy: -684.931 Base-Backbone interact. energy: -1.124 local terms energy: -613.813994 where: bonds (distance) C4'-P energy: -94.760 bonds (distance) P-C4' energy: -116.518 flat angles C4'-P-C4' energy: -122.194 flat angles P-C4'-P energy: -83.896 tors. eta vs tors. theta energy: -196.446 Dist. restrs. and SS energy: 10.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -2119.781389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.781389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.462591 (E_RNA) where: Base-Base interactions energy: -1524.412 where: short stacking energy: -603.794 Base-Backbone interact. energy: -3.002 local terms energy: -603.049075 where: bonds (distance) C4'-P energy: -103.120 bonds (distance) P-C4' energy: -120.347 flat angles C4'-P-C4' energy: -127.269 flat angles P-C4'-P energy: -83.677 tors. eta vs tors. theta energy: -168.635 Dist. restrs. and SS energy: 10.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2783.389234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.389234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.545201 (E_RNA) where: Base-Base interactions energy: -1995.142 where: short stacking energy: -827.761 Base-Backbone interact. energy: -1.608 local terms energy: -789.795395 where: bonds (distance) C4'-P energy: -146.181 bonds (distance) P-C4' energy: -131.266 flat angles C4'-P-C4' energy: -165.301 flat angles P-C4'-P energy: -113.684 tors. eta vs tors. theta energy: -233.363 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2743.237376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.237376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.723417 (E_RNA) where: Base-Base interactions energy: -1954.645 where: short stacking energy: -814.807 Base-Backbone interact. energy: -0.639 local terms energy: -791.439951 where: bonds (distance) C4'-P energy: -144.957 bonds (distance) P-C4' energy: -147.942 flat angles C4'-P-C4' energy: -152.173 flat angles P-C4'-P energy: -107.134 tors. eta vs tors. theta energy: -239.234 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2648.457784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.457784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.449158 (E_RNA) where: Base-Base interactions energy: -1879.182 where: short stacking energy: -792.463 Base-Backbone interact. energy: -2.374 local terms energy: -770.892982 where: bonds (distance) C4'-P energy: -131.894 bonds (distance) P-C4' energy: -144.702 flat angles C4'-P-C4' energy: -162.909 flat angles P-C4'-P energy: -94.473 tors. eta vs tors. theta energy: -236.915 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2572.287587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.287587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.358439 (E_RNA) where: Base-Base interactions energy: -1809.956 where: short stacking energy: -764.645 Base-Backbone interact. energy: -2.394 local terms energy: -771.007959 where: bonds (distance) C4'-P energy: -145.248 bonds (distance) P-C4' energy: -129.337 flat angles C4'-P-C4' energy: -163.956 flat angles P-C4'-P energy: -105.084 tors. eta vs tors. theta energy: -227.382 Dist. restrs. and SS energy: 11.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -2513.723072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.723072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.142319 (E_RNA) where: Base-Base interactions energy: -1814.648 where: short stacking energy: -735.654 Base-Backbone interact. energy: -0.544 local terms energy: -706.950387 where: bonds (distance) C4'-P energy: -133.573 bonds (distance) P-C4' energy: -116.521 flat angles C4'-P-C4' energy: -152.342 flat angles P-C4'-P energy: -94.769 tors. eta vs tors. theta energy: -209.745 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -2398.391750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.391750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.443294 (E_RNA) where: Base-Base interactions energy: -1704.239 where: short stacking energy: -707.255 Base-Backbone interact. energy: -1.432 local terms energy: -701.771954 where: bonds (distance) C4'-P energy: -126.948 bonds (distance) P-C4' energy: -136.733 flat angles C4'-P-C4' energy: -136.790 flat angles P-C4'-P energy: -91.943 tors. eta vs tors. theta energy: -209.358 Dist. restrs. and SS energy: 9.052 (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: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -2381.835120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.835120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.801373 (E_RNA) where: Base-Base interactions energy: -1728.599 where: short stacking energy: -720.275 Base-Backbone interact. energy: -1.034 local terms energy: -658.168003 where: bonds (distance) C4'-P energy: -115.864 bonds (distance) P-C4' energy: -113.987 flat angles C4'-P-C4' energy: -150.525 flat angles P-C4'-P energy: -84.650 tors. eta vs tors. theta energy: -193.142 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -2304.868141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.868141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.155388 (E_RNA) where: Base-Base interactions energy: -1660.339 where: short stacking energy: -692.399 Base-Backbone interact. energy: -3.761 local terms energy: -646.055601 where: bonds (distance) C4'-P energy: -112.172 bonds (distance) P-C4' energy: -99.990 flat angles C4'-P-C4' energy: -145.334 flat angles P-C4'-P energy: -88.771 tors. eta vs tors. theta energy: -199.789 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -2176.835075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.835075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.799999 (E_RNA) where: Base-Base interactions energy: -1597.613 where: short stacking energy: -635.124 Base-Backbone interact. energy: -0.613 local terms energy: -592.574256 where: bonds (distance) C4'-P energy: -79.597 bonds (distance) P-C4' energy: -98.870 flat angles C4'-P-C4' energy: -145.717 flat angles P-C4'-P energy: -73.443 tors. eta vs tors. theta energy: -194.947 Dist. restrs. and SS energy: 13.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -2074.277510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.277510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.680460 (E_RNA) where: Base-Base interactions energy: -1514.695 where: short stacking energy: -615.971 Base-Backbone interact. energy: 9.548 local terms energy: -579.532657 where: bonds (distance) C4'-P energy: -86.854 bonds (distance) P-C4' energy: -119.740 flat angles C4'-P-C4' energy: -119.818 flat angles P-C4'-P energy: -81.621 tors. eta vs tors. theta energy: -171.499 Dist. restrs. and SS energy: 10.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2761.201800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.201800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.580558 (E_RNA) where: Base-Base interactions energy: -1973.729 where: short stacking energy: -817.410 Base-Backbone interact. energy: -0.652 local terms energy: -791.200165 where: bonds (distance) C4'-P energy: -135.191 bonds (distance) P-C4' energy: -136.207 flat angles C4'-P-C4' energy: -164.776 flat angles P-C4'-P energy: -115.672 tors. eta vs tors. theta energy: -239.353 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2735.044994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.044994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.271290 (E_RNA) where: Base-Base interactions energy: -1955.903 where: short stacking energy: -823.023 Base-Backbone interact. energy: 0.541 local terms energy: -782.909404 where: bonds (distance) C4'-P energy: -129.610 bonds (distance) P-C4' energy: -133.781 flat angles C4'-P-C4' energy: -163.831 flat angles P-C4'-P energy: -116.214 tors. eta vs tors. theta energy: -239.474 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2664.679236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.679236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.773520 (E_RNA) where: Base-Base interactions energy: -1891.933 where: short stacking energy: -798.166 Base-Backbone interact. energy: -2.087 local terms energy: -774.752746 where: bonds (distance) C4'-P energy: -121.170 bonds (distance) P-C4' energy: -150.153 flat angles C4'-P-C4' energy: -149.083 flat angles P-C4'-P energy: -112.771 tors. eta vs tors. theta energy: -241.576 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2589.708464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.708464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.217362 (E_RNA) where: Base-Base interactions energy: -1826.195 where: short stacking energy: -778.024 Base-Backbone interact. energy: -4.182 local terms energy: -765.840563 where: bonds (distance) C4'-P energy: -141.847 bonds (distance) P-C4' energy: -134.488 flat angles C4'-P-C4' energy: -159.620 flat angles P-C4'-P energy: -101.032 tors. eta vs tors. theta energy: -228.854 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -2511.750410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.750410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.008597 (E_RNA) where: Base-Base interactions energy: -1810.199 where: short stacking energy: -758.051 Base-Backbone interact. energy: -2.260 local terms energy: -708.548662 where: bonds (distance) C4'-P energy: -121.867 bonds (distance) P-C4' energy: -127.153 flat angles C4'-P-C4' energy: -162.123 flat angles P-C4'-P energy: -92.627 tors. eta vs tors. theta energy: -204.779 Dist. restrs. and SS energy: 9.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -2466.980107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.980107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.124169 (E_RNA) where: Base-Base interactions energy: -1769.585 where: short stacking energy: -724.372 Base-Backbone interact. energy: 3.073 local terms energy: -707.612629 where: bonds (distance) C4'-P energy: -107.561 bonds (distance) P-C4' energy: -141.414 flat angles C4'-P-C4' energy: -146.389 flat angles P-C4'-P energy: -95.453 tors. eta vs tors. theta energy: -216.796 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -2441.562076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.562076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.701571 (E_RNA) where: Base-Base interactions energy: -1754.010 where: short stacking energy: -709.782 Base-Backbone interact. energy: -1.293 local terms energy: -689.399171 where: bonds (distance) C4'-P energy: -124.420 bonds (distance) P-C4' energy: -123.366 flat angles C4'-P-C4' energy: -147.704 flat angles P-C4'-P energy: -95.835 tors. eta vs tors. theta energy: -198.075 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: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -2312.525937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.525937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.053933 (E_RNA) where: Base-Base interactions energy: -1675.709 where: short stacking energy: -660.328 Base-Backbone interact. energy: -1.536 local terms energy: -639.808517 where: bonds (distance) C4'-P energy: -120.516 bonds (distance) P-C4' energy: -115.409 flat angles C4'-P-C4' energy: -133.615 flat angles P-C4'-P energy: -77.917 tors. eta vs tors. theta energy: -192.353 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: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -2157.438535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.438535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.590522 (E_RNA) where: Base-Base interactions energy: -1545.555 where: short stacking energy: -618.554 Base-Backbone interact. energy: 0.981 local terms energy: -638.016456 where: bonds (distance) C4'-P energy: -97.077 bonds (distance) P-C4' energy: -126.669 flat angles C4'-P-C4' energy: -134.471 flat angles P-C4'-P energy: -96.282 tors. eta vs tors. theta energy: -183.517 Dist. restrs. and SS energy: 25.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -2121.260954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.260954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.248373 (E_RNA) where: Base-Base interactions energy: -1522.787 where: short stacking energy: -628.279 Base-Backbone interact. energy: -2.878 local terms energy: -606.583292 where: bonds (distance) C4'-P energy: -109.010 bonds (distance) P-C4' energy: -126.315 flat angles C4'-P-C4' energy: -108.084 flat angles P-C4'-P energy: -82.178 tors. eta vs tors. theta energy: -180.996 Dist. restrs. and SS energy: 10.987 (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: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2795.336461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.336461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.734515 (E_RNA) where: Base-Base interactions energy: -1999.328 where: short stacking energy: -826.009 Base-Backbone interact. energy: -5.075 local terms energy: -794.330712 where: bonds (distance) C4'-P energy: -133.312 bonds (distance) P-C4' energy: -136.200 flat angles C4'-P-C4' energy: -164.116 flat angles P-C4'-P energy: -120.125 tors. eta vs tors. theta energy: -240.578 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2711.822551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.822551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.209350 (E_RNA) where: Base-Base interactions energy: -1945.057 where: short stacking energy: -794.573 Base-Backbone interact. energy: -2.135 local terms energy: -769.017314 where: bonds (distance) C4'-P energy: -137.723 bonds (distance) P-C4' energy: -139.158 flat angles C4'-P-C4' energy: -170.659 flat angles P-C4'-P energy: -97.267 tors. eta vs tors. theta energy: -224.211 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2688.474890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.474890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.313002 (E_RNA) where: Base-Base interactions energy: -1926.034 where: short stacking energy: -821.062 Base-Backbone interact. energy: -3.327 local terms energy: -760.951998 where: bonds (distance) C4'-P energy: -133.426 bonds (distance) P-C4' energy: -127.416 flat angles C4'-P-C4' energy: -164.865 flat angles P-C4'-P energy: -95.770 tors. eta vs tors. theta energy: -239.475 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2593.199647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.199647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.865210 (E_RNA) where: Base-Base interactions energy: -1855.287 where: short stacking energy: -787.260 Base-Backbone interact. energy: -2.886 local terms energy: -743.692840 where: bonds (distance) C4'-P energy: -113.825 bonds (distance) P-C4' energy: -131.896 flat angles C4'-P-C4' energy: -158.963 flat angles P-C4'-P energy: -103.957 tors. eta vs tors. theta energy: -235.052 Dist. restrs. and SS energy: 8.666 (S_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: 248 Temperature: 1.100000 Total energy: -2505.114993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.114993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.976349 (E_RNA) where: Base-Base interactions energy: -1802.936 where: short stacking energy: -733.188 Base-Backbone interact. energy: -1.027 local terms energy: -713.013135 where: bonds (distance) C4'-P energy: -129.622 bonds (distance) P-C4' energy: -125.595 flat angles C4'-P-C4' energy: -152.552 flat angles P-C4'-P energy: -91.466 tors. eta vs tors. theta energy: -213.777 Dist. restrs. and SS energy: 11.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -2490.289596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.289596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.421012 (E_RNA) where: Base-Base interactions energy: -1790.619 where: short stacking energy: -747.806 Base-Backbone interact. energy: 0.048 local terms energy: -708.850142 where: bonds (distance) C4'-P energy: -126.605 bonds (distance) P-C4' energy: -116.293 flat angles C4'-P-C4' energy: -157.869 flat angles P-C4'-P energy: -88.436 tors. eta vs tors. theta energy: -219.648 Dist. restrs. and SS energy: 9.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -2382.711037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.711037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.252225 (E_RNA) where: Base-Base interactions energy: -1717.625 where: short stacking energy: -693.085 Base-Backbone interact. energy: -2.754 local terms energy: -668.872972 where: bonds (distance) C4'-P energy: -109.110 bonds (distance) P-C4' energy: -137.106 flat angles C4'-P-C4' energy: -144.428 flat angles P-C4'-P energy: -83.304 tors. eta vs tors. theta energy: -194.925 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: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -2333.298841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.298841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.090895 (E_RNA) where: Base-Base interactions energy: -1689.488 where: short stacking energy: -676.268 Base-Backbone interact. energy: -1.971 local terms energy: -646.631708 where: bonds (distance) C4'-P energy: -128.756 bonds (distance) P-C4' energy: -112.208 flat angles C4'-P-C4' energy: -158.651 flat angles P-C4'-P energy: -68.730 tors. eta vs tors. theta energy: -178.288 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -2217.388673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.388673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.402103 (E_RNA) where: Base-Base interactions energy: -1629.837 where: short stacking energy: -654.564 Base-Backbone interact. energy: 4.557 local terms energy: -620.122241 where: bonds (distance) C4'-P energy: -112.879 bonds (distance) P-C4' energy: -91.901 flat angles C4'-P-C4' energy: -136.883 flat angles P-C4'-P energy: -82.657 tors. eta vs tors. theta energy: -195.803 Dist. restrs. and SS energy: 28.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -2074.871954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.871954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.523674 (E_RNA) where: Base-Base interactions energy: -1487.575 where: short stacking energy: -612.290 Base-Backbone interact. energy: 3.731 local terms energy: -605.679744 where: bonds (distance) C4'-P energy: -111.676 bonds (distance) P-C4' energy: -110.218 flat angles C4'-P-C4' energy: -138.771 flat angles P-C4'-P energy: -93.750 tors. eta vs tors. theta energy: -151.265 Dist. restrs. and SS energy: 14.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2797.282280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.282280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.400858 (E_RNA) where: Base-Base interactions energy: -2001.142 where: short stacking energy: -848.079 Base-Backbone interact. energy: 0.456 local terms energy: -798.714547 where: bonds (distance) C4'-P energy: -135.090 bonds (distance) P-C4' energy: -139.463 flat angles C4'-P-C4' energy: -165.273 flat angles P-C4'-P energy: -116.294 tors. eta vs tors. theta energy: -242.594 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2748.670426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.670426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.913122 (E_RNA) where: Base-Base interactions energy: -1972.434 where: short stacking energy: -807.403 Base-Backbone interact. energy: -3.048 local terms energy: -777.431637 where: bonds (distance) C4'-P energy: -136.533 bonds (distance) P-C4' energy: -148.913 flat angles C4'-P-C4' energy: -156.684 flat angles P-C4'-P energy: -97.659 tors. eta vs tors. theta energy: -237.643 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2678.248096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.248096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.217054 (E_RNA) where: Base-Base interactions energy: -1916.206 where: short stacking energy: -789.806 Base-Backbone interact. energy: 1.337 local terms energy: -767.347391 where: bonds (distance) C4'-P energy: -132.043 bonds (distance) P-C4' energy: -119.988 flat angles C4'-P-C4' energy: -160.534 flat angles P-C4'-P energy: -130.367 tors. eta vs tors. theta energy: -224.416 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: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2580.445656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.445656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.940658 (E_RNA) where: Base-Base interactions energy: -1816.790 where: short stacking energy: -762.336 Base-Backbone interact. energy: -1.127 local terms energy: -774.022951 where: bonds (distance) C4'-P energy: -140.334 bonds (distance) P-C4' energy: -126.674 flat angles C4'-P-C4' energy: -157.080 flat angles P-C4'-P energy: -117.294 tors. eta vs tors. theta energy: -232.641 Dist. restrs. and SS energy: 11.495 (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: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -2528.321381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.321381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.281700 (E_RNA) where: Base-Base interactions energy: -1828.203 where: short stacking energy: -764.594 Base-Backbone interact. energy: -0.570 local terms energy: -707.508234 where: bonds (distance) C4'-P energy: -124.606 bonds (distance) P-C4' energy: -128.618 flat angles C4'-P-C4' energy: -147.632 flat angles P-C4'-P energy: -90.574 tors. eta vs tors. theta energy: -216.079 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -2440.139043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.139043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.221341 (E_RNA) where: Base-Base interactions energy: -1755.638 where: short stacking energy: -739.119 Base-Backbone interact. energy: -1.649 local terms energy: -690.934607 where: bonds (distance) C4'-P energy: -109.619 bonds (distance) P-C4' energy: -109.654 flat angles C4'-P-C4' energy: -152.762 flat angles P-C4'-P energy: -95.718 tors. eta vs tors. theta energy: -223.182 Dist. restrs. and SS energy: 8.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -2360.756204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.756204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.079406 (E_RNA) where: Base-Base interactions energy: -1711.980 where: short stacking energy: -691.768 Base-Backbone interact. energy: 0.952 local terms energy: -657.051576 where: bonds (distance) C4'-P energy: -100.915 bonds (distance) P-C4' energy: -125.500 flat angles C4'-P-C4' energy: -143.368 flat angles P-C4'-P energy: -92.212 tors. eta vs tors. theta energy: -195.057 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: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -2308.676421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.676421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.727792 (E_RNA) where: Base-Base interactions energy: -1665.093 where: short stacking energy: -701.747 Base-Backbone interact. energy: -0.752 local terms energy: -646.882676 where: bonds (distance) C4'-P energy: -109.259 bonds (distance) P-C4' energy: -115.921 flat angles C4'-P-C4' energy: -134.934 flat angles P-C4'-P energy: -83.165 tors. eta vs tors. theta energy: -203.603 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -2208.145984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.145984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.127260 (E_RNA) where: Base-Base interactions energy: -1591.121 where: short stacking energy: -668.599 Base-Backbone interact. energy: 2.941 local terms energy: -634.947219 where: bonds (distance) C4'-P energy: -111.411 bonds (distance) P-C4' energy: -97.200 flat angles C4'-P-C4' energy: -137.486 flat angles P-C4'-P energy: -101.373 tors. eta vs tors. theta energy: -187.478 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: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -2048.223731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.223731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.123600 (E_RNA) where: Base-Base interactions energy: -1464.794 where: short stacking energy: -588.676 Base-Backbone interact. energy: -3.753 local terms energy: -589.576348 where: bonds (distance) C4'-P energy: -110.270 bonds (distance) P-C4' energy: -116.455 flat angles C4'-P-C4' energy: -111.912 flat angles P-C4'-P energy: -83.332 tors. eta vs tors. theta energy: -167.607 Dist. restrs. and SS energy: 9.900 (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: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2774.769301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.769301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.390224 (E_RNA) where: Base-Base interactions energy: -1971.224 where: short stacking energy: -820.234 Base-Backbone interact. energy: -2.305 local terms energy: -803.861754 where: bonds (distance) C4'-P energy: -134.779 bonds (distance) P-C4' energy: -148.200 flat angles C4'-P-C4' energy: -174.837 flat angles P-C4'-P energy: -108.821 tors. eta vs tors. theta energy: -237.225 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2749.427884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.427884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.486545 (E_RNA) where: Base-Base interactions energy: -1973.089 where: short stacking energy: -828.188 Base-Backbone interact. energy: -2.249 local terms energy: -777.148537 where: bonds (distance) C4'-P energy: -120.300 bonds (distance) P-C4' energy: -137.819 flat angles C4'-P-C4' energy: -158.809 flat angles P-C4'-P energy: -120.666 tors. eta vs tors. theta energy: -239.555 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2678.928404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.928404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.386918 (E_RNA) where: Base-Base interactions energy: -1893.899 where: short stacking energy: -816.621 Base-Backbone interact. energy: -4.698 local terms energy: -783.790424 where: bonds (distance) C4'-P energy: -129.766 bonds (distance) P-C4' energy: -138.926 flat angles C4'-P-C4' energy: -168.555 flat angles P-C4'-P energy: -118.309 tors. eta vs tors. theta energy: -228.235 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2535.581492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.581492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.812251 (E_RNA) where: Base-Base interactions energy: -1817.959 where: short stacking energy: -775.098 Base-Backbone interact. energy: -2.120 local terms energy: -726.733413 where: bonds (distance) C4'-P energy: -120.888 bonds (distance) P-C4' energy: -130.316 flat angles C4'-P-C4' energy: -150.320 flat angles P-C4'-P energy: -94.969 tors. eta vs tors. theta energy: -230.241 Dist. restrs. and SS energy: 11.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -2522.072189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.072189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.973488 (E_RNA) where: Base-Base interactions energy: -1839.624 where: short stacking energy: -751.424 Base-Backbone interact. energy: -1.920 local terms energy: -689.429825 where: bonds (distance) C4'-P energy: -105.494 bonds (distance) P-C4' energy: -128.407 flat angles C4'-P-C4' energy: -142.766 flat angles P-C4'-P energy: -99.032 tors. eta vs tors. theta energy: -213.730 Dist. restrs. and SS energy: 8.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -2441.594289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.594289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.107310 (E_RNA) where: Base-Base interactions energy: -1729.980 where: short stacking energy: -720.674 Base-Backbone interact. energy: -2.365 local terms energy: -716.762058 where: bonds (distance) C4'-P energy: -129.241 bonds (distance) P-C4' energy: -130.904 flat angles C4'-P-C4' energy: -148.643 flat angles P-C4'-P energy: -97.339 tors. eta vs tors. theta energy: -210.636 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -2370.027534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.027534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.202045 (E_RNA) where: Base-Base interactions energy: -1701.346 where: short stacking energy: -702.525 Base-Backbone interact. energy: 0.620 local terms energy: -673.476604 where: bonds (distance) C4'-P energy: -117.896 bonds (distance) P-C4' energy: -113.636 flat angles C4'-P-C4' energy: -148.922 flat angles P-C4'-P energy: -90.726 tors. eta vs tors. theta energy: -202.296 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -2324.496557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.496557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.871598 (E_RNA) where: Base-Base interactions energy: -1662.382 where: short stacking energy: -674.479 Base-Backbone interact. energy: -2.739 local terms energy: -666.750605 where: bonds (distance) C4'-P energy: -118.328 bonds (distance) P-C4' energy: -108.611 flat angles C4'-P-C4' energy: -141.777 flat angles P-C4'-P energy: -90.841 tors. eta vs tors. theta energy: -207.194 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: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -2195.088109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.088109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.800739 (E_RNA) where: Base-Base interactions energy: -1578.933 where: short stacking energy: -631.500 Base-Backbone interact. energy: 2.206 local terms energy: -636.073493 where: bonds (distance) C4'-P energy: -110.408 bonds (distance) P-C4' energy: -121.403 flat angles C4'-P-C4' energy: -128.409 flat angles P-C4'-P energy: -89.250 tors. eta vs tors. theta energy: -186.604 Dist. restrs. and SS energy: 17.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -2044.102243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.102243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.620292 (E_RNA) where: Base-Base interactions energy: -1490.913 where: short stacking energy: -595.274 Base-Backbone interact. energy: -1.448 local terms energy: -560.259591 where: bonds (distance) C4'-P energy: -107.522 bonds (distance) P-C4' energy: -91.382 flat angles C4'-P-C4' energy: -141.719 flat angles P-C4'-P energy: -51.230 tors. eta vs tors. theta energy: -168.407 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2800.733765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.733765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.479313 (E_RNA) where: Base-Base interactions energy: -1985.272 where: short stacking energy: -821.895 Base-Backbone interact. energy: -2.976 local terms energy: -820.231738 where: bonds (distance) C4'-P energy: -140.278 bonds (distance) P-C4' energy: -142.321 flat angles C4'-P-C4' energy: -171.003 flat angles P-C4'-P energy: -125.073 tors. eta vs tors. theta energy: -241.557 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2758.590063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.590063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.136354 (E_RNA) where: Base-Base interactions energy: -1985.723 where: short stacking energy: -828.841 Base-Backbone interact. energy: -0.585 local terms energy: -774.828190 where: bonds (distance) C4'-P energy: -122.914 bonds (distance) P-C4' energy: -146.668 flat angles C4'-P-C4' energy: -168.450 flat angles P-C4'-P energy: -109.242 tors. eta vs tors. theta energy: -227.554 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2680.136155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.136155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.028778 (E_RNA) where: Base-Base interactions energy: -1929.553 where: short stacking energy: -794.605 Base-Backbone interact. energy: -2.316 local terms energy: -750.159161 where: bonds (distance) C4'-P energy: -109.206 bonds (distance) P-C4' energy: -136.456 flat angles C4'-P-C4' energy: -171.086 flat angles P-C4'-P energy: -99.892 tors. eta vs tors. theta energy: -233.519 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2567.598986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.598986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.948997 (E_RNA) where: Base-Base interactions energy: -1834.289 where: short stacking energy: -788.429 Base-Backbone interact. energy: -2.098 local terms energy: -742.562254 where: bonds (distance) C4'-P energy: -134.116 bonds (distance) P-C4' energy: -129.503 flat angles C4'-P-C4' energy: -154.232 flat angles P-C4'-P energy: -99.471 tors. eta vs tors. theta energy: -225.240 Dist. restrs. and SS energy: 11.350 (S_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: 251 Temperature: 1.100000 Total energy: -2470.151879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.151879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.808720 (E_RNA) where: Base-Base interactions energy: -1769.019 where: short stacking energy: -707.183 Base-Backbone interact. energy: -3.838 local terms energy: -705.951876 where: bonds (distance) C4'-P energy: -127.704 bonds (distance) P-C4' energy: -110.213 flat angles C4'-P-C4' energy: -160.517 flat angles P-C4'-P energy: -106.633 tors. eta vs tors. theta energy: -200.884 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: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -2452.947767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.947767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.554871 (E_RNA) where: Base-Base interactions energy: -1769.972 where: short stacking energy: -737.422 Base-Backbone interact. energy: -2.233 local terms energy: -691.349390 where: bonds (distance) C4'-P energy: -101.519 bonds (distance) P-C4' energy: -127.007 flat angles C4'-P-C4' energy: -151.122 flat angles P-C4'-P energy: -89.463 tors. eta vs tors. theta energy: -222.238 Dist. restrs. and SS energy: 10.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -2375.350603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.350603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.490758 (E_RNA) where: Base-Base interactions energy: -1710.316 where: short stacking energy: -719.326 Base-Backbone interact. energy: -2.278 local terms energy: -668.896213 where: bonds (distance) C4'-P energy: -118.155 bonds (distance) P-C4' energy: -120.125 flat angles C4'-P-C4' energy: -134.554 flat angles P-C4'-P energy: -102.013 tors. eta vs tors. theta energy: -194.049 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -2279.105022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.105022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.012283 (E_RNA) where: Base-Base interactions energy: -1632.880 where: short stacking energy: -685.380 Base-Backbone interact. energy: 0.372 local terms energy: -653.504301 where: bonds (distance) C4'-P energy: -117.262 bonds (distance) P-C4' energy: -124.441 flat angles C4'-P-C4' energy: -137.575 flat angles P-C4'-P energy: -91.149 tors. eta vs tors. theta energy: -183.078 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -2233.619223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.619223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.659070 (E_RNA) where: Base-Base interactions energy: -1605.632 where: short stacking energy: -669.357 Base-Backbone interact. energy: 8.135 local terms energy: -654.161789 where: bonds (distance) C4'-P energy: -119.124 bonds (distance) P-C4' energy: -116.099 flat angles C4'-P-C4' energy: -134.796 flat angles P-C4'-P energy: -90.391 tors. eta vs tors. theta energy: -193.753 Dist. restrs. and SS energy: 18.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -2071.135996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.135996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.606906 (E_RNA) where: Base-Base interactions energy: -1504.641 where: short stacking energy: -597.190 Base-Backbone interact. energy: -0.133 local terms energy: -575.832695 where: bonds (distance) C4'-P energy: -100.738 bonds (distance) P-C4' energy: -106.932 flat angles C4'-P-C4' energy: -119.482 flat angles P-C4'-P energy: -89.722 tors. eta vs tors. theta energy: -158.959 Dist. restrs. and SS energy: 9.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2780.504738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.504738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.623002 (E_RNA) where: Base-Base interactions energy: -1983.604 where: short stacking energy: -813.741 Base-Backbone interact. energy: -4.491 local terms energy: -799.528116 where: bonds (distance) C4'-P energy: -132.462 bonds (distance) P-C4' energy: -132.282 flat angles C4'-P-C4' energy: -174.253 flat angles P-C4'-P energy: -118.842 tors. eta vs tors. theta energy: -241.688 Dist. restrs. and SS energy: 7.118 (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: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2765.065031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.065031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.759370 (E_RNA) where: Base-Base interactions energy: -1949.007 where: short stacking energy: -808.009 Base-Backbone interact. energy: -2.148 local terms energy: -817.603793 where: bonds (distance) C4'-P energy: -142.433 bonds (distance) P-C4' energy: -156.525 flat angles C4'-P-C4' energy: -172.654 flat angles P-C4'-P energy: -116.597 tors. eta vs tors. theta energy: -229.395 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2673.529301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.529301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.628760 (E_RNA) where: Base-Base interactions energy: -1920.077 where: short stacking energy: -789.850 Base-Backbone interact. energy: -0.769 local terms energy: -754.783218 where: bonds (distance) C4'-P energy: -124.171 bonds (distance) P-C4' energy: -140.435 flat angles C4'-P-C4' energy: -165.010 flat angles P-C4'-P energy: -96.337 tors. eta vs tors. theta energy: -228.831 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. 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: 1.050000 Total energy: -2567.345281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.345281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.970187 (E_RNA) where: Base-Base interactions energy: -1811.584 where: short stacking energy: -762.839 Base-Backbone interact. energy: -1.612 local terms energy: -760.773675 where: bonds (distance) C4'-P energy: -144.264 bonds (distance) P-C4' energy: -133.793 flat angles C4'-P-C4' energy: -155.825 flat angles P-C4'-P energy: -110.607 tors. eta vs tors. theta energy: -216.284 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -2518.614116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.614116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.740751 (E_RNA) where: Base-Base interactions energy: -1788.268 where: short stacking energy: -757.022 Base-Backbone interact. energy: -1.375 local terms energy: -737.097266 where: bonds (distance) C4'-P energy: -134.139 bonds (distance) P-C4' energy: -138.347 flat angles C4'-P-C4' energy: -157.070 flat angles P-C4'-P energy: -86.531 tors. eta vs tors. theta energy: -221.011 Dist. restrs. and SS energy: 8.127 (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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -2423.362345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.362345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.222254 (E_RNA) where: Base-Base interactions energy: -1756.916 where: short stacking energy: -734.690 Base-Backbone interact. energy: -1.159 local terms energy: -675.146670 where: bonds (distance) C4'-P energy: -124.386 bonds (distance) P-C4' energy: -135.452 flat angles C4'-P-C4' energy: -148.851 flat angles P-C4'-P energy: -83.138 tors. eta vs tors. theta energy: -183.321 Dist. restrs. and SS energy: 9.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -2363.833715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.833715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.263785 (E_RNA) where: Base-Base interactions energy: -1702.610 where: short stacking energy: -718.497 Base-Backbone interact. energy: 2.033 local terms energy: -667.686687 where: bonds (distance) C4'-P energy: -101.637 bonds (distance) P-C4' energy: -125.115 flat angles C4'-P-C4' energy: -138.066 flat angles P-C4'-P energy: -96.884 tors. eta vs tors. theta energy: -205.985 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: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -2323.879408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.879408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.111498 (E_RNA) where: Base-Base interactions energy: -1667.871 where: short stacking energy: -673.259 Base-Backbone interact. energy: 0.551 local terms energy: -662.791257 where: bonds (distance) C4'-P energy: -116.507 bonds (distance) P-C4' energy: -119.304 flat angles C4'-P-C4' energy: -128.679 flat angles P-C4'-P energy: -102.103 tors. eta vs tors. theta energy: -196.198 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -2223.572054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.572054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.118996 (E_RNA) where: Base-Base interactions energy: -1608.519 where: short stacking energy: -684.514 Base-Backbone interact. energy: 5.222 local terms energy: -640.822206 where: bonds (distance) C4'-P energy: -109.684 bonds (distance) P-C4' energy: -111.342 flat angles C4'-P-C4' energy: -137.967 flat angles P-C4'-P energy: -87.561 tors. eta vs tors. theta energy: -194.268 Dist. restrs. and SS energy: 20.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -2126.587350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.587350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.000465 (E_RNA) where: Base-Base interactions energy: -1529.378 where: short stacking energy: -620.220 Base-Backbone interact. energy: 2.700 local terms energy: -609.322825 where: bonds (distance) C4'-P energy: -109.300 bonds (distance) P-C4' energy: -92.386 flat angles C4'-P-C4' energy: -145.434 flat angles P-C4'-P energy: -98.841 tors. eta vs tors. theta energy: -163.363 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2776.612353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.612353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.436388 (E_RNA) where: Base-Base interactions energy: -1980.211 where: short stacking energy: -815.803 Base-Backbone interact. energy: -2.769 local terms energy: -796.455884 where: bonds (distance) C4'-P energy: -137.312 bonds (distance) P-C4' energy: -139.825 flat angles C4'-P-C4' energy: -170.469 flat angles P-C4'-P energy: -112.256 tors. eta vs tors. theta energy: -236.593 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2725.759745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.759745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.677548 (E_RNA) where: Base-Base interactions energy: -1929.954 where: short stacking energy: -800.387 Base-Backbone interact. energy: -1.298 local terms energy: -798.425633 where: bonds (distance) C4'-P energy: -124.302 bonds (distance) P-C4' energy: -159.359 flat angles C4'-P-C4' energy: -167.720 flat angles P-C4'-P energy: -113.201 tors. eta vs tors. theta energy: -233.843 Dist. restrs. and SS energy: 3.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2693.197897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.197897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.995345 (E_RNA) where: Base-Base interactions energy: -1918.860 where: short stacking energy: -777.987 Base-Backbone interact. energy: -1.954 local terms energy: -774.180888 where: bonds (distance) C4'-P energy: -138.433 bonds (distance) P-C4' energy: -133.553 flat angles C4'-P-C4' energy: -160.608 flat angles P-C4'-P energy: -119.004 tors. eta vs tors. theta energy: -222.583 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2561.002333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.002333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.898520 (E_RNA) where: Base-Base interactions energy: -1838.945 where: short stacking energy: -770.070 Base-Backbone interact. energy: -3.731 local terms energy: -730.223115 where: bonds (distance) C4'-P energy: -112.403 bonds (distance) P-C4' energy: -130.690 flat angles C4'-P-C4' energy: -166.197 flat angles P-C4'-P energy: -94.064 tors. eta vs tors. theta energy: -226.870 Dist. restrs. and SS energy: 11.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -2541.118319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.118319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.654772 (E_RNA) where: Base-Base interactions energy: -1811.721 where: short stacking energy: -770.728 Base-Backbone interact. energy: -2.141 local terms energy: -735.793352 where: bonds (distance) C4'-P energy: -114.819 bonds (distance) P-C4' energy: -143.696 flat angles C4'-P-C4' energy: -154.896 flat angles P-C4'-P energy: -93.636 tors. eta vs tors. theta energy: -228.746 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -2434.735381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.735381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.235651 (E_RNA) where: Base-Base interactions energy: -1754.161 where: short stacking energy: -731.820 Base-Backbone interact. energy: -3.501 local terms energy: -687.574403 where: bonds (distance) C4'-P energy: -115.481 bonds (distance) P-C4' energy: -116.602 flat angles C4'-P-C4' energy: -149.947 flat angles P-C4'-P energy: -92.775 tors. eta vs tors. theta energy: -212.769 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: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -2327.184407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.184407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.324513 (E_RNA) where: Base-Base interactions energy: -1663.391 where: short stacking energy: -671.302 Base-Backbone interact. energy: -5.630 local terms energy: -664.303638 where: bonds (distance) C4'-P energy: -121.637 bonds (distance) P-C4' energy: -114.412 flat angles C4'-P-C4' energy: -145.715 flat angles P-C4'-P energy: -96.600 tors. eta vs tors. theta energy: -185.940 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -2300.613134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.613134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.062615 (E_RNA) where: Base-Base interactions energy: -1674.568 where: short stacking energy: -689.251 Base-Backbone interact. energy: -2.047 local terms energy: -631.448323 where: bonds (distance) C4'-P energy: -103.931 bonds (distance) P-C4' energy: -118.096 flat angles C4'-P-C4' energy: -136.396 flat angles P-C4'-P energy: -85.311 tors. eta vs tors. theta energy: -187.714 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -2264.277846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.277846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.648124 (E_RNA) where: Base-Base interactions energy: -1620.874 where: short stacking energy: -672.742 Base-Backbone interact. energy: -1.213 local terms energy: -656.561407 where: bonds (distance) C4'-P energy: -111.975 bonds (distance) P-C4' energy: -119.034 flat angles C4'-P-C4' energy: -138.712 flat angles P-C4'-P energy: -90.521 tors. eta vs tors. theta energy: -196.320 Dist. restrs. and SS energy: 14.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -2078.062299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.062299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.661280 (E_RNA) where: Base-Base interactions energy: -1465.368 where: short stacking energy: -604.824 Base-Backbone interact. energy: -3.176 local terms energy: -621.117877 where: bonds (distance) C4'-P energy: -122.756 bonds (distance) P-C4' energy: -120.505 flat angles C4'-P-C4' energy: -122.842 flat angles P-C4'-P energy: -89.836 tors. eta vs tors. theta energy: -165.179 Dist. restrs. and SS energy: 11.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2770.623386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.623386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.271559 (E_RNA) where: Base-Base interactions energy: -1985.885 where: short stacking energy: -842.126 Base-Backbone interact. energy: -2.076 local terms energy: -784.310337 where: bonds (distance) C4'-P energy: -131.548 bonds (distance) P-C4' energy: -132.610 flat angles C4'-P-C4' energy: -168.950 flat angles P-C4'-P energy: -112.369 tors. eta vs tors. theta energy: -238.833 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2712.127465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.127465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.690018 (E_RNA) where: Base-Base interactions energy: -1926.094 where: short stacking energy: -812.858 Base-Backbone interact. energy: -2.971 local terms energy: -789.624816 where: bonds (distance) C4'-P energy: -137.834 bonds (distance) P-C4' energy: -142.215 flat angles C4'-P-C4' energy: -155.502 flat angles P-C4'-P energy: -116.190 tors. eta vs tors. theta energy: -237.885 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2637.218035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.218035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.870790 (E_RNA) where: Base-Base interactions energy: -1870.245 where: short stacking energy: -788.122 Base-Backbone interact. energy: -3.756 local terms energy: -771.869897 where: bonds (distance) C4'-P energy: -132.556 bonds (distance) P-C4' energy: -138.226 flat angles C4'-P-C4' energy: -161.771 flat angles P-C4'-P energy: -105.920 tors. eta vs tors. theta energy: -233.397 Dist. restrs. and SS energy: 8.653 (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: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2657.509886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.509886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.324014 (E_RNA) where: Base-Base interactions energy: -1910.726 where: short stacking energy: -798.959 Base-Backbone interact. energy: -1.773 local terms energy: -748.825416 where: bonds (distance) C4'-P energy: -128.002 bonds (distance) P-C4' energy: -131.475 flat angles C4'-P-C4' energy: -166.354 flat angles P-C4'-P energy: -98.898 tors. eta vs tors. theta energy: -224.096 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -2506.705073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.705073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.139936 (E_RNA) where: Base-Base interactions energy: -1799.468 where: short stacking energy: -729.621 Base-Backbone interact. energy: -1.124 local terms energy: -717.548451 where: bonds (distance) C4'-P energy: -121.672 bonds (distance) P-C4' energy: -133.092 flat angles C4'-P-C4' energy: -145.543 flat angles P-C4'-P energy: -107.183 tors. eta vs tors. theta energy: -210.058 Dist. restrs. and SS energy: 11.435 (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: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -2470.135432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.135432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.134208 (E_RNA) where: Base-Base interactions energy: -1762.920 where: short stacking energy: -752.253 Base-Backbone interact. energy: -1.921 local terms energy: -713.293610 where: bonds (distance) C4'-P energy: -129.810 bonds (distance) P-C4' energy: -114.228 flat angles C4'-P-C4' energy: -152.891 flat angles P-C4'-P energy: -102.112 tors. eta vs tors. theta energy: -214.253 Dist. restrs. and SS energy: 7.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -2353.678185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.678185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.940970 (E_RNA) where: Base-Base interactions energy: -1674.401 where: short stacking energy: -658.477 Base-Backbone interact. energy: -4.925 local terms energy: -683.614962 where: bonds (distance) C4'-P energy: -103.605 bonds (distance) P-C4' energy: -135.009 flat angles C4'-P-C4' energy: -147.193 flat angles P-C4'-P energy: -105.651 tors. eta vs tors. theta energy: -192.157 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -2341.991037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.991037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.544273 (E_RNA) where: Base-Base interactions energy: -1696.691 where: short stacking energy: -674.444 Base-Backbone interact. energy: -3.168 local terms energy: -649.685616 where: bonds (distance) C4'-P energy: -113.594 bonds (distance) P-C4' energy: -115.916 flat angles C4'-P-C4' energy: -143.834 flat angles P-C4'-P energy: -81.045 tors. eta vs tors. theta energy: -195.295 Dist. restrs. and SS energy: 7.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -2216.180767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.180767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.805032 (E_RNA) where: Base-Base interactions energy: -1602.958 where: short stacking energy: -658.087 Base-Backbone interact. energy: -0.876 local terms energy: -626.971057 where: bonds (distance) C4'-P energy: -111.128 bonds (distance) P-C4' energy: -98.061 flat angles C4'-P-C4' energy: -143.464 flat angles P-C4'-P energy: -82.409 tors. eta vs tors. theta energy: -191.909 Dist. restrs. and SS energy: 14.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -2086.641514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.641514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.195386 (E_RNA) where: Base-Base interactions energy: -1523.015 where: short stacking energy: -636.765 Base-Backbone interact. energy: -1.067 local terms energy: -574.113597 where: bonds (distance) C4'-P energy: -94.997 bonds (distance) P-C4' energy: -112.278 flat angles C4'-P-C4' energy: -112.142 flat angles P-C4'-P energy: -78.524 tors. eta vs tors. theta energy: -176.172 Dist. restrs. and SS energy: 11.554 (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: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2793.665880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.665880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.075581 (E_RNA) where: Base-Base interactions energy: -1999.844 where: short stacking energy: -822.538 Base-Backbone interact. energy: -4.055 local terms energy: -792.176091 where: bonds (distance) C4'-P energy: -128.269 bonds (distance) P-C4' energy: -146.728 flat angles C4'-P-C4' energy: -165.585 flat angles P-C4'-P energy: -114.269 tors. eta vs tors. theta energy: -237.324 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2687.979857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.979857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.023756 (E_RNA) where: Base-Base interactions energy: -1909.993 where: short stacking energy: -803.815 Base-Backbone interact. energy: -1.478 local terms energy: -779.552227 where: bonds (distance) C4'-P energy: -141.803 bonds (distance) P-C4' energy: -144.385 flat angles C4'-P-C4' energy: -154.181 flat angles P-C4'-P energy: -107.151 tors. eta vs tors. theta energy: -232.033 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2692.855756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.855756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.082347 (E_RNA) where: Base-Base interactions energy: -1906.085 where: short stacking energy: -835.421 Base-Backbone interact. energy: -0.724 local terms energy: -793.273285 where: bonds (distance) C4'-P energy: -126.741 bonds (distance) P-C4' energy: -139.972 flat angles C4'-P-C4' energy: -169.076 flat angles P-C4'-P energy: -114.952 tors. eta vs tors. theta energy: -242.532 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: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2650.086016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.086016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.079415 (E_RNA) where: Base-Base interactions energy: -1910.418 where: short stacking energy: -798.163 Base-Backbone interact. energy: -3.070 local terms energy: -738.591551 where: bonds (distance) C4'-P energy: -137.418 bonds (distance) P-C4' energy: -114.348 flat angles C4'-P-C4' energy: -159.782 flat angles P-C4'-P energy: -101.473 tors. eta vs tors. theta energy: -225.571 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2521.176284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.176284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.242934 (E_RNA) where: Base-Base interactions energy: -1820.882 where: short stacking energy: -752.874 Base-Backbone interact. energy: -1.846 local terms energy: -708.514530 where: bonds (distance) C4'-P energy: -123.104 bonds (distance) P-C4' energy: -124.710 flat angles C4'-P-C4' energy: -141.117 flat angles P-C4'-P energy: -93.706 tors. eta vs tors. theta energy: -225.877 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: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -2418.876122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.876122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.781247 (E_RNA) where: Base-Base interactions energy: -1755.716 where: short stacking energy: -711.022 Base-Backbone interact. energy: -1.608 local terms energy: -667.457133 where: bonds (distance) C4'-P energy: -120.653 bonds (distance) P-C4' energy: -124.292 flat angles C4'-P-C4' energy: -145.521 flat angles P-C4'-P energy: -83.455 tors. eta vs tors. theta energy: -193.537 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: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -2432.284045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.284045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.609935 (E_RNA) where: Base-Base interactions energy: -1732.493 where: short stacking energy: -716.934 Base-Backbone interact. energy: -1.728 local terms energy: -708.389290 where: bonds (distance) C4'-P energy: -132.840 bonds (distance) P-C4' energy: -131.112 flat angles C4'-P-C4' energy: -151.963 flat angles P-C4'-P energy: -83.133 tors. eta vs tors. theta energy: -209.341 Dist. restrs. and SS energy: 10.326 (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: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -2382.621246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.621246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.468675 (E_RNA) where: Base-Base interactions energy: -1697.017 where: short stacking energy: -688.660 Base-Backbone interact. energy: -2.132 local terms energy: -689.319418 where: bonds (distance) C4'-P energy: -113.582 bonds (distance) P-C4' energy: -124.422 flat angles C4'-P-C4' energy: -148.430 flat angles P-C4'-P energy: -87.040 tors. eta vs tors. theta energy: -215.846 Dist. restrs. and SS energy: 5.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -2173.102310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.102310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.328003 (E_RNA) where: Base-Base interactions energy: -1573.965 where: short stacking energy: -620.810 Base-Backbone interact. energy: -1.126 local terms energy: -612.236222 where: bonds (distance) C4'-P energy: -94.078 bonds (distance) P-C4' energy: -114.317 flat angles C4'-P-C4' energy: -134.596 flat angles P-C4'-P energy: -82.835 tors. eta vs tors. theta energy: -186.410 Dist. restrs. and SS energy: 14.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -2144.922591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.922591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.972493 (E_RNA) where: Base-Base interactions energy: -1540.647 where: short stacking energy: -643.554 Base-Backbone interact. energy: -3.842 local terms energy: -611.483051 where: bonds (distance) C4'-P energy: -99.528 bonds (distance) P-C4' energy: -103.987 flat angles C4'-P-C4' energy: -131.585 flat angles P-C4'-P energy: -86.917 tors. eta vs tors. theta energy: -189.467 Dist. restrs. and SS energy: 11.050 (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: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2750.960929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.960929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.570024 (E_RNA) where: Base-Base interactions energy: -1946.997 where: short stacking energy: -819.886 Base-Backbone interact. energy: -1.189 local terms energy: -807.383806 where: bonds (distance) C4'-P energy: -147.299 bonds (distance) P-C4' energy: -125.081 flat angles C4'-P-C4' energy: -172.409 flat angles P-C4'-P energy: -120.978 tors. eta vs tors. theta energy: -241.617 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2726.340034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.340034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.602926 (E_RNA) where: Base-Base interactions energy: -1914.688 where: short stacking energy: -816.076 Base-Backbone interact. energy: -2.855 local terms energy: -811.059352 where: bonds (distance) C4'-P energy: -144.221 bonds (distance) P-C4' energy: -145.236 flat angles C4'-P-C4' energy: -165.843 flat angles P-C4'-P energy: -119.537 tors. eta vs tors. theta energy: -236.223 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2672.510755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.510755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.697977 (E_RNA) where: Base-Base interactions energy: -1935.286 where: short stacking energy: -815.837 Base-Backbone interact. energy: -2.431 local terms energy: -736.981660 where: bonds (distance) C4'-P energy: -127.953 bonds (distance) P-C4' energy: -119.734 flat angles C4'-P-C4' energy: -152.567 flat angles P-C4'-P energy: -105.038 tors. eta vs tors. theta energy: -231.691 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2594.400861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.400861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.777757 (E_RNA) where: Base-Base interactions energy: -1875.451 where: short stacking energy: -794.204 Base-Backbone interact. energy: -0.160 local terms energy: -726.166316 where: bonds (distance) C4'-P energy: -112.784 bonds (distance) P-C4' energy: -128.874 flat angles C4'-P-C4' energy: -149.623 flat angles P-C4'-P energy: -105.566 tors. eta vs tors. theta energy: -229.319 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -2533.939619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.939619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.052125 (E_RNA) where: Base-Base interactions energy: -1816.202 where: short stacking energy: -747.046 Base-Backbone interact. energy: -1.654 local terms energy: -724.195813 where: bonds (distance) C4'-P energy: -114.303 bonds (distance) P-C4' energy: -144.752 flat angles C4'-P-C4' energy: -153.128 flat angles P-C4'-P energy: -95.072 tors. eta vs tors. theta energy: -216.940 Dist. restrs. and SS energy: 8.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -2431.178959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.178959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.362902 (E_RNA) where: Base-Base interactions energy: -1733.380 where: short stacking energy: -708.939 Base-Backbone interact. energy: -3.023 local terms energy: -699.959744 where: bonds (distance) C4'-P energy: -115.710 bonds (distance) P-C4' energy: -122.743 flat angles C4'-P-C4' energy: -146.113 flat angles P-C4'-P energy: -105.276 tors. eta vs tors. theta energy: -210.117 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -2406.165340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.165340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.397055 (E_RNA) where: Base-Base interactions energy: -1715.188 where: short stacking energy: -728.705 Base-Backbone interact. energy: -1.557 local terms energy: -702.651333 where: bonds (distance) C4'-P energy: -130.591 bonds (distance) P-C4' energy: -125.393 flat angles C4'-P-C4' energy: -147.612 flat angles P-C4'-P energy: -92.524 tors. eta vs tors. theta energy: -206.532 Dist. restrs. and SS energy: 13.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -2349.293975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.293975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.254581 (E_RNA) where: Base-Base interactions energy: -1685.127 where: short stacking energy: -707.324 Base-Backbone interact. energy: -1.476 local terms energy: -667.651491 where: bonds (distance) C4'-P energy: -107.552 bonds (distance) P-C4' energy: -114.359 flat angles C4'-P-C4' energy: -153.623 flat angles P-C4'-P energy: -89.306 tors. eta vs tors. theta energy: -202.812 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -2170.871730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.871730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.771850 (E_RNA) where: Base-Base interactions energy: -1600.240 where: short stacking energy: -654.465 Base-Backbone interact. energy: -0.472 local terms energy: -586.059034 where: bonds (distance) C4'-P energy: -112.251 bonds (distance) P-C4' energy: -90.459 flat angles C4'-P-C4' energy: -127.584 flat angles P-C4'-P energy: -84.945 tors. eta vs tors. theta energy: -170.821 Dist. restrs. and SS energy: 15.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -2131.975360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.975360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.069559 (E_RNA) where: Base-Base interactions energy: -1552.288 where: short stacking energy: -641.894 Base-Backbone interact. energy: 2.781 local terms energy: -591.562968 where: bonds (distance) C4'-P energy: -98.451 bonds (distance) P-C4' energy: -114.190 flat angles C4'-P-C4' energy: -125.097 flat angles P-C4'-P energy: -82.913 tors. eta vs tors. theta energy: -170.911 Dist. restrs. and SS energy: 9.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2758.802598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.802598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.553604 (E_RNA) where: Base-Base interactions energy: -1965.683 where: short stacking energy: -815.128 Base-Backbone interact. energy: -1.589 local terms energy: -794.281151 where: bonds (distance) C4'-P energy: -132.591 bonds (distance) P-C4' energy: -146.065 flat angles C4'-P-C4' energy: -163.267 flat angles P-C4'-P energy: -107.923 tors. eta vs tors. theta energy: -244.435 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2722.066662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.066662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.165915 (E_RNA) where: Base-Base interactions energy: -1968.419 where: short stacking energy: -795.384 Base-Backbone interact. energy: -2.102 local terms energy: -752.644589 where: bonds (distance) C4'-P energy: -128.833 bonds (distance) P-C4' energy: -130.648 flat angles C4'-P-C4' energy: -160.592 flat angles P-C4'-P energy: -103.748 tors. eta vs tors. theta energy: -228.824 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2667.162204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.162204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.422961 (E_RNA) where: Base-Base interactions energy: -1892.344 where: short stacking energy: -794.247 Base-Backbone interact. energy: -2.214 local terms energy: -776.865007 where: bonds (distance) C4'-P energy: -134.361 bonds (distance) P-C4' energy: -141.163 flat angles C4'-P-C4' energy: -169.846 flat angles P-C4'-P energy: -105.301 tors. eta vs tors. theta energy: -226.194 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2595.764181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.764181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.865403 (E_RNA) where: Base-Base interactions energy: -1862.427 where: short stacking energy: -777.708 Base-Backbone interact. energy: -2.760 local terms energy: -739.678434 where: bonds (distance) C4'-P energy: -112.987 bonds (distance) P-C4' energy: -129.635 flat angles C4'-P-C4' energy: -160.406 flat angles P-C4'-P energy: -110.124 tors. eta vs tors. theta energy: -226.526 Dist. restrs. and SS energy: 9.101 (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: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -2521.070364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.070364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.102314 (E_RNA) where: Base-Base interactions energy: -1843.758 where: short stacking energy: -753.667 Base-Backbone interact. energy: -0.554 local terms energy: -685.790423 where: bonds (distance) C4'-P energy: -116.285 bonds (distance) P-C4' energy: -116.348 flat angles C4'-P-C4' energy: -156.263 flat angles P-C4'-P energy: -82.908 tors. eta vs tors. theta energy: -213.986 Dist. restrs. and SS energy: 9.032 (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: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -2425.205584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.205584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.906911 (E_RNA) where: Base-Base interactions energy: -1762.309 where: short stacking energy: -724.933 Base-Backbone interact. energy: 1.154 local terms energy: -679.752419 where: bonds (distance) C4'-P energy: -113.987 bonds (distance) P-C4' energy: -122.748 flat angles C4'-P-C4' energy: -152.588 flat angles P-C4'-P energy: -98.693 tors. eta vs tors. theta energy: -191.737 Dist. restrs. and SS energy: 15.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -2368.468365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.468365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.511187 (E_RNA) where: Base-Base interactions energy: -1698.452 where: short stacking energy: -711.935 Base-Backbone interact. energy: -1.659 local terms energy: -675.400822 where: bonds (distance) C4'-P energy: -125.597 bonds (distance) P-C4' energy: -117.738 flat angles C4'-P-C4' energy: -143.213 flat angles P-C4'-P energy: -87.258 tors. eta vs tors. theta energy: -201.595 Dist. restrs. and SS energy: 7.043 (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: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -2324.791104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.791104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.664155 (E_RNA) where: Base-Base interactions energy: -1684.733 where: short stacking energy: -684.701 Base-Backbone interact. energy: -1.530 local terms energy: -644.401029 where: bonds (distance) C4'-P energy: -122.748 bonds (distance) P-C4' energy: -90.828 flat angles C4'-P-C4' energy: -143.003 flat angles P-C4'-P energy: -100.801 tors. eta vs tors. theta energy: -187.020 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -2174.205016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.205016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.869600 (E_RNA) where: Base-Base interactions energy: -1573.509 where: short stacking energy: -659.078 Base-Backbone interact. energy: -0.867 local terms energy: -614.493354 where: bonds (distance) C4'-P energy: -106.771 bonds (distance) P-C4' energy: -114.360 flat angles C4'-P-C4' energy: -144.374 flat angles P-C4'-P energy: -76.586 tors. eta vs tors. theta energy: -172.403 Dist. restrs. and SS energy: 14.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -2128.827566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.827566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.023310 (E_RNA) where: Base-Base interactions energy: -1513.780 where: short stacking energy: -612.403 Base-Backbone interact. energy: -0.374 local terms energy: -622.868835 where: bonds (distance) C4'-P energy: -115.699 bonds (distance) P-C4' energy: -121.695 flat angles C4'-P-C4' energy: -140.560 flat angles P-C4'-P energy: -79.637 tors. eta vs tors. theta energy: -165.279 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2791.687930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.687930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.564690 (E_RNA) where: Base-Base interactions energy: -1996.613 where: short stacking energy: -824.498 Base-Backbone interact. energy: -3.878 local terms energy: -795.074273 where: bonds (distance) C4'-P energy: -141.849 bonds (distance) P-C4' energy: -141.269 flat angles C4'-P-C4' energy: -168.068 flat angles P-C4'-P energy: -118.500 tors. eta vs tors. theta energy: -225.388 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2724.435842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.435842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.773365 (E_RNA) where: Base-Base interactions energy: -1956.645 where: short stacking energy: -804.298 Base-Backbone interact. energy: -3.781 local terms energy: -767.347696 where: bonds (distance) C4'-P energy: -132.132 bonds (distance) P-C4' energy: -139.729 flat angles C4'-P-C4' energy: -146.528 flat angles P-C4'-P energy: -114.003 tors. eta vs tors. theta energy: -234.955 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2679.807980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.807980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.442819 (E_RNA) where: Base-Base interactions energy: -1911.229 where: short stacking energy: -805.492 Base-Backbone interact. energy: -3.373 local terms energy: -768.840135 where: bonds (distance) C4'-P energy: -129.065 bonds (distance) P-C4' energy: -134.365 flat angles C4'-P-C4' energy: -168.012 flat angles P-C4'-P energy: -108.912 tors. eta vs tors. theta energy: -228.486 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2605.397568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.397568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.611204 (E_RNA) where: Base-Base interactions energy: -1863.814 where: short stacking energy: -781.502 Base-Backbone interact. energy: 0.669 local terms energy: -751.466312 where: bonds (distance) C4'-P energy: -131.587 bonds (distance) P-C4' energy: -126.456 flat angles C4'-P-C4' energy: -153.689 flat angles P-C4'-P energy: -106.975 tors. eta vs tors. theta energy: -232.760 Dist. restrs. and SS energy: 9.214 (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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -2525.131037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.131037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.909987 (E_RNA) where: Base-Base interactions energy: -1842.433 where: short stacking energy: -761.751 Base-Backbone interact. energy: 1.701 local terms energy: -693.178179 where: bonds (distance) C4'-P energy: -104.560 bonds (distance) P-C4' energy: -123.523 flat angles C4'-P-C4' energy: -151.168 flat angles P-C4'-P energy: -94.877 tors. eta vs tors. theta energy: -219.050 Dist. restrs. and SS energy: 8.779 (S_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: 258 Temperature: 1.150000 Total energy: -2455.676305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.676305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.057978 (E_RNA) where: Base-Base interactions energy: -1735.680 where: short stacking energy: -748.778 Base-Backbone interact. energy: -2.520 local terms energy: -726.858596 where: bonds (distance) C4'-P energy: -132.195 bonds (distance) P-C4' energy: -129.768 flat angles C4'-P-C4' energy: -155.227 flat angles P-C4'-P energy: -94.780 tors. eta vs tors. theta energy: -214.889 Dist. restrs. and SS energy: 9.382 (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: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -2369.346969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.346969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.433522 (E_RNA) where: Base-Base interactions energy: -1705.298 where: short stacking energy: -727.272 Base-Backbone interact. energy: 3.342 local terms energy: -673.477511 where: bonds (distance) C4'-P energy: -116.553 bonds (distance) P-C4' energy: -121.049 flat angles C4'-P-C4' energy: -142.455 flat angles P-C4'-P energy: -88.951 tors. eta vs tors. theta energy: -204.470 Dist. restrs. and SS energy: 6.087 (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: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -2310.210424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.210424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.620092 (E_RNA) where: Base-Base interactions energy: -1666.047 where: short stacking energy: -685.894 Base-Backbone interact. energy: 3.300 local terms energy: -652.873016 where: bonds (distance) C4'-P energy: -112.758 bonds (distance) P-C4' energy: -118.710 flat angles C4'-P-C4' energy: -129.730 flat angles P-C4'-P energy: -101.095 tors. eta vs tors. theta energy: -190.579 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -2160.214600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.214600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.646466 (E_RNA) where: Base-Base interactions energy: -1549.446 where: short stacking energy: -635.461 Base-Backbone interact. energy: -0.604 local terms energy: -631.596363 where: bonds (distance) C4'-P energy: -111.048 bonds (distance) P-C4' energy: -120.518 flat angles C4'-P-C4' energy: -135.490 flat angles P-C4'-P energy: -80.056 tors. eta vs tors. theta energy: -184.485 Dist. restrs. and SS energy: 21.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -2130.567186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.567186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.657794 (E_RNA) where: Base-Base interactions energy: -1532.035 where: short stacking energy: -651.604 Base-Backbone interact. energy: 6.035 local terms energy: -616.657841 where: bonds (distance) C4'-P energy: -78.192 bonds (distance) P-C4' energy: -112.431 flat angles C4'-P-C4' energy: -149.606 flat angles P-C4'-P energy: -85.580 tors. eta vs tors. theta energy: -190.849 Dist. restrs. and SS energy: 12.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2780.078048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.078048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.647737 (E_RNA) where: Base-Base interactions energy: -1951.601 where: short stacking energy: -835.144 Base-Backbone interact. energy: -0.669 local terms energy: -831.377510 where: bonds (distance) C4'-P energy: -147.075 bonds (distance) P-C4' energy: -151.119 flat angles C4'-P-C4' energy: -176.287 flat angles P-C4'-P energy: -111.448 tors. eta vs tors. theta energy: -245.449 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2731.547598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.547598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.762764 (E_RNA) where: Base-Base interactions energy: -1943.552 where: short stacking energy: -811.771 Base-Backbone interact. energy: -1.709 local terms energy: -789.502476 where: bonds (distance) C4'-P energy: -140.195 bonds (distance) P-C4' energy: -146.771 flat angles C4'-P-C4' energy: -156.046 flat angles P-C4'-P energy: -110.810 tors. eta vs tors. theta energy: -235.681 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2685.636461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.636461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.006928 (E_RNA) where: Base-Base interactions energy: -1903.593 where: short stacking energy: -780.942 Base-Backbone interact. energy: 1.192 local terms energy: -785.606165 where: bonds (distance) C4'-P energy: -136.986 bonds (distance) P-C4' energy: -144.057 flat angles C4'-P-C4' energy: -168.792 flat angles P-C4'-P energy: -107.291 tors. eta vs tors. theta energy: -228.480 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2617.785158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.785158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.129766 (E_RNA) where: Base-Base interactions energy: -1888.703 where: short stacking energy: -800.652 Base-Backbone interact. energy: -1.605 local terms energy: -736.822533 where: bonds (distance) C4'-P energy: -127.535 bonds (distance) P-C4' energy: -115.276 flat angles C4'-P-C4' energy: -154.138 flat angles P-C4'-P energy: -115.261 tors. eta vs tors. theta energy: -224.612 Dist. restrs. and SS energy: 9.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2523.467053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.467053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.776082 (E_RNA) where: Base-Base interactions energy: -1824.819 where: short stacking energy: -764.350 Base-Backbone interact. energy: 1.904 local terms energy: -708.861149 where: bonds (distance) C4'-P energy: -118.643 bonds (distance) P-C4' energy: -116.584 flat angles C4'-P-C4' energy: -157.542 flat angles P-C4'-P energy: -93.819 tors. eta vs tors. theta energy: -222.274 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -2442.112600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.112600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.267980 (E_RNA) where: Base-Base interactions energy: -1749.884 where: short stacking energy: -710.507 Base-Backbone interact. energy: -1.618 local terms energy: -701.765392 where: bonds (distance) C4'-P energy: -119.433 bonds (distance) P-C4' energy: -110.966 flat angles C4'-P-C4' energy: -158.176 flat angles P-C4'-P energy: -96.641 tors. eta vs tors. theta energy: -216.549 Dist. restrs. and SS energy: 11.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -2378.105369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.105369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.777450 (E_RNA) where: Base-Base interactions energy: -1715.012 where: short stacking energy: -712.183 Base-Backbone interact. energy: -3.049 local terms energy: -664.716492 where: bonds (distance) C4'-P energy: -114.603 bonds (distance) P-C4' energy: -104.782 flat angles C4'-P-C4' energy: -140.210 flat angles P-C4'-P energy: -98.068 tors. eta vs tors. theta energy: -207.055 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -2300.935860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.935860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.845228 (E_RNA) where: Base-Base interactions energy: -1673.642 where: short stacking energy: -692.624 Base-Backbone interact. energy: -2.292 local terms energy: -630.910895 where: bonds (distance) C4'-P energy: -106.146 bonds (distance) P-C4' energy: -106.820 flat angles C4'-P-C4' energy: -127.993 flat angles P-C4'-P energy: -92.346 tors. eta vs tors. theta energy: -197.606 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -2227.927954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.927954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.965948 (E_RNA) where: Base-Base interactions energy: -1634.150 where: short stacking energy: -671.356 Base-Backbone interact. energy: -3.108 local terms energy: -612.708454 where: bonds (distance) C4'-P energy: -90.579 bonds (distance) P-C4' energy: -110.484 flat angles C4'-P-C4' energy: -139.015 flat angles P-C4'-P energy: -81.699 tors. eta vs tors. theta energy: -190.931 Dist. restrs. and SS energy: 22.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -2193.403235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.403235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.120133 (E_RNA) where: Base-Base interactions energy: -1575.336 where: short stacking energy: -636.736 Base-Backbone interact. energy: 0.496 local terms energy: -625.279536 where: bonds (distance) C4'-P energy: -88.687 bonds (distance) P-C4' energy: -121.357 flat angles C4'-P-C4' energy: -145.879 flat angles P-C4'-P energy: -82.110 tors. eta vs tors. theta energy: -187.247 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2775.606657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.606657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.036167 (E_RNA) where: Base-Base interactions energy: -1964.152 where: short stacking energy: -825.794 Base-Backbone interact. energy: 0.390 local terms energy: -815.274555 where: bonds (distance) C4'-P energy: -150.736 bonds (distance) P-C4' energy: -142.877 flat angles C4'-P-C4' energy: -175.992 flat angles P-C4'-P energy: -115.366 tors. eta vs tors. theta energy: -230.304 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2755.978751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.978751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.998221 (E_RNA) where: Base-Base interactions energy: -1980.072 where: short stacking energy: -820.234 Base-Backbone interact. energy: -1.180 local terms energy: -777.745842 where: bonds (distance) C4'-P energy: -143.145 bonds (distance) P-C4' energy: -130.681 flat angles C4'-P-C4' energy: -164.831 flat angles P-C4'-P energy: -112.289 tors. eta vs tors. theta energy: -226.800 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2684.513094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.513094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.819375 (E_RNA) where: Base-Base interactions energy: -1896.282 where: short stacking energy: -790.018 Base-Backbone interact. energy: -1.091 local terms energy: -790.446075 where: bonds (distance) C4'-P energy: -130.002 bonds (distance) P-C4' energy: -148.843 flat angles C4'-P-C4' energy: -168.135 flat angles P-C4'-P energy: -110.066 tors. eta vs tors. theta energy: -233.400 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2571.135683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.135683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.870516 (E_RNA) where: Base-Base interactions energy: -1833.399 where: short stacking energy: -790.843 Base-Backbone interact. energy: -2.646 local terms energy: -747.826098 where: bonds (distance) C4'-P energy: -130.861 bonds (distance) P-C4' energy: -125.598 flat angles C4'-P-C4' energy: -165.880 flat angles P-C4'-P energy: -92.554 tors. eta vs tors. theta energy: -232.934 Dist. restrs. and SS energy: 12.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2499.019942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.019942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.896575 (E_RNA) where: Base-Base interactions energy: -1780.051 where: short stacking energy: -764.338 Base-Backbone interact. energy: -1.613 local terms energy: -726.232178 where: bonds (distance) C4'-P energy: -123.666 bonds (distance) P-C4' energy: -128.821 flat angles C4'-P-C4' energy: -155.272 flat angles P-C4'-P energy: -100.150 tors. eta vs tors. theta energy: -218.323 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -2446.743736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.743736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.281052 (E_RNA) where: Base-Base interactions energy: -1752.736 where: short stacking energy: -736.902 Base-Backbone interact. energy: -0.309 local terms energy: -703.236458 where: bonds (distance) C4'-P energy: -115.660 bonds (distance) P-C4' energy: -113.044 flat angles C4'-P-C4' energy: -158.595 flat angles P-C4'-P energy: -92.622 tors. eta vs tors. theta energy: -223.315 Dist. restrs. and SS energy: 9.537 (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: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -2377.172817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.172817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.717315 (E_RNA) where: Base-Base interactions energy: -1708.737 where: short stacking energy: -695.259 Base-Backbone interact. energy: -1.259 local terms energy: -673.722060 where: bonds (distance) C4'-P energy: -122.450 bonds (distance) P-C4' energy: -143.833 flat angles C4'-P-C4' energy: -137.642 flat angles P-C4'-P energy: -74.449 tors. eta vs tors. theta energy: -195.348 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: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -2321.900716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.900716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.488658 (E_RNA) where: Base-Base interactions energy: -1670.367 where: short stacking energy: -689.716 Base-Backbone interact. energy: -2.850 local terms energy: -654.271334 where: bonds (distance) C4'-P energy: -112.754 bonds (distance) P-C4' energy: -121.925 flat angles C4'-P-C4' energy: -134.476 flat angles P-C4'-P energy: -83.554 tors. eta vs tors. theta energy: -201.563 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -2243.661933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.661933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.122599 (E_RNA) where: Base-Base interactions energy: -1622.948 where: short stacking energy: -676.483 Base-Backbone interact. energy: 1.487 local terms energy: -632.661964 where: bonds (distance) C4'-P energy: -107.869 bonds (distance) P-C4' energy: -107.518 flat angles C4'-P-C4' energy: -136.741 flat angles P-C4'-P energy: -93.485 tors. eta vs tors. theta energy: -187.050 Dist. restrs. and SS energy: 10.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -2120.952880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.952880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.895667 (E_RNA) where: Base-Base interactions energy: -1551.074 where: short stacking energy: -632.056 Base-Backbone interact. energy: -1.676 local terms energy: -592.145845 where: bonds (distance) C4'-P energy: -102.124 bonds (distance) P-C4' energy: -114.437 flat angles C4'-P-C4' energy: -115.394 flat angles P-C4'-P energy: -75.592 tors. eta vs tors. theta energy: -184.598 Dist. restrs. and SS energy: 23.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2775.763838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.763838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.233698 (E_RNA) where: Base-Base interactions energy: -1974.394 where: short stacking energy: -827.978 Base-Backbone interact. energy: -0.867 local terms energy: -804.972730 where: bonds (distance) C4'-P energy: -144.047 bonds (distance) P-C4' energy: -140.919 flat angles C4'-P-C4' energy: -169.282 flat angles P-C4'-P energy: -105.621 tors. eta vs tors. theta energy: -245.102 Dist. restrs. and SS energy: 4.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2767.453766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.453766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.113147 (E_RNA) where: Base-Base interactions energy: -1976.838 where: short stacking energy: -803.484 Base-Backbone interact. energy: -4.560 local terms energy: -789.715218 where: bonds (distance) C4'-P energy: -146.342 bonds (distance) P-C4' energy: -143.551 flat angles C4'-P-C4' energy: -162.311 flat angles P-C4'-P energy: -107.243 tors. eta vs tors. theta energy: -230.269 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2658.702412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.702412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.449330 (E_RNA) where: Base-Base interactions energy: -1897.210 where: short stacking energy: -797.015 Base-Backbone interact. energy: -2.352 local terms energy: -763.887196 where: bonds (distance) C4'-P energy: -133.542 bonds (distance) P-C4' energy: -124.823 flat angles C4'-P-C4' energy: -156.500 flat angles P-C4'-P energy: -114.153 tors. eta vs tors. theta energy: -234.869 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2578.083849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.083849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.242461 (E_RNA) where: Base-Base interactions energy: -1827.865 where: short stacking energy: -764.372 Base-Backbone interact. energy: -3.954 local terms energy: -754.423655 where: bonds (distance) C4'-P energy: -120.534 bonds (distance) P-C4' energy: -141.523 flat angles C4'-P-C4' energy: -156.356 flat angles P-C4'-P energy: -102.640 tors. eta vs tors. theta energy: -233.370 Dist. restrs. and SS energy: 8.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -2508.014695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.014695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.874849 (E_RNA) where: Base-Base interactions energy: -1789.288 where: short stacking energy: -755.650 Base-Backbone interact. energy: -1.905 local terms energy: -724.681118 where: bonds (distance) C4'-P energy: -115.882 bonds (distance) P-C4' energy: -123.298 flat angles C4'-P-C4' energy: -149.264 flat angles P-C4'-P energy: -105.891 tors. eta vs tors. theta energy: -230.346 Dist. restrs. and SS energy: 7.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -2446.041577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.041577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.657208 (E_RNA) where: Base-Base interactions energy: -1740.556 where: short stacking energy: -718.154 Base-Backbone interact. energy: -4.909 local terms energy: -711.192408 where: bonds (distance) C4'-P energy: -108.812 bonds (distance) P-C4' energy: -118.437 flat angles C4'-P-C4' energy: -168.759 flat angles P-C4'-P energy: -102.425 tors. eta vs tors. theta energy: -212.759 Dist. restrs. and SS energy: 10.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -2378.677231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.677231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.336579 (E_RNA) where: Base-Base interactions energy: -1710.378 where: short stacking energy: -694.103 Base-Backbone interact. energy: -0.675 local terms energy: -672.283706 where: bonds (distance) C4'-P energy: -117.945 bonds (distance) P-C4' energy: -120.558 flat angles C4'-P-C4' energy: -144.953 flat angles P-C4'-P energy: -81.805 tors. eta vs tors. theta energy: -207.022 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -2339.546508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.546508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.431644 (E_RNA) where: Base-Base interactions energy: -1713.403 where: short stacking energy: -684.078 Base-Backbone interact. energy: -1.664 local terms energy: -629.364663 where: bonds (distance) C4'-P energy: -109.015 bonds (distance) P-C4' energy: -107.320 flat angles C4'-P-C4' energy: -139.125 flat angles P-C4'-P energy: -87.891 tors. eta vs tors. theta energy: -186.014 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -2230.996444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.996444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.417853 (E_RNA) where: Base-Base interactions energy: -1615.488 where: short stacking energy: -661.697 Base-Backbone interact. energy: 0.037 local terms energy: -621.966715 where: bonds (distance) C4'-P energy: -88.392 bonds (distance) P-C4' energy: -119.246 flat angles C4'-P-C4' energy: -128.239 flat angles P-C4'-P energy: -84.529 tors. eta vs tors. theta energy: -201.561 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -2165.300402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.300402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.728059 (E_RNA) where: Base-Base interactions energy: -1554.904 where: short stacking energy: -624.101 Base-Backbone interact. energy: 3.228 local terms energy: -630.051133 where: bonds (distance) C4'-P energy: -115.780 bonds (distance) P-C4' energy: -118.189 flat angles C4'-P-C4' energy: -129.002 flat angles P-C4'-P energy: -88.221 tors. eta vs tors. theta energy: -178.859 Dist. restrs. and SS energy: 16.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2767.400595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.400595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.546571 (E_RNA) where: Base-Base interactions energy: -1949.548 where: short stacking energy: -842.075 Base-Backbone interact. energy: -2.013 local terms energy: -818.984949 where: bonds (distance) C4'-P energy: -135.714 bonds (distance) P-C4' energy: -152.059 flat angles C4'-P-C4' energy: -170.641 flat angles P-C4'-P energy: -125.532 tors. eta vs tors. theta energy: -235.038 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2747.538676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.538676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.453080 (E_RNA) where: Base-Base interactions energy: -1976.639 where: short stacking energy: -823.559 Base-Backbone interact. energy: -1.848 local terms energy: -771.966151 where: bonds (distance) C4'-P energy: -118.638 bonds (distance) P-C4' energy: -140.114 flat angles C4'-P-C4' energy: -169.004 flat angles P-C4'-P energy: -119.908 tors. eta vs tors. theta energy: -224.302 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2704.133345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.133345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.318068 (E_RNA) where: Base-Base interactions energy: -1923.657 where: short stacking energy: -800.259 Base-Backbone interact. energy: -2.251 local terms energy: -780.410693 where: bonds (distance) C4'-P energy: -141.336 bonds (distance) P-C4' energy: -134.032 flat angles C4'-P-C4' energy: -170.699 flat angles P-C4'-P energy: -100.093 tors. eta vs tors. theta energy: -234.250 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2581.372016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.372016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.335335 (E_RNA) where: Base-Base interactions energy: -1812.985 where: short stacking energy: -788.521 Base-Backbone interact. energy: -3.886 local terms energy: -773.464551 where: bonds (distance) C4'-P energy: -140.086 bonds (distance) P-C4' energy: -130.819 flat angles C4'-P-C4' energy: -162.898 flat angles P-C4'-P energy: -111.968 tors. eta vs tors. theta energy: -227.694 Dist. restrs. and SS energy: 8.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2547.695630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.695630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.093042 (E_RNA) where: Base-Base interactions energy: -1836.992 where: short stacking energy: -764.447 Base-Backbone interact. energy: -2.185 local terms energy: -718.916855 where: bonds (distance) C4'-P energy: -108.059 bonds (distance) P-C4' energy: -134.741 flat angles C4'-P-C4' energy: -152.662 flat angles P-C4'-P energy: -107.383 tors. eta vs tors. theta energy: -216.072 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: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -2493.053577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.053577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.903001 (E_RNA) where: Base-Base interactions energy: -1793.903 where: short stacking energy: -735.789 Base-Backbone interact. energy: -1.223 local terms energy: -707.776938 where: bonds (distance) C4'-P energy: -121.081 bonds (distance) P-C4' energy: -111.985 flat angles C4'-P-C4' energy: -160.577 flat angles P-C4'-P energy: -99.733 tors. eta vs tors. theta energy: -214.401 Dist. restrs. and SS energy: 9.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -2374.200543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.200543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.437633 (E_RNA) where: Base-Base interactions energy: -1733.455 where: short stacking energy: -713.493 Base-Backbone interact. energy: -2.800 local terms energy: -644.182922 where: bonds (distance) C4'-P energy: -100.313 bonds (distance) P-C4' energy: -109.712 flat angles C4'-P-C4' energy: -150.044 flat angles P-C4'-P energy: -76.924 tors. eta vs tors. theta energy: -207.190 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -2351.371945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.371945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.019849 (E_RNA) where: Base-Base interactions energy: -1675.059 where: short stacking energy: -673.331 Base-Backbone interact. energy: -1.593 local terms energy: -679.367661 where: bonds (distance) C4'-P energy: -122.206 bonds (distance) P-C4' energy: -117.007 flat angles C4'-P-C4' energy: -141.766 flat angles P-C4'-P energy: -105.229 tors. eta vs tors. theta energy: -193.158 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: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -2184.589098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.589098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.362159 (E_RNA) where: Base-Base interactions energy: -1553.849 where: short stacking energy: -646.376 Base-Backbone interact. energy: -2.685 local terms energy: -634.828021 where: bonds (distance) C4'-P energy: -121.709 bonds (distance) P-C4' energy: -104.303 flat angles C4'-P-C4' energy: -138.952 flat angles P-C4'-P energy: -80.497 tors. eta vs tors. theta energy: -189.367 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: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -2102.286308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.286308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.481534 (E_RNA) where: Base-Base interactions energy: -1545.420 where: short stacking energy: -629.772 Base-Backbone interact. energy: -1.764 local terms energy: -572.297572 where: bonds (distance) C4'-P energy: -98.956 bonds (distance) P-C4' energy: -101.565 flat angles C4'-P-C4' energy: -129.770 flat angles P-C4'-P energy: -76.361 tors. eta vs tors. theta energy: -165.645 Dist. restrs. and SS energy: 17.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2781.996652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.996652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.015361 (E_RNA) where: Base-Base interactions energy: -1996.593 where: short stacking energy: -831.639 Base-Backbone interact. energy: -3.022 local terms energy: -786.400245 where: bonds (distance) C4'-P energy: -132.980 bonds (distance) P-C4' energy: -134.012 flat angles C4'-P-C4' energy: -168.801 flat angles P-C4'-P energy: -112.483 tors. eta vs tors. theta energy: -238.124 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2723.604881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.604881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.262020 (E_RNA) where: Base-Base interactions energy: -1939.428 where: short stacking energy: -808.129 Base-Backbone interact. energy: -2.329 local terms energy: -784.504851 where: bonds (distance) C4'-P energy: -128.797 bonds (distance) P-C4' energy: -141.747 flat angles C4'-P-C4' energy: -176.034 flat angles P-C4'-P energy: -111.731 tors. eta vs tors. theta energy: -226.195 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2689.799064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.799064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.591378 (E_RNA) where: Base-Base interactions energy: -1931.250 where: short stacking energy: -799.349 Base-Backbone interact. energy: -1.795 local terms energy: -758.546324 where: bonds (distance) C4'-P energy: -115.914 bonds (distance) P-C4' energy: -139.433 flat angles C4'-P-C4' energy: -162.630 flat angles P-C4'-P energy: -112.168 tors. eta vs tors. theta energy: -228.401 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2577.553919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.553919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.927986 (E_RNA) where: Base-Base interactions energy: -1852.142 where: short stacking energy: -794.618 Base-Backbone interact. energy: -3.663 local terms energy: -729.123302 where: bonds (distance) C4'-P energy: -129.253 bonds (distance) P-C4' energy: -132.155 flat angles C4'-P-C4' energy: -141.721 flat angles P-C4'-P energy: -103.675 tors. eta vs tors. theta energy: -222.320 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -2512.518433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.518433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.773937 (E_RNA) where: Base-Base interactions energy: -1777.679 where: short stacking energy: -756.871 Base-Backbone interact. energy: -1.106 local terms energy: -741.988687 where: bonds (distance) C4'-P energy: -134.418 bonds (distance) P-C4' energy: -124.409 flat angles C4'-P-C4' energy: -155.033 flat angles P-C4'-P energy: -105.589 tors. eta vs tors. theta energy: -222.540 Dist. restrs. and SS energy: 8.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -2487.707971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.707971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.617941 (E_RNA) where: Base-Base interactions energy: -1793.301 where: short stacking energy: -729.808 Base-Backbone interact. energy: -5.233 local terms energy: -698.083153 where: bonds (distance) C4'-P energy: -111.555 bonds (distance) P-C4' energy: -129.118 flat angles C4'-P-C4' energy: -143.668 flat angles P-C4'-P energy: -103.038 tors. eta vs tors. theta energy: -210.704 Dist. restrs. and SS energy: 8.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -2430.262054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.262054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.396739 (E_RNA) where: Base-Base interactions energy: -1750.323 where: short stacking energy: -707.793 Base-Backbone interact. energy: 2.735 local terms energy: -687.808744 where: bonds (distance) C4'-P energy: -116.479 bonds (distance) P-C4' energy: -111.909 flat angles C4'-P-C4' energy: -140.894 flat angles P-C4'-P energy: -107.152 tors. eta vs tors. theta energy: -211.375 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -2355.348295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.348295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.554209 (E_RNA) where: Base-Base interactions energy: -1719.401 where: short stacking energy: -700.313 Base-Backbone interact. energy: 0.281 local terms energy: -642.433621 where: bonds (distance) C4'-P energy: -117.407 bonds (distance) P-C4' energy: -124.714 flat angles C4'-P-C4' energy: -127.680 flat angles P-C4'-P energy: -79.886 tors. eta vs tors. theta energy: -192.747 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -2191.080017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.080017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.108536 (E_RNA) where: Base-Base interactions energy: -1568.204 where: short stacking energy: -645.329 Base-Backbone interact. energy: 2.008 local terms energy: -635.912785 where: bonds (distance) C4'-P energy: -102.753 bonds (distance) P-C4' energy: -113.796 flat angles C4'-P-C4' energy: -144.855 flat angles P-C4'-P energy: -83.168 tors. eta vs tors. theta energy: -191.341 Dist. restrs. and SS energy: 11.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -2150.952868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.952868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.653369 (E_RNA) where: Base-Base interactions energy: -1572.927 where: short stacking energy: -655.358 Base-Backbone interact. energy: -2.407 local terms energy: -590.319291 where: bonds (distance) C4'-P energy: -113.690 bonds (distance) P-C4' energy: -79.501 flat angles C4'-P-C4' energy: -124.347 flat angles P-C4'-P energy: -91.783 tors. eta vs tors. theta energy: -180.998 Dist. restrs. and SS energy: 14.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2780.634954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.634954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.247979 (E_RNA) where: Base-Base interactions energy: -1957.029 where: short stacking energy: -815.629 Base-Backbone interact. energy: -1.642 local terms energy: -824.577197 where: bonds (distance) C4'-P energy: -129.935 bonds (distance) P-C4' energy: -161.262 flat angles C4'-P-C4' energy: -176.657 flat angles P-C4'-P energy: -125.505 tors. eta vs tors. theta energy: -231.218 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2735.493914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.493914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.638496 (E_RNA) where: Base-Base interactions energy: -1954.035 where: short stacking energy: -815.840 Base-Backbone interact. energy: -0.983 local terms energy: -782.620286 where: bonds (distance) C4'-P energy: -140.830 bonds (distance) P-C4' energy: -125.029 flat angles C4'-P-C4' energy: -175.658 flat angles P-C4'-P energy: -108.367 tors. eta vs tors. theta energy: -232.736 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2684.967255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.967255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.243130 (E_RNA) where: Base-Base interactions energy: -1951.944 where: short stacking energy: -792.944 Base-Backbone interact. energy: -2.306 local terms energy: -733.992881 where: bonds (distance) C4'-P energy: -113.452 bonds (distance) P-C4' energy: -138.518 flat angles C4'-P-C4' energy: -157.878 flat angles P-C4'-P energy: -100.701 tors. eta vs tors. theta energy: -223.445 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2580.792748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.792748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.167673 (E_RNA) where: Base-Base interactions energy: -1840.379 where: short stacking energy: -792.524 Base-Backbone interact. energy: -2.666 local terms energy: -746.122560 where: bonds (distance) C4'-P energy: -125.679 bonds (distance) P-C4' energy: -122.072 flat angles C4'-P-C4' energy: -153.409 flat angles P-C4'-P energy: -113.369 tors. eta vs tors. theta energy: -231.594 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: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -2538.153227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.153227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.055084 (E_RNA) where: Base-Base interactions energy: -1789.753 where: short stacking energy: -752.196 Base-Backbone interact. energy: -4.658 local terms energy: -753.644128 where: bonds (distance) C4'-P energy: -127.095 bonds (distance) P-C4' energy: -129.504 flat angles C4'-P-C4' energy: -157.642 flat angles P-C4'-P energy: -103.043 tors. eta vs tors. theta energy: -236.360 Dist. restrs. and SS energy: 9.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -2471.005939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.005939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.932581 (E_RNA) where: Base-Base interactions energy: -1760.147 where: short stacking energy: -738.421 Base-Backbone interact. energy: 1.457 local terms energy: -723.242377 where: bonds (distance) C4'-P energy: -128.787 bonds (distance) P-C4' energy: -139.251 flat angles C4'-P-C4' energy: -145.948 flat angles P-C4'-P energy: -90.585 tors. eta vs tors. theta energy: -218.672 Dist. restrs. and SS energy: 10.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -2443.739649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.739649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.243820 (E_RNA) where: Base-Base interactions energy: -1757.768 where: short stacking energy: -706.098 Base-Backbone interact. energy: -1.863 local terms energy: -687.612838 where: bonds (distance) C4'-P energy: -125.460 bonds (distance) P-C4' energy: -133.688 flat angles C4'-P-C4' energy: -135.273 flat angles P-C4'-P energy: -84.972 tors. eta vs tors. theta energy: -208.220 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -2367.509831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.509831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.507864 (E_RNA) where: Base-Base interactions energy: -1703.808 where: short stacking energy: -701.120 Base-Backbone interact. energy: 1.199 local terms energy: -670.899131 where: bonds (distance) C4'-P energy: -113.283 bonds (distance) P-C4' energy: -134.512 flat angles C4'-P-C4' energy: -127.622 flat angles P-C4'-P energy: -98.698 tors. eta vs tors. theta energy: -196.784 Dist. restrs. and SS energy: 5.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -2168.514292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.514292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.813502 (E_RNA) where: Base-Base interactions energy: -1573.470 where: short stacking energy: -636.404 Base-Backbone interact. energy: -0.457 local terms energy: -611.885731 where: bonds (distance) C4'-P energy: -110.937 bonds (distance) P-C4' energy: -94.312 flat angles C4'-P-C4' energy: -140.351 flat angles P-C4'-P energy: -88.685 tors. eta vs tors. theta energy: -177.601 Dist. restrs. and SS energy: 17.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -2120.516424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.516424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.869308 (E_RNA) where: Base-Base interactions energy: -1549.221 where: short stacking energy: -637.546 Base-Backbone interact. energy: -3.893 local terms energy: -591.754920 where: bonds (distance) C4'-P energy: -100.589 bonds (distance) P-C4' energy: -96.017 flat angles C4'-P-C4' energy: -147.163 flat angles P-C4'-P energy: -71.891 tors. eta vs tors. theta energy: -176.095 Dist. restrs. and SS energy: 24.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2796.540614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.540614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.579667 (E_RNA) where: Base-Base interactions energy: -1993.607 where: short stacking energy: -824.709 Base-Backbone interact. energy: -4.681 local terms energy: -801.291709 where: bonds (distance) C4'-P energy: -132.780 bonds (distance) P-C4' energy: -137.787 flat angles C4'-P-C4' energy: -179.671 flat angles P-C4'-P energy: -110.503 tors. eta vs tors. theta energy: -240.550 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2750.802243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.802243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.827331 (E_RNA) where: Base-Base interactions energy: -1966.399 where: short stacking energy: -804.932 Base-Backbone interact. energy: -4.139 local terms energy: -782.289228 where: bonds (distance) C4'-P energy: -118.341 bonds (distance) P-C4' energy: -142.541 flat angles C4'-P-C4' energy: -173.518 flat angles P-C4'-P energy: -110.136 tors. eta vs tors. theta energy: -237.753 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2678.892553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.892553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.120546 (E_RNA) where: Base-Base interactions energy: -1910.742 where: short stacking energy: -766.293 Base-Backbone interact. energy: -1.630 local terms energy: -769.747785 where: bonds (distance) C4'-P energy: -132.671 bonds (distance) P-C4' energy: -154.801 flat angles C4'-P-C4' energy: -145.768 flat angles P-C4'-P energy: -119.046 tors. eta vs tors. theta energy: -217.461 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2603.620893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.620893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.914646 (E_RNA) where: Base-Base interactions energy: -1865.589 where: short stacking energy: -771.397 Base-Backbone interact. energy: 0.008 local terms energy: -746.333824 where: bonds (distance) C4'-P energy: -122.322 bonds (distance) P-C4' energy: -131.524 flat angles C4'-P-C4' energy: -160.584 flat angles P-C4'-P energy: -103.263 tors. eta vs tors. theta energy: -228.641 Dist. restrs. and SS energy: 8.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -2546.005561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.005561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.590543 (E_RNA) where: Base-Base interactions energy: -1820.016 where: short stacking energy: -757.265 Base-Backbone interact. energy: -2.063 local terms energy: -729.512141 where: bonds (distance) C4'-P energy: -117.726 bonds (distance) P-C4' energy: -123.520 flat angles C4'-P-C4' energy: -151.513 flat angles P-C4'-P energy: -105.525 tors. eta vs tors. theta energy: -231.229 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -2475.104314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.104314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.470766 (E_RNA) where: Base-Base interactions energy: -1779.012 where: short stacking energy: -753.387 Base-Backbone interact. energy: 1.799 local terms energy: -711.257670 where: bonds (distance) C4'-P energy: -129.611 bonds (distance) P-C4' energy: -123.135 flat angles C4'-P-C4' energy: -154.218 flat angles P-C4'-P energy: -93.064 tors. eta vs tors. theta energy: -211.230 Dist. restrs. and SS energy: 13.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -2368.375825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.375825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.824441 (E_RNA) where: Base-Base interactions energy: -1722.267 where: short stacking energy: -693.439 Base-Backbone interact. energy: 1.044 local terms energy: -650.601331 where: bonds (distance) C4'-P energy: -104.014 bonds (distance) P-C4' energy: -115.866 flat angles C4'-P-C4' energy: -148.734 flat angles P-C4'-P energy: -92.414 tors. eta vs tors. theta energy: -189.574 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -2344.806230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.806230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.342526 (E_RNA) where: Base-Base interactions energy: -1679.213 where: short stacking energy: -658.086 Base-Backbone interact. energy: -2.450 local terms energy: -666.679615 where: bonds (distance) C4'-P energy: -118.207 bonds (distance) P-C4' energy: -106.959 flat angles C4'-P-C4' energy: -147.614 flat angles P-C4'-P energy: -91.467 tors. eta vs tors. theta energy: -202.433 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -2108.763205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.763205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.204643 (E_RNA) where: Base-Base interactions energy: -1517.824 where: short stacking energy: -613.005 Base-Backbone interact. energy: 5.722 local terms energy: -613.103324 where: bonds (distance) C4'-P energy: -121.757 bonds (distance) P-C4' energy: -117.310 flat angles C4'-P-C4' energy: -131.517 flat angles P-C4'-P energy: -66.235 tors. eta vs tors. theta energy: -176.285 Dist. restrs. and SS energy: 16.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -2137.999221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.999221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.984620 (E_RNA) where: Base-Base interactions energy: -1535.832 where: short stacking energy: -629.622 Base-Backbone interact. energy: 0.157 local terms energy: -616.309735 where: bonds (distance) C4'-P energy: -93.338 bonds (distance) P-C4' energy: -102.313 flat angles C4'-P-C4' energy: -143.894 flat angles P-C4'-P energy: -97.021 tors. eta vs tors. theta energy: -179.743 Dist. restrs. and SS energy: 13.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2766.785183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.785183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.013767 (E_RNA) where: Base-Base interactions energy: -1951.634 where: short stacking energy: -814.140 Base-Backbone interact. energy: -1.955 local terms energy: -814.424600 where: bonds (distance) C4'-P energy: -146.797 bonds (distance) P-C4' energy: -127.187 flat angles C4'-P-C4' energy: -171.792 flat angles P-C4'-P energy: -126.990 tors. eta vs tors. theta energy: -241.659 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2739.814635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.814635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.680670 (E_RNA) where: Base-Base interactions energy: -1947.719 where: short stacking energy: -818.091 Base-Backbone interact. energy: -2.410 local terms energy: -791.550744 where: bonds (distance) C4'-P energy: -141.869 bonds (distance) P-C4' energy: -139.493 flat angles C4'-P-C4' energy: -170.012 flat angles P-C4'-P energy: -109.612 tors. eta vs tors. theta energy: -230.564 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2638.329391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.329391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.084070 (E_RNA) where: Base-Base interactions energy: -1886.961 where: short stacking energy: -813.607 Base-Backbone interact. energy: -1.398 local terms energy: -757.724360 where: bonds (distance) C4'-P energy: -126.323 bonds (distance) P-C4' energy: -127.098 flat angles C4'-P-C4' energy: -162.322 flat angles P-C4'-P energy: -106.982 tors. eta vs tors. theta energy: -235.000 Dist. restrs. and SS energy: 7.755 (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: 5 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2643.441200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.441200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.872323 (E_RNA) where: Base-Base interactions energy: -1898.232 where: short stacking energy: -762.657 Base-Backbone interact. energy: -1.359 local terms energy: -747.281432 where: bonds (distance) C4'-P energy: -132.216 bonds (distance) P-C4' energy: -147.248 flat angles C4'-P-C4' energy: -146.277 flat angles P-C4'-P energy: -106.037 tors. eta vs tors. theta energy: -215.503 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2550.966545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.966545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.989550 (E_RNA) where: Base-Base interactions energy: -1790.993 where: short stacking energy: -754.853 Base-Backbone interact. energy: -2.316 local terms energy: -765.680035 where: bonds (distance) C4'-P energy: -131.160 bonds (distance) P-C4' energy: -133.854 flat angles C4'-P-C4' energy: -164.861 flat angles P-C4'-P energy: -108.797 tors. eta vs tors. theta energy: -227.009 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: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -2485.019291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.019291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.237908 (E_RNA) where: Base-Base interactions energy: -1792.639 where: short stacking energy: -757.700 Base-Backbone interact. energy: -2.383 local terms energy: -698.216145 where: bonds (distance) C4'-P energy: -113.252 bonds (distance) P-C4' energy: -117.422 flat angles C4'-P-C4' energy: -150.434 flat angles P-C4'-P energy: -98.422 tors. eta vs tors. theta energy: -218.686 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -2388.001726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.001726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.150284 (E_RNA) where: Base-Base interactions energy: -1734.073 where: short stacking energy: -703.174 Base-Backbone interact. energy: -1.255 local terms energy: -657.822322 where: bonds (distance) C4'-P energy: -93.350 bonds (distance) P-C4' energy: -120.723 flat angles C4'-P-C4' energy: -155.706 flat angles P-C4'-P energy: -72.103 tors. eta vs tors. theta energy: -215.941 Dist. restrs. and SS energy: 5.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -2314.180914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.180914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.803348 (E_RNA) where: Base-Base interactions energy: -1668.453 where: short stacking energy: -688.591 Base-Backbone interact. energy: 3.009 local terms energy: -653.358961 where: bonds (distance) C4'-P energy: -112.019 bonds (distance) P-C4' energy: -117.835 flat angles C4'-P-C4' energy: -140.077 flat angles P-C4'-P energy: -92.106 tors. eta vs tors. theta energy: -191.323 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -2163.355999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.355999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.428295 (E_RNA) where: Base-Base interactions energy: -1575.524 where: short stacking energy: -653.836 Base-Backbone interact. energy: 3.461 local terms energy: -606.365476 where: bonds (distance) C4'-P energy: -95.366 bonds (distance) P-C4' energy: -104.846 flat angles C4'-P-C4' energy: -137.110 flat angles P-C4'-P energy: -88.079 tors. eta vs tors. theta energy: -180.965 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: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -2052.380757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.380757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.454990 (E_RNA) where: Base-Base interactions energy: -1462.891 where: short stacking energy: -611.794 Base-Backbone interact. energy: -2.624 local terms energy: -603.939810 where: bonds (distance) C4'-P energy: -111.300 bonds (distance) P-C4' energy: -97.842 flat angles C4'-P-C4' energy: -135.271 flat angles P-C4'-P energy: -83.589 tors. eta vs tors. theta energy: -175.938 Dist. restrs. and SS energy: 17.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2777.273074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.273074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.921502 (E_RNA) where: Base-Base interactions energy: -1976.174 where: short stacking energy: -833.706 Base-Backbone interact. energy: -0.783 local terms energy: -802.964172 where: bonds (distance) C4'-P energy: -130.471 bonds (distance) P-C4' energy: -133.497 flat angles C4'-P-C4' energy: -160.115 flat angles P-C4'-P energy: -128.544 tors. eta vs tors. theta energy: -250.337 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2734.710735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.710735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.085373 (E_RNA) where: Base-Base interactions energy: -1953.063 where: short stacking energy: -832.342 Base-Backbone interact. energy: -2.994 local terms energy: -780.028128 where: bonds (distance) C4'-P energy: -134.217 bonds (distance) P-C4' energy: -143.997 flat angles C4'-P-C4' energy: -158.501 flat angles P-C4'-P energy: -110.342 tors. eta vs tors. theta energy: -232.971 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2660.292852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.292852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.246330 (E_RNA) where: Base-Base interactions energy: -1880.197 where: short stacking energy: -808.747 Base-Backbone interact. energy: -2.000 local terms energy: -786.049172 where: bonds (distance) C4'-P energy: -138.691 bonds (distance) P-C4' energy: -133.301 flat angles C4'-P-C4' energy: -165.528 flat angles P-C4'-P energy: -104.072 tors. eta vs tors. theta energy: -244.458 Dist. restrs. and SS energy: 7.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2625.811632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.811632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.499023 (E_RNA) where: Base-Base interactions energy: -1880.497 where: short stacking energy: -801.240 Base-Backbone interact. energy: -4.858 local terms energy: -744.143657 where: bonds (distance) C4'-P energy: -122.767 bonds (distance) P-C4' energy: -133.633 flat angles C4'-P-C4' energy: -159.367 flat angles P-C4'-P energy: -94.306 tors. eta vs tors. theta energy: -234.070 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2547.070758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.070758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.002870 (E_RNA) where: Base-Base interactions energy: -1808.055 where: short stacking energy: -740.179 Base-Backbone interact. energy: -2.960 local terms energy: -743.988629 where: bonds (distance) C4'-P energy: -111.080 bonds (distance) P-C4' energy: -140.759 flat angles C4'-P-C4' energy: -159.167 flat angles P-C4'-P energy: -111.672 tors. eta vs tors. theta energy: -221.311 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -2444.146055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.146055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.675720 (E_RNA) where: Base-Base interactions energy: -1758.785 where: short stacking energy: -711.801 Base-Backbone interact. energy: -2.664 local terms energy: -690.226435 where: bonds (distance) C4'-P energy: -135.435 bonds (distance) P-C4' energy: -118.183 flat angles C4'-P-C4' energy: -136.619 flat angles P-C4'-P energy: -92.032 tors. eta vs tors. theta energy: -207.958 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -2409.868421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.868421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.237213 (E_RNA) where: Base-Base interactions energy: -1738.444 where: short stacking energy: -739.648 Base-Backbone interact. energy: -3.389 local terms energy: -675.404165 where: bonds (distance) C4'-P energy: -110.303 bonds (distance) P-C4' energy: -112.625 flat angles C4'-P-C4' energy: -148.213 flat angles P-C4'-P energy: -95.140 tors. eta vs tors. theta energy: -209.123 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: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -2337.272773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.272773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.062336 (E_RNA) where: Base-Base interactions energy: -1723.560 where: short stacking energy: -693.912 Base-Backbone interact. energy: -2.229 local terms energy: -616.272993 where: bonds (distance) C4'-P energy: -112.861 bonds (distance) P-C4' energy: -99.398 flat angles C4'-P-C4' energy: -129.227 flat angles P-C4'-P energy: -90.804 tors. eta vs tors. theta energy: -183.983 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -2185.656530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.656530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.693749 (E_RNA) where: Base-Base interactions energy: -1590.326 where: short stacking energy: -656.878 Base-Backbone interact. energy: -2.406 local terms energy: -614.961374 where: bonds (distance) C4'-P energy: -108.142 bonds (distance) P-C4' energy: -98.205 flat angles C4'-P-C4' energy: -150.547 flat angles P-C4'-P energy: -83.585 tors. eta vs tors. theta energy: -174.483 Dist. restrs. and SS energy: 22.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -2059.902286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.902286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.862391 (E_RNA) where: Base-Base interactions energy: -1497.702 where: short stacking energy: -626.396 Base-Backbone interact. energy: 0.695 local terms energy: -584.855794 where: bonds (distance) C4'-P energy: -106.305 bonds (distance) P-C4' energy: -103.076 flat angles C4'-P-C4' energy: -129.049 flat angles P-C4'-P energy: -87.591 tors. eta vs tors. theta energy: -158.836 Dist. restrs. and SS energy: 21.960 (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: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2772.461587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.461587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.715847 (E_RNA) where: Base-Base interactions energy: -1983.018 where: short stacking energy: -830.658 Base-Backbone interact. energy: -2.666 local terms energy: -790.032417 where: bonds (distance) C4'-P energy: -136.381 bonds (distance) P-C4' energy: -146.111 flat angles C4'-P-C4' energy: -158.713 flat angles P-C4'-P energy: -115.483 tors. eta vs tors. theta energy: -233.344 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2714.999400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.999400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.618236 (E_RNA) where: Base-Base interactions energy: -1909.604 where: short stacking energy: -793.825 Base-Backbone interact. energy: -3.247 local terms energy: -804.767162 where: bonds (distance) C4'-P energy: -145.799 bonds (distance) P-C4' energy: -143.621 flat angles C4'-P-C4' energy: -164.355 flat angles P-C4'-P energy: -121.405 tors. eta vs tors. theta energy: -229.587 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2671.259613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.259613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.332206 (E_RNA) where: Base-Base interactions energy: -1887.790 where: short stacking energy: -807.618 Base-Backbone interact. energy: -1.959 local terms energy: -787.583659 where: bonds (distance) C4'-P energy: -136.644 bonds (distance) P-C4' energy: -140.361 flat angles C4'-P-C4' energy: -163.885 flat angles P-C4'-P energy: -108.525 tors. eta vs tors. theta energy: -238.169 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2652.321845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.321845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.405594 (E_RNA) where: Base-Base interactions energy: -1901.785 where: short stacking energy: -780.230 Base-Backbone interact. energy: -0.378 local terms energy: -755.242660 where: bonds (distance) C4'-P energy: -135.644 bonds (distance) P-C4' energy: -109.009 flat angles C4'-P-C4' energy: -158.923 flat angles P-C4'-P energy: -121.015 tors. eta vs tors. theta energy: -230.652 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -2552.887900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.887900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.944306 (E_RNA) where: Base-Base interactions energy: -1819.235 where: short stacking energy: -759.644 Base-Backbone interact. energy: -2.082 local terms energy: -739.626996 where: bonds (distance) C4'-P energy: -128.221 bonds (distance) P-C4' energy: -133.621 flat angles C4'-P-C4' energy: -143.381 flat angles P-C4'-P energy: -111.225 tors. eta vs tors. theta energy: -223.179 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -2465.189121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.189121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.054248 (E_RNA) where: Base-Base interactions energy: -1786.110 where: short stacking energy: -734.806 Base-Backbone interact. energy: -2.278 local terms energy: -683.666487 where: bonds (distance) C4'-P energy: -110.855 bonds (distance) P-C4' energy: -112.761 flat angles C4'-P-C4' energy: -156.766 flat angles P-C4'-P energy: -107.970 tors. eta vs tors. theta energy: -195.315 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -2393.594108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.594108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.499101 (E_RNA) where: Base-Base interactions energy: -1693.479 where: short stacking energy: -693.554 Base-Backbone interact. energy: -3.341 local terms energy: -704.679349 where: bonds (distance) C4'-P energy: -120.865 bonds (distance) P-C4' energy: -126.178 flat angles C4'-P-C4' energy: -143.415 flat angles P-C4'-P energy: -99.753 tors. eta vs tors. theta energy: -214.468 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: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -2327.669165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.669165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.755387 (E_RNA) where: Base-Base interactions energy: -1679.252 where: short stacking energy: -684.601 Base-Backbone interact. energy: 0.621 local terms energy: -652.123877 where: bonds (distance) C4'-P energy: -96.060 bonds (distance) P-C4' energy: -116.612 flat angles C4'-P-C4' energy: -131.174 flat angles P-C4'-P energy: -98.254 tors. eta vs tors. theta energy: -210.024 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: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -2187.394358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.394358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.954510 (E_RNA) where: Base-Base interactions energy: -1555.092 where: short stacking energy: -627.650 Base-Backbone interact. energy: 1.651 local terms energy: -645.513326 where: bonds (distance) C4'-P energy: -92.794 bonds (distance) P-C4' energy: -111.140 flat angles C4'-P-C4' energy: -158.912 flat angles P-C4'-P energy: -93.539 tors. eta vs tors. theta energy: -189.128 Dist. restrs. and SS energy: 11.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1980.722725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.722725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.088176 (E_RNA) where: Base-Base interactions energy: -1447.207 where: short stacking energy: -614.710 Base-Backbone interact. energy: -4.104 local terms energy: -544.778015 where: bonds (distance) C4'-P energy: -100.316 bonds (distance) P-C4' energy: -111.205 flat angles C4'-P-C4' energy: -120.119 flat angles P-C4'-P energy: -45.271 tors. eta vs tors. theta energy: -167.868 Dist. restrs. and SS energy: 15.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2806.631117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.631117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.268610 (E_RNA) where: Base-Base interactions energy: -2007.713 where: short stacking energy: -832.062 Base-Backbone interact. energy: -0.637 local terms energy: -800.918373 where: bonds (distance) C4'-P energy: -144.113 bonds (distance) P-C4' energy: -136.591 flat angles C4'-P-C4' energy: -169.582 flat angles P-C4'-P energy: -110.104 tors. eta vs tors. theta energy: -240.529 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2712.988176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.988176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.524929 (E_RNA) where: Base-Base interactions energy: -1902.615 where: short stacking energy: -791.994 Base-Backbone interact. energy: -2.202 local terms energy: -810.707960 where: bonds (distance) C4'-P energy: -149.864 bonds (distance) P-C4' energy: -151.292 flat angles C4'-P-C4' energy: -159.859 flat angles P-C4'-P energy: -120.946 tors. eta vs tors. theta energy: -228.746 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2653.792877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.792877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.701086 (E_RNA) where: Base-Base interactions energy: -1881.619 where: short stacking energy: -824.885 Base-Backbone interact. energy: -2.341 local terms energy: -779.741237 where: bonds (distance) C4'-P energy: -127.675 bonds (distance) P-C4' energy: -136.685 flat angles C4'-P-C4' energy: -164.538 flat angles P-C4'-P energy: -115.600 tors. eta vs tors. theta energy: -235.243 Dist. restrs. and SS energy: 9.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2593.135941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.135941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.792715 (E_RNA) where: Base-Base interactions energy: -1845.239 where: short stacking energy: -782.002 Base-Backbone interact. energy: -0.123 local terms energy: -755.430095 where: bonds (distance) C4'-P energy: -132.715 bonds (distance) P-C4' energy: -127.885 flat angles C4'-P-C4' energy: -151.064 flat angles P-C4'-P energy: -111.706 tors. eta vs tors. theta energy: -232.060 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: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -2576.860666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.860666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.626547 (E_RNA) where: Base-Base interactions energy: -1843.106 where: short stacking energy: -741.331 Base-Backbone interact. energy: -2.023 local terms energy: -735.496990 where: bonds (distance) C4'-P energy: -116.373 bonds (distance) P-C4' energy: -128.463 flat angles C4'-P-C4' energy: -152.519 flat angles P-C4'-P energy: -115.754 tors. eta vs tors. theta energy: -222.388 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -2493.097695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.097695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.184485 (E_RNA) where: Base-Base interactions energy: -1802.655 where: short stacking energy: -729.919 Base-Backbone interact. energy: -0.411 local terms energy: -696.117940 where: bonds (distance) C4'-P energy: -131.688 bonds (distance) P-C4' energy: -122.117 flat angles C4'-P-C4' energy: -150.810 flat angles P-C4'-P energy: -79.958 tors. eta vs tors. theta energy: -211.545 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -2413.566597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.566597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.953432 (E_RNA) where: Base-Base interactions energy: -1764.629 where: short stacking energy: -725.034 Base-Backbone interact. energy: -2.511 local terms energy: -657.812887 where: bonds (distance) C4'-P energy: -108.619 bonds (distance) P-C4' energy: -115.455 flat angles C4'-P-C4' energy: -138.371 flat angles P-C4'-P energy: -86.360 tors. eta vs tors. theta energy: -209.007 Dist. restrs. and SS energy: 11.387 (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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -2302.965838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.965838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.062178 (E_RNA) where: Base-Base interactions energy: -1669.283 where: short stacking energy: -682.735 Base-Backbone interact. energy: -2.247 local terms energy: -640.532176 where: bonds (distance) C4'-P energy: -123.026 bonds (distance) P-C4' energy: -99.186 flat angles C4'-P-C4' energy: -132.243 flat angles P-C4'-P energy: -84.558 tors. eta vs tors. theta energy: -201.520 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -2177.462769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.462769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.197268 (E_RNA) where: Base-Base interactions energy: -1566.139 where: short stacking energy: -629.440 Base-Backbone interact. energy: 1.855 local terms energy: -631.913177 where: bonds (distance) C4'-P energy: -113.620 bonds (distance) P-C4' energy: -113.424 flat angles C4'-P-C4' energy: -145.366 flat angles P-C4'-P energy: -85.138 tors. eta vs tors. theta energy: -174.365 Dist. restrs. and SS energy: 18.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -2087.160852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.160852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.348024 (E_RNA) where: Base-Base interactions energy: -1512.822 where: short stacking energy: -636.616 Base-Backbone interact. energy: -2.454 local terms energy: -585.071536 where: bonds (distance) C4'-P energy: -93.957 bonds (distance) P-C4' energy: -96.894 flat angles C4'-P-C4' energy: -126.667 flat angles P-C4'-P energy: -84.173 tors. eta vs tors. theta energy: -183.380 Dist. restrs. and SS energy: 13.187 (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: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2769.501487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.501487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.584173 (E_RNA) where: Base-Base interactions energy: -1973.424 where: short stacking energy: -821.592 Base-Backbone interact. energy: 0.707 local terms energy: -800.866976 where: bonds (distance) C4'-P energy: -141.572 bonds (distance) P-C4' energy: -135.505 flat angles C4'-P-C4' energy: -168.772 flat angles P-C4'-P energy: -125.504 tors. eta vs tors. theta energy: -229.514 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2721.255771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.255771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.654117 (E_RNA) where: Base-Base interactions energy: -1933.234 where: short stacking energy: -803.780 Base-Backbone interact. energy: 2.070 local terms energy: -792.490368 where: bonds (distance) C4'-P energy: -131.727 bonds (distance) P-C4' energy: -139.451 flat angles C4'-P-C4' energy: -167.385 flat angles P-C4'-P energy: -109.559 tors. eta vs tors. theta energy: -244.368 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2664.847614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.847614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.246845 (E_RNA) where: Base-Base interactions energy: -1868.365 where: short stacking energy: -813.606 Base-Backbone interact. energy: -3.351 local terms energy: -803.531294 where: bonds (distance) C4'-P energy: -138.294 bonds (distance) P-C4' energy: -134.417 flat angles C4'-P-C4' energy: -171.588 flat angles P-C4'-P energy: -119.796 tors. eta vs tors. theta energy: -239.437 Dist. restrs. and SS energy: 10.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2606.770861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.770861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.793395 (E_RNA) where: Base-Base interactions energy: -1898.613 where: short stacking energy: -782.334 Base-Backbone interact. energy: -5.572 local terms energy: -711.608727 where: bonds (distance) C4'-P energy: -104.518 bonds (distance) P-C4' energy: -143.468 flat angles C4'-P-C4' energy: -151.375 flat angles P-C4'-P energy: -86.005 tors. eta vs tors. theta energy: -226.243 Dist. restrs. and SS energy: 9.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -2545.832174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.832174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.117544 (E_RNA) where: Base-Base interactions energy: -1813.483 where: short stacking energy: -736.745 Base-Backbone interact. energy: -0.194 local terms energy: -736.440637 where: bonds (distance) C4'-P energy: -129.596 bonds (distance) P-C4' energy: -129.835 flat angles C4'-P-C4' energy: -152.925 flat angles P-C4'-P energy: -101.972 tors. eta vs tors. theta energy: -222.114 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -2469.385778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.385778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.589857 (E_RNA) where: Base-Base interactions energy: -1759.701 where: short stacking energy: -689.549 Base-Backbone interact. energy: -0.725 local terms energy: -714.163844 where: bonds (distance) C4'-P energy: -120.643 bonds (distance) P-C4' energy: -149.409 flat angles C4'-P-C4' energy: -144.510 flat angles P-C4'-P energy: -95.259 tors. eta vs tors. theta energy: -204.342 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -2351.557015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.557015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.272613 (E_RNA) where: Base-Base interactions energy: -1694.732 where: short stacking energy: -703.285 Base-Backbone interact. energy: 2.261 local terms energy: -668.801627 where: bonds (distance) C4'-P energy: -108.322 bonds (distance) P-C4' energy: -133.764 flat angles C4'-P-C4' energy: -134.684 flat angles P-C4'-P energy: -82.440 tors. eta vs tors. theta energy: -209.591 Dist. restrs. and SS energy: 9.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -2295.986026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.986026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.424512 (E_RNA) where: Base-Base interactions energy: -1652.229 where: short stacking energy: -666.613 Base-Backbone interact. energy: 0.248 local terms energy: -652.443972 where: bonds (distance) C4'-P energy: -112.253 bonds (distance) P-C4' energy: -96.119 flat angles C4'-P-C4' energy: -154.672 flat angles P-C4'-P energy: -84.651 tors. eta vs tors. theta energy: -204.749 Dist. restrs. and SS energy: 8.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -2154.447160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.447160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.049205 (E_RNA) where: Base-Base interactions energy: -1546.803 where: short stacking energy: -614.466 Base-Backbone interact. energy: 3.538 local terms energy: -626.784887 where: bonds (distance) C4'-P energy: -115.000 bonds (distance) P-C4' energy: -117.515 flat angles C4'-P-C4' energy: -136.176 flat angles P-C4'-P energy: -83.923 tors. eta vs tors. theta energy: -174.170 Dist. restrs. and SS energy: 15.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -2126.136800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.136800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.404922 (E_RNA) where: Base-Base interactions energy: -1535.563 where: short stacking energy: -625.764 Base-Backbone interact. energy: 0.298 local terms energy: -602.139991 where: bonds (distance) C4'-P energy: -117.274 bonds (distance) P-C4' energy: -122.508 flat angles C4'-P-C4' energy: -113.311 flat angles P-C4'-P energy: -69.714 tors. eta vs tors. theta energy: -179.333 Dist. restrs. and SS energy: 11.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2799.067093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.067093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.718095 (E_RNA) where: Base-Base interactions energy: -1988.651 where: short stacking energy: -807.348 Base-Backbone interact. energy: -0.088 local terms energy: -812.979446 where: bonds (distance) C4'-P energy: -133.206 bonds (distance) P-C4' energy: -148.868 flat angles C4'-P-C4' energy: -161.114 flat angles P-C4'-P energy: -133.190 tors. eta vs tors. theta energy: -236.602 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2737.772267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.772267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.028063 (E_RNA) where: Base-Base interactions energy: -1932.855 where: short stacking energy: -826.200 Base-Backbone interact. energy: -1.060 local terms energy: -807.112617 where: bonds (distance) C4'-P energy: -142.358 bonds (distance) P-C4' energy: -143.744 flat angles C4'-P-C4' energy: -160.371 flat angles P-C4'-P energy: -111.205 tors. eta vs tors. theta energy: -249.434 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2676.878404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.878404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.636598 (E_RNA) where: Base-Base interactions energy: -1882.778 where: short stacking energy: -792.767 Base-Backbone interact. energy: -0.199 local terms energy: -801.660021 where: bonds (distance) C4'-P energy: -140.801 bonds (distance) P-C4' energy: -132.521 flat angles C4'-P-C4' energy: -169.493 flat angles P-C4'-P energy: -122.778 tors. eta vs tors. theta energy: -236.066 Dist. restrs. and SS energy: 7.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2613.635900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.635900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.426233 (E_RNA) where: Base-Base interactions energy: -1849.916 where: short stacking energy: -784.288 Base-Backbone interact. energy: -1.202 local terms energy: -770.308951 where: bonds (distance) C4'-P energy: -116.657 bonds (distance) P-C4' energy: -132.676 flat angles C4'-P-C4' energy: -167.323 flat angles P-C4'-P energy: -118.148 tors. eta vs tors. theta energy: -235.505 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: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2562.342058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.342058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.399930 (E_RNA) where: Base-Base interactions energy: -1822.165 where: short stacking energy: -759.084 Base-Backbone interact. energy: -0.909 local terms energy: -743.325254 where: bonds (distance) C4'-P energy: -119.970 bonds (distance) P-C4' energy: -128.021 flat angles C4'-P-C4' energy: -163.859 flat angles P-C4'-P energy: -103.304 tors. eta vs tors. theta energy: -228.172 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -2498.985792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.985792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.087753 (E_RNA) where: Base-Base interactions energy: -1800.905 where: short stacking energy: -753.787 Base-Backbone interact. energy: 2.019 local terms energy: -703.201794 where: bonds (distance) C4'-P energy: -111.972 bonds (distance) P-C4' energy: -123.925 flat angles C4'-P-C4' energy: -146.254 flat angles P-C4'-P energy: -100.823 tors. eta vs tors. theta energy: -220.227 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -2355.666878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.666878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.547927 (E_RNA) where: Base-Base interactions energy: -1722.363 where: short stacking energy: -698.610 Base-Backbone interact. energy: -2.557 local terms energy: -638.627620 where: bonds (distance) C4'-P energy: -110.702 bonds (distance) P-C4' energy: -87.727 flat angles C4'-P-C4' energy: -140.886 flat angles P-C4'-P energy: -99.084 tors. eta vs tors. theta energy: -200.228 Dist. restrs. and SS energy: 7.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -2286.512504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.512504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.926421 (E_RNA) where: Base-Base interactions energy: -1670.903 where: short stacking energy: -681.990 Base-Backbone interact. energy: -1.617 local terms energy: -617.406345 where: bonds (distance) C4'-P energy: -111.053 bonds (distance) P-C4' energy: -110.742 flat angles C4'-P-C4' energy: -120.464 flat angles P-C4'-P energy: -71.408 tors. eta vs tors. theta energy: -203.739 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -2178.523927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.523927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.563015 (E_RNA) where: Base-Base interactions energy: -1584.212 where: short stacking energy: -649.029 Base-Backbone interact. energy: 1.821 local terms energy: -612.171973 where: bonds (distance) C4'-P energy: -103.856 bonds (distance) P-C4' energy: -101.360 flat angles C4'-P-C4' energy: -135.570 flat angles P-C4'-P energy: -82.636 tors. eta vs tors. theta energy: -188.750 Dist. restrs. and SS energy: 16.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -2086.896016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.896016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.211354 (E_RNA) where: Base-Base interactions energy: -1526.124 where: short stacking energy: -609.510 Base-Backbone interact. energy: -2.303 local terms energy: -571.784347 where: bonds (distance) C4'-P energy: -101.757 bonds (distance) P-C4' energy: -100.979 flat angles C4'-P-C4' energy: -132.333 flat angles P-C4'-P energy: -61.690 tors. eta vs tors. theta energy: -175.025 Dist. restrs. and SS energy: 13.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2770.320561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.320561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.823323 (E_RNA) where: Base-Base interactions energy: -1964.284 where: short stacking energy: -835.092 Base-Backbone interact. energy: -3.518 local terms energy: -805.021193 where: bonds (distance) C4'-P energy: -137.383 bonds (distance) P-C4' energy: -148.644 flat angles C4'-P-C4' energy: -166.618 flat angles P-C4'-P energy: -115.265 tors. eta vs tors. theta energy: -237.112 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2747.173170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.173170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.372827 (E_RNA) where: Base-Base interactions energy: -1951.558 where: short stacking energy: -830.843 Base-Backbone interact. energy: -2.484 local terms energy: -796.330441 where: bonds (distance) C4'-P energy: -139.808 bonds (distance) P-C4' energy: -143.455 flat angles C4'-P-C4' energy: -156.324 flat angles P-C4'-P energy: -106.685 tors. eta vs tors. theta energy: -250.058 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2649.837202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.837202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.333138 (E_RNA) where: Base-Base interactions energy: -1873.607 where: short stacking energy: -798.132 Base-Backbone interact. energy: -4.681 local terms energy: -779.044388 where: bonds (distance) C4'-P energy: -129.285 bonds (distance) P-C4' energy: -133.341 flat angles C4'-P-C4' energy: -169.052 flat angles P-C4'-P energy: -109.873 tors. eta vs tors. theta energy: -237.493 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2596.968719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.968719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.730981 (E_RNA) where: Base-Base interactions energy: -1836.992 where: short stacking energy: -767.971 Base-Backbone interact. energy: -4.577 local terms energy: -764.161797 where: bonds (distance) C4'-P energy: -137.718 bonds (distance) P-C4' energy: -137.719 flat angles C4'-P-C4' energy: -152.908 flat angles P-C4'-P energy: -107.906 tors. eta vs tors. theta energy: -227.911 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2565.091790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.091790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.784058 (E_RNA) where: Base-Base interactions energy: -1829.242 where: short stacking energy: -760.666 Base-Backbone interact. energy: 1.110 local terms energy: -740.652556 where: bonds (distance) C4'-P energy: -130.704 bonds (distance) P-C4' energy: -112.972 flat angles C4'-P-C4' energy: -165.598 flat angles P-C4'-P energy: -109.824 tors. eta vs tors. theta energy: -221.554 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -2467.735829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.735829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.486896 (E_RNA) where: Base-Base interactions energy: -1763.461 where: short stacking energy: -727.944 Base-Backbone interact. energy: -3.792 local terms energy: -705.234753 where: bonds (distance) C4'-P energy: -110.846 bonds (distance) P-C4' energy: -136.826 flat angles C4'-P-C4' energy: -160.302 flat angles P-C4'-P energy: -87.944 tors. eta vs tors. theta energy: -209.318 Dist. restrs. and SS energy: 4.751 (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: 272 Temperature: 1.200000 Total energy: -2375.466438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.466438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.607590 (E_RNA) where: Base-Base interactions energy: -1706.153 where: short stacking energy: -695.832 Base-Backbone interact. energy: -3.879 local terms energy: -670.575784 where: bonds (distance) C4'-P energy: -129.816 bonds (distance) P-C4' energy: -117.992 flat angles C4'-P-C4' energy: -131.790 flat angles P-C4'-P energy: -84.963 tors. eta vs tors. theta energy: -206.015 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -2268.668210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.668210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.255259 (E_RNA) where: Base-Base interactions energy: -1654.984 where: short stacking energy: -672.599 Base-Backbone interact. energy: 2.548 local terms energy: -625.819270 where: bonds (distance) C4'-P energy: -92.353 bonds (distance) P-C4' energy: -119.701 flat angles C4'-P-C4' energy: -131.594 flat angles P-C4'-P energy: -81.797 tors. eta vs tors. theta energy: -200.373 Dist. restrs. and SS energy: 9.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -2163.592381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.592381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.026690 (E_RNA) where: Base-Base interactions energy: -1596.434 where: short stacking energy: -655.838 Base-Backbone interact. energy: 1.040 local terms energy: -583.632462 where: bonds (distance) C4'-P energy: -121.072 bonds (distance) P-C4' energy: -116.525 flat angles C4'-P-C4' energy: -121.230 flat angles P-C4'-P energy: -59.610 tors. eta vs tors. theta energy: -165.195 Dist. restrs. and SS energy: 15.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -2074.096503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.096503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.306338 (E_RNA) where: Base-Base interactions energy: -1509.822 where: short stacking energy: -631.949 Base-Backbone interact. energy: -0.339 local terms energy: -577.145844 where: bonds (distance) C4'-P energy: -103.017 bonds (distance) P-C4' energy: -95.923 flat angles C4'-P-C4' energy: -113.465 flat angles P-C4'-P energy: -83.199 tors. eta vs tors. theta energy: -181.542 Dist. restrs. and SS energy: 13.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2795.967374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.967374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.373257 (E_RNA) where: Base-Base interactions energy: -1986.158 where: short stacking energy: -820.374 Base-Backbone interact. energy: 0.002 local terms energy: -813.216580 where: bonds (distance) C4'-P energy: -148.517 bonds (distance) P-C4' energy: -150.754 flat angles C4'-P-C4' energy: -175.058 flat angles P-C4'-P energy: -108.456 tors. eta vs tors. theta energy: -230.431 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2769.080523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.080523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.087874 (E_RNA) where: Base-Base interactions energy: -1967.365 where: short stacking energy: -832.193 Base-Backbone interact. energy: -2.307 local terms energy: -802.416242 where: bonds (distance) C4'-P energy: -136.540 bonds (distance) P-C4' energy: -132.303 flat angles C4'-P-C4' energy: -173.735 flat angles P-C4'-P energy: -114.841 tors. eta vs tors. theta energy: -244.997 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2638.174763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.174763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.918394 (E_RNA) where: Base-Base interactions energy: -1876.108 where: short stacking energy: -784.715 Base-Backbone interact. energy: -4.387 local terms energy: -765.424105 where: bonds (distance) C4'-P energy: -118.473 bonds (distance) P-C4' energy: -155.610 flat angles C4'-P-C4' energy: -160.475 flat angles P-C4'-P energy: -97.539 tors. eta vs tors. theta energy: -233.327 Dist. restrs. and SS energy: 7.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2609.885235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.885235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.632850 (E_RNA) where: Base-Base interactions energy: -1850.810 where: short stacking energy: -773.467 Base-Backbone interact. energy: -2.062 local terms energy: -764.760566 where: bonds (distance) C4'-P energy: -136.306 bonds (distance) P-C4' energy: -144.997 flat angles C4'-P-C4' energy: -158.151 flat angles P-C4'-P energy: -99.610 tors. eta vs tors. theta energy: -225.696 Dist. restrs. and SS energy: 7.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2569.029186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.029186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.394073 (E_RNA) where: Base-Base interactions energy: -1843.712 where: short stacking energy: -767.577 Base-Backbone interact. energy: -3.857 local terms energy: -726.825092 where: bonds (distance) C4'-P energy: -123.239 bonds (distance) P-C4' energy: -123.564 flat angles C4'-P-C4' energy: -161.475 flat angles P-C4'-P energy: -98.235 tors. eta vs tors. theta energy: -220.313 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -2476.940640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.940640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.416272 (E_RNA) where: Base-Base interactions energy: -1815.485 where: short stacking energy: -757.272 Base-Backbone interact. energy: 2.563 local terms energy: -668.494289 where: bonds (distance) C4'-P energy: -101.412 bonds (distance) P-C4' energy: -103.049 flat angles C4'-P-C4' energy: -143.573 flat angles P-C4'-P energy: -103.642 tors. eta vs tors. theta energy: -216.819 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -2367.152865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.152865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.790747 (E_RNA) where: Base-Base interactions energy: -1729.055 where: short stacking energy: -697.066 Base-Backbone interact. energy: -2.781 local terms energy: -642.954626 where: bonds (distance) C4'-P energy: -106.208 bonds (distance) P-C4' energy: -114.291 flat angles C4'-P-C4' energy: -132.381 flat angles P-C4'-P energy: -86.858 tors. eta vs tors. theta energy: -203.217 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -2298.124323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.124323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.899157 (E_RNA) where: Base-Base interactions energy: -1645.365 where: short stacking energy: -660.674 Base-Backbone interact. energy: -0.056 local terms energy: -661.478443 where: bonds (distance) C4'-P energy: -125.679 bonds (distance) P-C4' energy: -111.625 flat angles C4'-P-C4' energy: -153.986 flat angles P-C4'-P energy: -79.922 tors. eta vs tors. theta energy: -190.266 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: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -2168.695118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.695118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.045315 (E_RNA) where: Base-Base interactions energy: -1565.006 where: short stacking energy: -639.313 Base-Backbone interact. energy: 3.245 local terms energy: -619.285310 where: bonds (distance) C4'-P energy: -113.620 bonds (distance) P-C4' energy: -135.083 flat angles C4'-P-C4' energy: -131.037 flat angles P-C4'-P energy: -65.934 tors. eta vs tors. theta energy: -173.611 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: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -2018.531873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.531873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.888070 (E_RNA) where: Base-Base interactions energy: -1462.267 where: short stacking energy: -605.602 Base-Backbone interact. energy: -0.474 local terms energy: -576.147729 where: bonds (distance) C4'-P energy: -110.002 bonds (distance) P-C4' energy: -115.619 flat angles C4'-P-C4' energy: -106.471 flat angles P-C4'-P energy: -76.750 tors. eta vs tors. theta energy: -167.305 Dist. restrs. and SS energy: 20.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2777.142631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.142631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.895264 (E_RNA) where: Base-Base interactions energy: -1974.503 where: short stacking energy: -838.170 Base-Backbone interact. energy: -3.486 local terms energy: -801.906738 where: bonds (distance) C4'-P energy: -132.316 bonds (distance) P-C4' energy: -135.326 flat angles C4'-P-C4' energy: -171.292 flat angles P-C4'-P energy: -122.410 tors. eta vs tors. theta energy: -240.564 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2747.320076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.320076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.586855 (E_RNA) where: Base-Base interactions energy: -1980.239 where: short stacking energy: -812.159 Base-Backbone interact. energy: -2.204 local terms energy: -768.143960 where: bonds (distance) C4'-P energy: -128.160 bonds (distance) P-C4' energy: -130.681 flat angles C4'-P-C4' energy: -160.577 flat angles P-C4'-P energy: -111.271 tors. eta vs tors. theta energy: -237.455 Dist. restrs. and SS energy: 3.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2627.024048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.024048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.704990 (E_RNA) where: Base-Base interactions energy: -1856.363 where: short stacking energy: -763.249 Base-Backbone interact. energy: -3.565 local terms energy: -774.776436 where: bonds (distance) C4'-P energy: -133.170 bonds (distance) P-C4' energy: -148.801 flat angles C4'-P-C4' energy: -163.474 flat angles P-C4'-P energy: -104.676 tors. eta vs tors. theta energy: -224.656 Dist. restrs. and SS energy: 7.681 (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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2616.565338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.565338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.941443 (E_RNA) where: Base-Base interactions energy: -1849.666 where: short stacking energy: -805.562 Base-Backbone interact. energy: -0.214 local terms energy: -774.060952 where: bonds (distance) C4'-P energy: -145.679 bonds (distance) P-C4' energy: -125.026 flat angles C4'-P-C4' energy: -166.729 flat angles P-C4'-P energy: -99.565 tors. eta vs tors. theta energy: -237.061 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2573.913175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.913175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.288343 (E_RNA) where: Base-Base interactions energy: -1846.228 where: short stacking energy: -760.397 Base-Backbone interact. energy: 2.838 local terms energy: -735.897597 where: bonds (distance) C4'-P energy: -126.647 bonds (distance) P-C4' energy: -131.062 flat angles C4'-P-C4' energy: -148.620 flat angles P-C4'-P energy: -90.732 tors. eta vs tors. theta energy: -238.837 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -2501.397804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.397804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.310020 (E_RNA) where: Base-Base interactions energy: -1811.060 where: short stacking energy: -738.663 Base-Backbone interact. energy: -2.069 local terms energy: -690.181273 where: bonds (distance) C4'-P energy: -123.433 bonds (distance) P-C4' energy: -123.161 flat angles C4'-P-C4' energy: -145.628 flat angles P-C4'-P energy: -92.933 tors. eta vs tors. theta energy: -205.027 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -2388.524193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.524193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.730420 (E_RNA) where: Base-Base interactions energy: -1696.971 where: short stacking energy: -712.699 Base-Backbone interact. energy: -4.144 local terms energy: -694.615674 where: bonds (distance) C4'-P energy: -107.516 bonds (distance) P-C4' energy: -132.299 flat angles C4'-P-C4' energy: -149.501 flat angles P-C4'-P energy: -90.847 tors. eta vs tors. theta energy: -214.452 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -2263.454772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.454772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.885196 (E_RNA) where: Base-Base interactions energy: -1627.663 where: short stacking energy: -662.752 Base-Backbone interact. energy: -2.830 local terms energy: -645.392674 where: bonds (distance) C4'-P energy: -106.437 bonds (distance) P-C4' energy: -101.725 flat angles C4'-P-C4' energy: -151.234 flat angles P-C4'-P energy: -95.249 tors. eta vs tors. theta energy: -190.748 Dist. restrs. and SS energy: 12.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -2174.173400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.173400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.286903 (E_RNA) where: Base-Base interactions energy: -1557.963 where: short stacking energy: -660.220 Base-Backbone interact. energy: -1.562 local terms energy: -626.761875 where: bonds (distance) C4'-P energy: -109.282 bonds (distance) P-C4' energy: -106.134 flat angles C4'-P-C4' energy: -139.501 flat angles P-C4'-P energy: -89.423 tors. eta vs tors. theta energy: -182.422 Dist. restrs. and SS energy: 12.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -2051.891717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.891717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.765408 (E_RNA) where: Base-Base interactions energy: -1461.478 where: short stacking energy: -610.182 Base-Backbone interact. energy: -0.152 local terms energy: -610.135188 where: bonds (distance) C4'-P energy: -108.598 bonds (distance) P-C4' energy: -121.745 flat angles C4'-P-C4' energy: -120.154 flat angles P-C4'-P energy: -83.980 tors. eta vs tors. theta energy: -175.659 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: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2782.442073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.442073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.166443 (E_RNA) where: Base-Base interactions energy: -2004.143 where: short stacking energy: -838.815 Base-Backbone interact. energy: -2.946 local terms energy: -778.077186 where: bonds (distance) C4'-P energy: -122.086 bonds (distance) P-C4' energy: -148.366 flat angles C4'-P-C4' energy: -157.154 flat angles P-C4'-P energy: -107.612 tors. eta vs tors. theta energy: -242.859 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2753.493695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.493695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.115946 (E_RNA) where: Base-Base interactions energy: -1969.739 where: short stacking energy: -811.862 Base-Backbone interact. energy: -3.131 local terms energy: -783.245698 where: bonds (distance) C4'-P energy: -137.246 bonds (distance) P-C4' energy: -126.388 flat angles C4'-P-C4' energy: -166.563 flat angles P-C4'-P energy: -113.880 tors. eta vs tors. theta energy: -239.169 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2635.409850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.409850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.321447 (E_RNA) where: Base-Base interactions energy: -1886.908 where: short stacking energy: -792.602 Base-Backbone interact. energy: -0.818 local terms energy: -756.595295 where: bonds (distance) C4'-P energy: -138.076 bonds (distance) P-C4' energy: -132.547 flat angles C4'-P-C4' energy: -164.165 flat angles P-C4'-P energy: -102.545 tors. eta vs tors. theta energy: -219.263 Dist. restrs. and SS energy: 8.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2566.993935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.993935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.385666 (E_RNA) where: Base-Base interactions energy: -1843.165 where: short stacking energy: -793.723 Base-Backbone interact. energy: 1.528 local terms energy: -732.749361 where: bonds (distance) C4'-P energy: -116.951 bonds (distance) P-C4' energy: -113.277 flat angles C4'-P-C4' energy: -159.836 flat angles P-C4'-P energy: -107.986 tors. eta vs tors. theta energy: -234.700 Dist. restrs. and SS energy: 7.392 (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: 275 Temperature: 1.100000 Total energy: -2547.978305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.978305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.947790 (E_RNA) where: Base-Base interactions energy: -1837.523 where: short stacking energy: -757.032 Base-Backbone interact. energy: -1.489 local terms energy: -714.935926 where: bonds (distance) C4'-P energy: -130.926 bonds (distance) P-C4' energy: -110.166 flat angles C4'-P-C4' energy: -152.289 flat angles P-C4'-P energy: -96.101 tors. eta vs tors. theta energy: -225.455 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -2514.594682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.594682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.204918 (E_RNA) where: Base-Base interactions energy: -1823.328 where: short stacking energy: -737.553 Base-Backbone interact. energy: -4.175 local terms energy: -688.701323 where: bonds (distance) C4'-P energy: -118.969 bonds (distance) P-C4' energy: -128.663 flat angles C4'-P-C4' energy: -146.652 flat angles P-C4'-P energy: -90.527 tors. eta vs tors. theta energy: -203.891 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -2360.198888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.198888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.174702 (E_RNA) where: Base-Base interactions energy: -1677.039 where: short stacking energy: -682.638 Base-Backbone interact. energy: -1.923 local terms energy: -685.212781 where: bonds (distance) C4'-P energy: -105.644 bonds (distance) P-C4' energy: -113.224 flat angles C4'-P-C4' energy: -155.090 flat angles P-C4'-P energy: -112.053 tors. eta vs tors. theta energy: -199.202 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -2277.779232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.779232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.593055 (E_RNA) where: Base-Base interactions energy: -1638.711 where: short stacking energy: -673.893 Base-Backbone interact. energy: -3.244 local terms energy: -649.638716 where: bonds (distance) C4'-P energy: -108.135 bonds (distance) P-C4' energy: -120.866 flat angles C4'-P-C4' energy: -153.917 flat angles P-C4'-P energy: -87.922 tors. eta vs tors. theta energy: -178.798 Dist. restrs. and SS energy: 13.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -2159.708004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.708004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.928412 (E_RNA) where: Base-Base interactions energy: -1565.561 where: short stacking energy: -626.496 Base-Backbone interact. energy: -2.094 local terms energy: -610.273022 where: bonds (distance) C4'-P energy: -100.235 bonds (distance) P-C4' energy: -111.598 flat angles C4'-P-C4' energy: -139.436 flat angles P-C4'-P energy: -84.005 tors. eta vs tors. theta energy: -174.999 Dist. restrs. and SS energy: 18.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -2105.969371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.969371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.746235 (E_RNA) where: Base-Base interactions energy: -1522.616 where: short stacking energy: -630.865 Base-Backbone interact. energy: -2.578 local terms energy: -596.552691 where: bonds (distance) C4'-P energy: -83.752 bonds (distance) P-C4' energy: -123.375 flat angles C4'-P-C4' energy: -134.284 flat angles P-C4'-P energy: -61.809 tors. eta vs tors. theta energy: -193.333 Dist. restrs. and SS energy: 15.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2789.813652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.813652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.727693 (E_RNA) where: Base-Base interactions energy: -1991.858 where: short stacking energy: -835.499 Base-Backbone interact. energy: -1.520 local terms energy: -799.349493 where: bonds (distance) C4'-P energy: -133.976 bonds (distance) P-C4' energy: -141.564 flat angles C4'-P-C4' energy: -170.266 flat angles P-C4'-P energy: -109.885 tors. eta vs tors. theta energy: -243.658 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2753.088891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.088891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.191239 (E_RNA) where: Base-Base interactions energy: -1973.535 where: short stacking energy: -822.038 Base-Backbone interact. energy: -0.936 local terms energy: -780.720886 where: bonds (distance) C4'-P energy: -133.251 bonds (distance) P-C4' energy: -139.584 flat angles C4'-P-C4' energy: -165.603 flat angles P-C4'-P energy: -113.947 tors. eta vs tors. theta energy: -228.336 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2646.804373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.804373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.580950 (E_RNA) where: Base-Base interactions energy: -1876.976 where: short stacking energy: -778.356 Base-Backbone interact. energy: -1.233 local terms energy: -776.372677 where: bonds (distance) C4'-P energy: -137.853 bonds (distance) P-C4' energy: -132.117 flat angles C4'-P-C4' energy: -162.436 flat angles P-C4'-P energy: -117.924 tors. eta vs tors. theta energy: -226.042 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2593.677433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.677433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.072862 (E_RNA) where: Base-Base interactions energy: -1828.334 where: short stacking energy: -767.761 Base-Backbone interact. energy: -1.841 local terms energy: -771.898359 where: bonds (distance) C4'-P energy: -136.212 bonds (distance) P-C4' energy: -150.726 flat angles C4'-P-C4' energy: -155.942 flat angles P-C4'-P energy: -99.440 tors. eta vs tors. theta energy: -229.579 Dist. restrs. and SS energy: 8.395 (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: 276 Temperature: 1.100000 Total energy: -2554.879617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.879617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.280683 (E_RNA) where: Base-Base interactions energy: -1821.163 where: short stacking energy: -766.725 Base-Backbone interact. energy: -1.784 local terms energy: -736.333397 where: bonds (distance) C4'-P energy: -123.154 bonds (distance) P-C4' energy: -114.999 flat angles C4'-P-C4' energy: -162.117 flat angles P-C4'-P energy: -107.207 tors. eta vs tors. theta energy: -228.857 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -2544.393843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.393843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.212097 (E_RNA) where: Base-Base interactions energy: -1826.684 where: short stacking energy: -753.260 Base-Backbone interact. energy: -1.577 local terms energy: -719.950927 where: bonds (distance) C4'-P energy: -122.909 bonds (distance) P-C4' energy: -146.162 flat angles C4'-P-C4' energy: -151.560 flat angles P-C4'-P energy: -82.697 tors. eta vs tors. theta energy: -216.623 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: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -2336.338413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.338413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.334703 (E_RNA) where: Base-Base interactions energy: -1681.910 where: short stacking energy: -688.579 Base-Backbone interact. energy: -0.346 local terms energy: -665.078618 where: bonds (distance) C4'-P energy: -132.910 bonds (distance) P-C4' energy: -109.633 flat angles C4'-P-C4' energy: -139.627 flat angles P-C4'-P energy: -86.286 tors. eta vs tors. theta energy: -196.623 Dist. restrs. and SS energy: 10.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -2331.507287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.507287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.460178 (E_RNA) where: Base-Base interactions energy: -1664.240 where: short stacking energy: -672.550 Base-Backbone interact. energy: -1.127 local terms energy: -673.093559 where: bonds (distance) C4'-P energy: -112.038 bonds (distance) P-C4' energy: -129.449 flat angles C4'-P-C4' energy: -137.283 flat angles P-C4'-P energy: -91.970 tors. eta vs tors. theta energy: -202.354 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -2130.265334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.265334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.244382 (E_RNA) where: Base-Base interactions energy: -1529.752 where: short stacking energy: -626.291 Base-Backbone interact. energy: 0.492 local terms energy: -615.984142 where: bonds (distance) C4'-P energy: -106.731 bonds (distance) P-C4' energy: -130.764 flat angles C4'-P-C4' energy: -137.850 flat angles P-C4'-P energy: -65.693 tors. eta vs tors. theta energy: -174.947 Dist. restrs. and SS energy: 14.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -2061.917560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.917560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.187341 (E_RNA) where: Base-Base interactions energy: -1471.805 where: short stacking energy: -597.873 Base-Backbone interact. energy: -3.984 local terms energy: -601.398890 where: bonds (distance) C4'-P energy: -103.521 bonds (distance) P-C4' energy: -104.830 flat angles C4'-P-C4' energy: -137.110 flat angles P-C4'-P energy: -76.463 tors. eta vs tors. theta energy: -179.476 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: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2774.066181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.066181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.495920 (E_RNA) where: Base-Base interactions energy: -2003.152 where: short stacking energy: -854.082 Base-Backbone interact. energy: -1.461 local terms energy: -771.882094 where: bonds (distance) C4'-P energy: -134.019 bonds (distance) P-C4' energy: -129.562 flat angles C4'-P-C4' energy: -163.875 flat angles P-C4'-P energy: -105.164 tors. eta vs tors. theta energy: -239.262 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2763.861161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.861161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.007984 (E_RNA) where: Base-Base interactions energy: -1961.869 where: short stacking energy: -835.442 Base-Backbone interact. energy: -1.747 local terms energy: -803.391911 where: bonds (distance) C4'-P energy: -137.829 bonds (distance) P-C4' energy: -140.499 flat angles C4'-P-C4' energy: -168.204 flat angles P-C4'-P energy: -113.653 tors. eta vs tors. theta energy: -243.206 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: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2631.758748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.758748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.306918 (E_RNA) where: Base-Base interactions energy: -1915.819 where: short stacking energy: -789.453 Base-Backbone interact. energy: -1.279 local terms energy: -725.208833 where: bonds (distance) C4'-P energy: -118.807 bonds (distance) P-C4' energy: -125.171 flat angles C4'-P-C4' energy: -152.197 flat angles P-C4'-P energy: -98.256 tors. eta vs tors. theta energy: -230.778 Dist. restrs. and SS energy: 10.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2584.202749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.202749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.225671 (E_RNA) where: Base-Base interactions energy: -1853.040 where: short stacking energy: -813.827 Base-Backbone interact. energy: -2.188 local terms energy: -737.997332 where: bonds (distance) C4'-P energy: -129.428 bonds (distance) P-C4' energy: -101.170 flat angles C4'-P-C4' energy: -162.465 flat angles P-C4'-P energy: -108.440 tors. eta vs tors. theta energy: -236.494 Dist. restrs. and SS energy: 9.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -2548.999223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.999223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.025498 (E_RNA) where: Base-Base interactions energy: -1812.440 where: short stacking energy: -739.387 Base-Backbone interact. energy: -3.399 local terms energy: -739.186466 where: bonds (distance) C4'-P energy: -132.637 bonds (distance) P-C4' energy: -120.891 flat angles C4'-P-C4' energy: -163.322 flat angles P-C4'-P energy: -98.671 tors. eta vs tors. theta energy: -223.665 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -2465.087438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.087438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.404380 (E_RNA) where: Base-Base interactions energy: -1773.786 where: short stacking energy: -732.677 Base-Backbone interact. energy: 2.655 local terms energy: -698.273485 where: bonds (distance) C4'-P energy: -112.565 bonds (distance) P-C4' energy: -120.302 flat angles C4'-P-C4' energy: -148.832 flat angles P-C4'-P energy: -107.745 tors. eta vs tors. theta energy: -208.829 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -2350.736825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.736825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.907946 (E_RNA) where: Base-Base interactions energy: -1669.989 where: short stacking energy: -671.991 Base-Backbone interact. energy: 0.378 local terms energy: -689.296871 where: bonds (distance) C4'-P energy: -119.356 bonds (distance) P-C4' energy: -128.217 flat angles C4'-P-C4' energy: -137.029 flat angles P-C4'-P energy: -89.582 tors. eta vs tors. theta energy: -215.113 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -2289.852651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.852651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.391949 (E_RNA) where: Base-Base interactions energy: -1648.811 where: short stacking energy: -680.002 Base-Backbone interact. energy: 4.752 local terms energy: -652.332677 where: bonds (distance) C4'-P energy: -128.929 bonds (distance) P-C4' energy: -120.711 flat angles C4'-P-C4' energy: -127.699 flat angles P-C4'-P energy: -80.449 tors. eta vs tors. theta energy: -194.545 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -2158.273462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.273462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.341219 (E_RNA) where: Base-Base interactions energy: -1564.210 where: short stacking energy: -628.198 Base-Backbone interact. energy: -2.749 local terms energy: -611.382300 where: bonds (distance) C4'-P energy: -93.827 bonds (distance) P-C4' energy: -126.604 flat angles C4'-P-C4' energy: -143.939 flat angles P-C4'-P energy: -69.118 tors. eta vs tors. theta energy: -177.894 Dist. restrs. and SS energy: 20.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -2069.807210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.807210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.871911 (E_RNA) where: Base-Base interactions energy: -1504.337 where: short stacking energy: -642.831 Base-Backbone interact. energy: -1.587 local terms energy: -582.947945 where: bonds (distance) C4'-P energy: -78.946 bonds (distance) P-C4' energy: -107.458 flat angles C4'-P-C4' energy: -138.042 flat angles P-C4'-P energy: -79.072 tors. eta vs tors. theta energy: -179.430 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: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2803.656030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.656030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.051625 (E_RNA) where: Base-Base interactions energy: -1985.692 where: short stacking energy: -845.087 Base-Backbone interact. energy: -2.944 local terms energy: -818.414992 where: bonds (distance) C4'-P energy: -156.444 bonds (distance) P-C4' energy: -146.539 flat angles C4'-P-C4' energy: -160.886 flat angles P-C4'-P energy: -102.479 tors. eta vs tors. theta energy: -252.067 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2756.426813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.426813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.434384 (E_RNA) where: Base-Base interactions energy: -1955.946 where: short stacking energy: -840.897 Base-Backbone interact. energy: 2.409 local terms energy: -807.896984 where: bonds (distance) C4'-P energy: -151.217 bonds (distance) P-C4' energy: -139.995 flat angles C4'-P-C4' energy: -172.941 flat angles P-C4'-P energy: -100.174 tors. eta vs tors. theta energy: -243.570 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: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2639.459738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.459738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.401130 (E_RNA) where: Base-Base interactions energy: -1905.294 where: short stacking energy: -796.477 Base-Backbone interact. energy: 0.285 local terms energy: -742.391709 where: bonds (distance) C4'-P energy: -120.682 bonds (distance) P-C4' energy: -132.118 flat angles C4'-P-C4' energy: -165.040 flat angles P-C4'-P energy: -95.480 tors. eta vs tors. theta energy: -229.072 Dist. restrs. and SS energy: 7.941 (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: 278 Temperature: 1.050000 Total energy: -2601.511169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.511169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.249623 (E_RNA) where: Base-Base interactions energy: -1858.024 where: short stacking energy: -772.979 Base-Backbone interact. energy: 0.002 local terms energy: -757.227418 where: bonds (distance) C4'-P energy: -131.261 bonds (distance) P-C4' energy: -121.426 flat angles C4'-P-C4' energy: -159.408 flat angles P-C4'-P energy: -112.858 tors. eta vs tors. theta energy: -232.275 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: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2524.796150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.796150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.618746 (E_RNA) where: Base-Base interactions energy: -1801.759 where: short stacking energy: -740.713 Base-Backbone interact. energy: -1.659 local terms energy: -730.200927 where: bonds (distance) C4'-P energy: -134.400 bonds (distance) P-C4' energy: -133.071 flat angles C4'-P-C4' energy: -145.162 flat angles P-C4'-P energy: -97.429 tors. eta vs tors. theta energy: -220.139 Dist. restrs. and SS energy: 8.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -2479.240524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.240524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.637224 (E_RNA) where: Base-Base interactions energy: -1755.225 where: short stacking energy: -710.572 Base-Backbone interact. energy: -1.166 local terms energy: -726.245826 where: bonds (distance) C4'-P energy: -130.585 bonds (distance) P-C4' energy: -126.362 flat angles C4'-P-C4' energy: -153.980 flat angles P-C4'-P energy: -98.130 tors. eta vs tors. theta energy: -217.190 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -2389.438287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.438287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.264714 (E_RNA) where: Base-Base interactions energy: -1713.766 where: short stacking energy: -708.299 Base-Backbone interact. energy: -1.079 local terms energy: -690.420133 where: bonds (distance) C4'-P energy: -114.506 bonds (distance) P-C4' energy: -133.831 flat angles C4'-P-C4' energy: -136.898 flat angles P-C4'-P energy: -86.953 tors. eta vs tors. theta energy: -218.232 Dist. restrs. and SS energy: 15.826 (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: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -2324.357201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.357201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.179757 (E_RNA) where: Base-Base interactions energy: -1693.319 where: short stacking energy: -680.677 Base-Backbone interact. energy: 0.179 local terms energy: -638.039582 where: bonds (distance) C4'-P energy: -108.951 bonds (distance) P-C4' energy: -107.526 flat angles C4'-P-C4' energy: -135.800 flat angles P-C4'-P energy: -97.417 tors. eta vs tors. theta energy: -188.346 Dist. restrs. and SS energy: 6.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -2200.146357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.146357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.756352 (E_RNA) where: Base-Base interactions energy: -1589.494 where: short stacking energy: -668.272 Base-Backbone interact. energy: -2.649 local terms energy: -626.613720 where: bonds (distance) C4'-P energy: -124.235 bonds (distance) P-C4' energy: -100.180 flat angles C4'-P-C4' energy: -138.429 flat angles P-C4'-P energy: -68.576 tors. eta vs tors. theta energy: -195.194 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: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -2043.349837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.349837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.984621 (E_RNA) where: Base-Base interactions energy: -1454.588 where: short stacking energy: -595.714 Base-Backbone interact. energy: -2.457 local terms energy: -607.939173 where: bonds (distance) C4'-P energy: -117.257 bonds (distance) P-C4' energy: -120.768 flat angles C4'-P-C4' energy: -98.427 flat angles P-C4'-P energy: -97.682 tors. eta vs tors. theta energy: -173.805 Dist. restrs. and SS energy: 21.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2789.338164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.338164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.634596 (E_RNA) where: Base-Base interactions energy: -1961.007 where: short stacking energy: -836.693 Base-Backbone interact. energy: -3.636 local terms energy: -827.991742 where: bonds (distance) C4'-P energy: -148.538 bonds (distance) P-C4' energy: -127.513 flat angles C4'-P-C4' energy: -179.238 flat angles P-C4'-P energy: -125.179 tors. eta vs tors. theta energy: -247.523 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2703.734007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.734007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.125922 (E_RNA) where: Base-Base interactions energy: -1943.522 where: short stacking energy: -826.150 Base-Backbone interact. energy: -3.802 local terms energy: -758.802532 where: bonds (distance) C4'-P energy: -121.093 bonds (distance) P-C4' energy: -124.456 flat angles C4'-P-C4' energy: -165.349 flat angles P-C4'-P energy: -107.051 tors. eta vs tors. theta energy: -240.853 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2653.475815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.475815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.411595 (E_RNA) where: Base-Base interactions energy: -1908.888 where: short stacking energy: -795.841 Base-Backbone interact. energy: -3.819 local terms energy: -747.705458 where: bonds (distance) C4'-P energy: -139.434 bonds (distance) P-C4' energy: -139.833 flat angles C4'-P-C4' energy: -149.432 flat angles P-C4'-P energy: -99.663 tors. eta vs tors. theta energy: -219.344 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2612.427815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.427815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.244003 (E_RNA) where: Base-Base interactions energy: -1857.601 where: short stacking energy: -786.539 Base-Backbone interact. energy: -1.816 local terms energy: -762.827037 where: bonds (distance) C4'-P energy: -129.772 bonds (distance) P-C4' energy: -127.243 flat angles C4'-P-C4' energy: -164.025 flat angles P-C4'-P energy: -107.944 tors. eta vs tors. theta energy: -233.842 Dist. restrs. and SS energy: 9.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -2509.411133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.411133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.130204 (E_RNA) where: Base-Base interactions energy: -1798.747 where: short stacking energy: -752.428 Base-Backbone interact. energy: -0.303 local terms energy: -715.079850 where: bonds (distance) C4'-P energy: -123.523 bonds (distance) P-C4' energy: -110.484 flat angles C4'-P-C4' energy: -160.655 flat angles P-C4'-P energy: -100.182 tors. eta vs tors. theta energy: -220.235 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -2485.480546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.480546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.597773 (E_RNA) where: Base-Base interactions energy: -1795.085 where: short stacking energy: -728.209 Base-Backbone interact. energy: -2.035 local terms energy: -691.477847 where: bonds (distance) C4'-P energy: -113.078 bonds (distance) P-C4' energy: -128.523 flat angles C4'-P-C4' energy: -152.234 flat angles P-C4'-P energy: -89.404 tors. eta vs tors. theta energy: -208.239 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -2336.053966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.053966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.196791 (E_RNA) where: Base-Base interactions energy: -1684.734 where: short stacking energy: -713.511 Base-Backbone interact. energy: -1.940 local terms energy: -659.523369 where: bonds (distance) C4'-P energy: -96.560 bonds (distance) P-C4' energy: -122.602 flat angles C4'-P-C4' energy: -148.572 flat angles P-C4'-P energy: -75.679 tors. eta vs tors. theta energy: -216.110 Dist. restrs. and SS energy: 10.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -2224.923339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.923339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.521543 (E_RNA) where: Base-Base interactions energy: -1625.644 where: short stacking energy: -654.949 Base-Backbone interact. energy: 4.541 local terms energy: -615.417940 where: bonds (distance) C4'-P energy: -106.794 bonds (distance) P-C4' energy: -113.823 flat angles C4'-P-C4' energy: -143.661 flat angles P-C4'-P energy: -71.922 tors. eta vs tors. theta energy: -179.217 Dist. restrs. and SS energy: 11.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -2250.927960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.927960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.088264 (E_RNA) where: Base-Base interactions energy: -1639.641 where: short stacking energy: -677.954 Base-Backbone interact. energy: -1.192 local terms energy: -616.255610 where: bonds (distance) C4'-P energy: -93.663 bonds (distance) P-C4' energy: -105.564 flat angles C4'-P-C4' energy: -141.569 flat angles P-C4'-P energy: -81.756 tors. eta vs tors. theta energy: -193.704 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -2078.767675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.767675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.256565 (E_RNA) where: Base-Base interactions energy: -1440.810 where: short stacking energy: -602.358 Base-Backbone interact. energy: 1.679 local terms energy: -656.126108 where: bonds (distance) C4'-P energy: -113.697 bonds (distance) P-C4' energy: -122.594 flat angles C4'-P-C4' energy: -149.316 flat angles P-C4'-P energy: -88.666 tors. eta vs tors. theta energy: -181.854 Dist. restrs. and SS energy: 16.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2806.147813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.147813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.970743 (E_RNA) where: Base-Base interactions energy: -1987.086 where: short stacking energy: -830.115 Base-Backbone interact. energy: -2.458 local terms energy: -820.426787 where: bonds (distance) C4'-P energy: -137.692 bonds (distance) P-C4' energy: -148.121 flat angles C4'-P-C4' energy: -169.390 flat angles P-C4'-P energy: -122.382 tors. eta vs tors. theta energy: -242.842 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2744.200684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.200684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.889184 (E_RNA) where: Base-Base interactions energy: -1945.811 where: short stacking energy: -832.964 Base-Backbone interact. energy: -3.216 local terms energy: -798.862141 where: bonds (distance) C4'-P energy: -129.557 bonds (distance) P-C4' energy: -148.264 flat angles C4'-P-C4' energy: -166.486 flat angles P-C4'-P energy: -111.863 tors. eta vs tors. theta energy: -242.692 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2653.605403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.605403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.583783 (E_RNA) where: Base-Base interactions energy: -1890.758 where: short stacking energy: -797.063 Base-Backbone interact. energy: -0.348 local terms energy: -771.477698 where: bonds (distance) C4'-P energy: -135.594 bonds (distance) P-C4' energy: -130.790 flat angles C4'-P-C4' energy: -161.599 flat angles P-C4'-P energy: -117.980 tors. eta vs tors. theta energy: -225.515 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2617.565840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.565840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.116202 (E_RNA) where: Base-Base interactions energy: -1885.082 where: short stacking energy: -786.726 Base-Backbone interact. energy: -3.224 local terms energy: -738.811124 where: bonds (distance) C4'-P energy: -107.933 bonds (distance) P-C4' energy: -137.381 flat angles C4'-P-C4' energy: -161.393 flat angles P-C4'-P energy: -103.822 tors. eta vs tors. theta energy: -228.283 Dist. restrs. and SS energy: 9.550 (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: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2495.892431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.892431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.698831 (E_RNA) where: Base-Base interactions energy: -1782.043 where: short stacking energy: -723.448 Base-Backbone interact. energy: 0.047 local terms energy: -717.703044 where: bonds (distance) C4'-P energy: -110.882 bonds (distance) P-C4' energy: -140.082 flat angles C4'-P-C4' energy: -146.193 flat angles P-C4'-P energy: -102.425 tors. eta vs tors. theta energy: -218.122 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -2466.839831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.839831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.295562 (E_RNA) where: Base-Base interactions energy: -1786.685 where: short stacking energy: -736.630 Base-Backbone interact. energy: -1.825 local terms energy: -680.785627 where: bonds (distance) C4'-P energy: -133.846 bonds (distance) P-C4' energy: -111.233 flat angles C4'-P-C4' energy: -127.497 flat angles P-C4'-P energy: -106.060 tors. eta vs tors. theta energy: -202.149 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -2357.035478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.035478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.273358 (E_RNA) where: Base-Base interactions energy: -1717.822 where: short stacking energy: -706.510 Base-Backbone interact. energy: -1.791 local terms energy: -652.660105 where: bonds (distance) C4'-P energy: -110.564 bonds (distance) P-C4' energy: -113.925 flat angles C4'-P-C4' energy: -130.896 flat angles P-C4'-P energy: -85.342 tors. eta vs tors. theta energy: -211.934 Dist. restrs. and SS energy: 15.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -2259.208042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.208042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.800095 (E_RNA) where: Base-Base interactions energy: -1669.083 where: short stacking energy: -686.036 Base-Backbone interact. energy: -2.189 local terms energy: -608.528160 where: bonds (distance) C4'-P energy: -111.773 bonds (distance) P-C4' energy: -103.332 flat angles C4'-P-C4' energy: -132.489 flat angles P-C4'-P energy: -77.259 tors. eta vs tors. theta energy: -183.675 Dist. restrs. and SS energy: 20.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -2265.553056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.553056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.862875 (E_RNA) where: Base-Base interactions energy: -1602.563 where: short stacking energy: -642.497 Base-Backbone interact. energy: -0.705 local terms energy: -666.595496 where: bonds (distance) C4'-P energy: -115.456 bonds (distance) P-C4' energy: -113.982 flat angles C4'-P-C4' energy: -144.418 flat angles P-C4'-P energy: -98.606 tors. eta vs tors. theta energy: -194.134 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -2028.369979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.369979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.994946 (E_RNA) where: Base-Base interactions energy: -1479.492 where: short stacking energy: -629.559 Base-Backbone interact. energy: 3.949 local terms energy: -567.451618 where: bonds (distance) C4'-P energy: -90.722 bonds (distance) P-C4' energy: -96.632 flat angles C4'-P-C4' energy: -115.917 flat angles P-C4'-P energy: -87.046 tors. eta vs tors. theta energy: -177.134 Dist. restrs. and SS energy: 14.625 (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: 281 Temperature: 0.900000 Total energy: -2813.461387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.461387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.597887 (E_RNA) where: Base-Base interactions energy: -2004.225 where: short stacking energy: -863.194 Base-Backbone interact. energy: -2.887 local terms energy: -809.485159 where: bonds (distance) C4'-P energy: -142.767 bonds (distance) P-C4' energy: -144.475 flat angles C4'-P-C4' energy: -171.122 flat angles P-C4'-P energy: -100.747 tors. eta vs tors. theta energy: -250.375 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2695.682961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.682961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.723261 (E_RNA) where: Base-Base interactions energy: -1923.646 where: short stacking energy: -801.852 Base-Backbone interact. energy: -5.762 local terms energy: -773.314528 where: bonds (distance) C4'-P energy: -141.668 bonds (distance) P-C4' energy: -146.096 flat angles C4'-P-C4' energy: -157.918 flat angles P-C4'-P energy: -108.475 tors. eta vs tors. theta energy: -219.157 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2659.026859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.026859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.260172 (E_RNA) where: Base-Base interactions energy: -1889.919 where: short stacking energy: -793.538 Base-Backbone interact. energy: -2.208 local terms energy: -770.133205 where: bonds (distance) C4'-P energy: -115.375 bonds (distance) P-C4' energy: -148.630 flat angles C4'-P-C4' energy: -164.990 flat angles P-C4'-P energy: -103.051 tors. eta vs tors. theta energy: -238.087 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2610.050458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.050458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.918266 (E_RNA) where: Base-Base interactions energy: -1861.957 where: short stacking energy: -798.323 Base-Backbone interact. energy: -2.229 local terms energy: -753.732578 where: bonds (distance) C4'-P energy: -124.410 bonds (distance) P-C4' energy: -121.130 flat angles C4'-P-C4' energy: -170.581 flat angles P-C4'-P energy: -102.000 tors. eta vs tors. theta energy: -235.610 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: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2539.992234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.992234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.297610 (E_RNA) where: Base-Base interactions energy: -1841.942 where: short stacking energy: -739.854 Base-Backbone interact. energy: -1.675 local terms energy: -700.680977 where: bonds (distance) C4'-P energy: -99.936 bonds (distance) P-C4' energy: -133.783 flat angles C4'-P-C4' energy: -157.527 flat angles P-C4'-P energy: -99.812 tors. eta vs tors. theta energy: -209.622 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -2491.858148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.858148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.375803 (E_RNA) where: Base-Base interactions energy: -1773.833 where: short stacking energy: -716.622 Base-Backbone interact. energy: -1.657 local terms energy: -718.885648 where: bonds (distance) C4'-P energy: -124.314 bonds (distance) P-C4' energy: -121.610 flat angles C4'-P-C4' energy: -157.983 flat angles P-C4'-P energy: -99.010 tors. eta vs tors. theta energy: -215.968 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -2383.704026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.704026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.238347 (E_RNA) where: Base-Base interactions energy: -1710.660 where: short stacking energy: -720.834 Base-Backbone interact. energy: -0.916 local terms energy: -680.662081 where: bonds (distance) C4'-P energy: -112.281 bonds (distance) P-C4' energy: -112.023 flat angles C4'-P-C4' energy: -144.778 flat angles P-C4'-P energy: -100.645 tors. eta vs tors. theta energy: -210.936 Dist. restrs. and SS energy: 8.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -2271.949485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.949485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.327867 (E_RNA) where: Base-Base interactions energy: -1621.298 where: short stacking energy: -654.930 Base-Backbone interact. energy: -1.664 local terms energy: -665.365915 where: bonds (distance) C4'-P energy: -132.206 bonds (distance) P-C4' energy: -113.833 flat angles C4'-P-C4' energy: -142.540 flat angles P-C4'-P energy: -97.758 tors. eta vs tors. theta energy: -179.030 Dist. restrs. and SS energy: 16.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -2237.306985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.306985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.434778 (E_RNA) where: Base-Base interactions energy: -1606.981 where: short stacking energy: -642.322 Base-Backbone interact. energy: 3.361 local terms energy: -638.814660 where: bonds (distance) C4'-P energy: -122.817 bonds (distance) P-C4' energy: -103.189 flat angles C4'-P-C4' energy: -137.690 flat angles P-C4'-P energy: -91.866 tors. eta vs tors. theta energy: -183.252 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -2059.642269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.642269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.159938 (E_RNA) where: Base-Base interactions energy: -1490.367 where: short stacking energy: -594.103 Base-Backbone interact. energy: 2.071 local terms energy: -592.863844 where: bonds (distance) C4'-P energy: -91.232 bonds (distance) P-C4' energy: -124.877 flat angles C4'-P-C4' energy: -137.649 flat angles P-C4'-P energy: -79.537 tors. eta vs tors. theta energy: -159.568 Dist. restrs. and SS energy: 21.518 (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: 282 Temperature: 0.900000 Total energy: -2801.910604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.910604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.709712 (E_RNA) where: Base-Base interactions energy: -1987.710 where: short stacking energy: -836.063 Base-Backbone interact. energy: -0.881 local terms energy: -816.118863 where: bonds (distance) C4'-P energy: -139.538 bonds (distance) P-C4' energy: -148.931 flat angles C4'-P-C4' energy: -159.897 flat angles P-C4'-P energy: -118.554 tors. eta vs tors. theta energy: -249.198 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2713.405768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.405768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.172325 (E_RNA) where: Base-Base interactions energy: -1953.295 where: short stacking energy: -817.018 Base-Backbone interact. energy: -0.971 local terms energy: -768.906021 where: bonds (distance) C4'-P energy: -134.729 bonds (distance) P-C4' energy: -134.973 flat angles C4'-P-C4' energy: -159.604 flat angles P-C4'-P energy: -106.789 tors. eta vs tors. theta energy: -232.811 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2750.058630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.058630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.201408 (E_RNA) where: Base-Base interactions energy: -1955.883 where: short stacking energy: -802.411 Base-Backbone interact. energy: -4.820 local terms energy: -791.497892 where: bonds (distance) C4'-P energy: -139.866 bonds (distance) P-C4' energy: -143.458 flat angles C4'-P-C4' energy: -155.585 flat angles P-C4'-P energy: -117.266 tors. eta vs tors. theta energy: -235.322 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2614.950743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.950743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.423082 (E_RNA) where: Base-Base interactions energy: -1839.670 where: short stacking energy: -783.726 Base-Backbone interact. energy: -2.833 local terms energy: -780.919878 where: bonds (distance) C4'-P energy: -131.994 bonds (distance) P-C4' energy: -132.895 flat angles C4'-P-C4' energy: -163.214 flat angles P-C4'-P energy: -113.992 tors. eta vs tors. theta energy: -238.825 Dist. restrs. and SS energy: 8.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2553.832742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.832742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.748448 (E_RNA) where: Base-Base interactions energy: -1813.672 where: short stacking energy: -783.582 Base-Backbone interact. energy: -1.810 local terms energy: -743.267082 where: bonds (distance) C4'-P energy: -125.768 bonds (distance) P-C4' energy: -135.226 flat angles C4'-P-C4' energy: -151.856 flat angles P-C4'-P energy: -105.342 tors. eta vs tors. theta energy: -225.075 Dist. restrs. and SS energy: 4.916 (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: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -2440.130629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.130629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.651605 (E_RNA) where: Base-Base interactions energy: -1757.284 where: short stacking energy: -739.229 Base-Backbone interact. energy: -2.091 local terms energy: -683.276690 where: bonds (distance) C4'-P energy: -118.557 bonds (distance) P-C4' energy: -115.567 flat angles C4'-P-C4' energy: -142.776 flat angles P-C4'-P energy: -90.848 tors. eta vs tors. theta energy: -215.528 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -2400.352295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.352295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.461898 (E_RNA) where: Base-Base interactions energy: -1696.500 where: short stacking energy: -728.345 Base-Backbone interact. energy: -3.856 local terms energy: -709.106572 where: bonds (distance) C4'-P energy: -113.860 bonds (distance) P-C4' energy: -134.715 flat angles C4'-P-C4' energy: -144.876 flat angles P-C4'-P energy: -92.598 tors. eta vs tors. theta energy: -223.057 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -2262.143001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.143001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.029295 (E_RNA) where: Base-Base interactions energy: -1608.218 where: short stacking energy: -663.500 Base-Backbone interact. energy: -0.927 local terms energy: -663.883739 where: bonds (distance) C4'-P energy: -113.251 bonds (distance) P-C4' energy: -124.540 flat angles C4'-P-C4' energy: -145.180 flat angles P-C4'-P energy: -84.393 tors. eta vs tors. theta energy: -196.521 Dist. restrs. and SS energy: 10.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -2243.809389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.809389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.508853 (E_RNA) where: Base-Base interactions energy: -1610.006 where: short stacking energy: -653.863 Base-Backbone interact. energy: -1.436 local terms energy: -641.066421 where: bonds (distance) C4'-P energy: -112.131 bonds (distance) P-C4' energy: -121.668 flat angles C4'-P-C4' energy: -134.145 flat angles P-C4'-P energy: -89.396 tors. eta vs tors. theta energy: -183.727 Dist. restrs. and SS energy: 8.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -2102.017063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.017063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.287558 (E_RNA) where: Base-Base interactions energy: -1512.163 where: short stacking energy: -626.617 Base-Backbone interact. energy: -2.090 local terms energy: -605.034072 where: bonds (distance) C4'-P energy: -105.296 bonds (distance) P-C4' energy: -99.316 flat angles C4'-P-C4' energy: -128.815 flat angles P-C4'-P energy: -81.275 tors. eta vs tors. theta energy: -190.331 Dist. restrs. and SS energy: 17.270 (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: 283 Temperature: 0.900000 Total energy: -2800.194323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.194323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.068741 (E_RNA) where: Base-Base interactions energy: -1990.134 where: short stacking energy: -849.151 Base-Backbone interact. energy: -3.488 local terms energy: -808.446933 where: bonds (distance) C4'-P energy: -141.582 bonds (distance) P-C4' energy: -144.212 flat angles C4'-P-C4' energy: -168.371 flat angles P-C4'-P energy: -114.501 tors. eta vs tors. theta energy: -239.780 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2693.531945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.531945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.819665 (E_RNA) where: Base-Base interactions energy: -1927.701 where: short stacking energy: -794.967 Base-Backbone interact. energy: -3.609 local terms energy: -771.509147 where: bonds (distance) C4'-P energy: -149.611 bonds (distance) P-C4' energy: -144.892 flat angles C4'-P-C4' energy: -154.763 flat angles P-C4'-P energy: -101.739 tors. eta vs tors. theta energy: -220.505 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: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2679.539962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.539962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.586696 (E_RNA) where: Base-Base interactions energy: -1915.946 where: short stacking energy: -794.487 Base-Backbone interact. energy: -0.420 local terms energy: -766.221036 where: bonds (distance) C4'-P energy: -135.432 bonds (distance) P-C4' energy: -131.089 flat angles C4'-P-C4' energy: -168.182 flat angles P-C4'-P energy: -95.683 tors. eta vs tors. theta energy: -235.835 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2572.729725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.729725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.178274 (E_RNA) where: Base-Base interactions energy: -1850.581 where: short stacking energy: -749.968 Base-Backbone interact. energy: -3.751 local terms energy: -722.846534 where: bonds (distance) C4'-P energy: -127.433 bonds (distance) P-C4' energy: -125.244 flat angles C4'-P-C4' energy: -149.157 flat angles P-C4'-P energy: -111.628 tors. eta vs tors. theta energy: -209.384 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: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2593.505639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.505639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.749675 (E_RNA) where: Base-Base interactions energy: -1843.060 where: short stacking energy: -783.579 Base-Backbone interact. energy: 0.953 local terms energy: -759.642889 where: bonds (distance) C4'-P energy: -124.925 bonds (distance) P-C4' energy: -130.891 flat angles C4'-P-C4' energy: -159.778 flat angles P-C4'-P energy: -118.628 tors. eta vs tors. theta energy: -225.421 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -2452.340880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.340880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.827186 (E_RNA) where: Base-Base interactions energy: -1765.558 where: short stacking energy: -715.091 Base-Backbone interact. energy: -4.966 local terms energy: -686.303261 where: bonds (distance) C4'-P energy: -126.008 bonds (distance) P-C4' energy: -126.109 flat angles C4'-P-C4' energy: -144.198 flat angles P-C4'-P energy: -92.423 tors. eta vs tors. theta energy: -197.565 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -2368.475422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.475422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.742013 (E_RNA) where: Base-Base interactions energy: -1698.887 where: short stacking energy: -721.145 Base-Backbone interact. energy: -1.480 local terms energy: -677.374758 where: bonds (distance) C4'-P energy: -111.870 bonds (distance) P-C4' energy: -125.310 flat angles C4'-P-C4' energy: -143.909 flat angles P-C4'-P energy: -83.096 tors. eta vs tors. theta energy: -213.190 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -2254.432653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.432653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.151751 (E_RNA) where: Base-Base interactions energy: -1615.718 where: short stacking energy: -667.497 Base-Backbone interact. energy: -2.307 local terms energy: -655.126122 where: bonds (distance) C4'-P energy: -113.856 bonds (distance) P-C4' energy: -132.101 flat angles C4'-P-C4' energy: -141.455 flat angles P-C4'-P energy: -84.649 tors. eta vs tors. theta energy: -183.065 Dist. restrs. and SS energy: 18.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -2218.535542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.535542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.120046 (E_RNA) where: Base-Base interactions energy: -1614.747 where: short stacking energy: -672.101 Base-Backbone interact. energy: -1.458 local terms energy: -608.914614 where: bonds (distance) C4'-P energy: -126.174 bonds (distance) P-C4' energy: -103.172 flat angles C4'-P-C4' energy: -136.906 flat angles P-C4'-P energy: -60.311 tors. eta vs tors. theta energy: -182.351 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -2085.272838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.272838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.615368 (E_RNA) where: Base-Base interactions energy: -1516.993 where: short stacking energy: -641.919 Base-Backbone interact. energy: 1.533 local terms energy: -583.155617 where: bonds (distance) C4'-P energy: -106.154 bonds (distance) P-C4' energy: -91.406 flat angles C4'-P-C4' energy: -134.363 flat angles P-C4'-P energy: -69.883 tors. eta vs tors. theta energy: -181.349 Dist. restrs. and SS energy: 13.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2799.960310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.960310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.643506 (E_RNA) where: Base-Base interactions energy: -1989.326 where: short stacking energy: -839.761 Base-Backbone interact. energy: 1.483 local terms energy: -815.800786 where: bonds (distance) C4'-P energy: -150.838 bonds (distance) P-C4' energy: -138.589 flat angles C4'-P-C4' energy: -166.009 flat angles P-C4'-P energy: -120.952 tors. eta vs tors. theta energy: -239.413 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2710.757323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.757323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.672549 (E_RNA) where: Base-Base interactions energy: -1940.681 where: short stacking energy: -796.558 Base-Backbone interact. energy: -2.359 local terms energy: -777.633081 where: bonds (distance) C4'-P energy: -136.346 bonds (distance) P-C4' energy: -141.182 flat angles C4'-P-C4' energy: -155.654 flat angles P-C4'-P energy: -110.578 tors. eta vs tors. theta energy: -233.873 Dist. restrs. and SS energy: 9.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2658.695570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.695570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.390627 (E_RNA) where: Base-Base interactions energy: -1877.809 where: short stacking energy: -791.725 Base-Backbone interact. energy: 3.383 local terms energy: -787.964357 where: bonds (distance) C4'-P energy: -138.018 bonds (distance) P-C4' energy: -141.321 flat angles C4'-P-C4' energy: -167.306 flat angles P-C4'-P energy: -106.117 tors. eta vs tors. theta energy: -235.203 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: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2623.058847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.058847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.176333 (E_RNA) where: Base-Base interactions energy: -1878.209 where: short stacking energy: -764.232 Base-Backbone interact. energy: -2.748 local terms energy: -746.219838 where: bonds (distance) C4'-P energy: -133.154 bonds (distance) P-C4' energy: -126.738 flat angles C4'-P-C4' energy: -166.457 flat angles P-C4'-P energy: -99.789 tors. eta vs tors. theta energy: -220.083 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2536.225742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.225742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.114788 (E_RNA) where: Base-Base interactions energy: -1827.169 where: short stacking energy: -772.166 Base-Backbone interact. energy: -0.569 local terms energy: -719.376321 where: bonds (distance) C4'-P energy: -115.307 bonds (distance) P-C4' energy: -131.087 flat angles C4'-P-C4' energy: -160.860 flat angles P-C4'-P energy: -91.078 tors. eta vs tors. theta energy: -221.045 Dist. restrs. and SS energy: 10.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -2468.989466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.989466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.121500 (E_RNA) where: Base-Base interactions energy: -1770.245 where: short stacking energy: -724.176 Base-Backbone interact. energy: -1.896 local terms energy: -702.980007 where: bonds (distance) C4'-P energy: -107.138 bonds (distance) P-C4' energy: -144.747 flat angles C4'-P-C4' energy: -147.403 flat angles P-C4'-P energy: -99.506 tors. eta vs tors. theta energy: -204.185 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: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -2385.311237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.311237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.312840 (E_RNA) where: Base-Base interactions energy: -1726.310 where: short stacking energy: -709.559 Base-Backbone interact. energy: -1.849 local terms energy: -668.153540 where: bonds (distance) C4'-P energy: -112.433 bonds (distance) P-C4' energy: -113.155 flat angles C4'-P-C4' energy: -159.257 flat angles P-C4'-P energy: -69.481 tors. eta vs tors. theta energy: -213.828 Dist. restrs. and SS energy: 11.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -2268.628414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.628414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.869681 (E_RNA) where: Base-Base interactions energy: -1641.444 where: short stacking energy: -658.072 Base-Backbone interact. energy: -0.462 local terms energy: -643.963249 where: bonds (distance) C4'-P energy: -103.445 bonds (distance) P-C4' energy: -104.408 flat angles C4'-P-C4' energy: -134.558 flat angles P-C4'-P energy: -107.155 tors. eta vs tors. theta energy: -194.398 Dist. restrs. and SS energy: 17.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -2196.041745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.041745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.551544 (E_RNA) where: Base-Base interactions energy: -1604.698 where: short stacking energy: -656.940 Base-Backbone interact. energy: -1.657 local terms energy: -595.195945 where: bonds (distance) C4'-P energy: -123.513 bonds (distance) P-C4' energy: -87.407 flat angles C4'-P-C4' energy: -138.837 flat angles P-C4'-P energy: -61.533 tors. eta vs tors. theta energy: -183.907 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -2026.347232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.347232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.349514 (E_RNA) where: Base-Base interactions energy: -1464.361 where: short stacking energy: -581.132 Base-Backbone interact. energy: 3.534 local terms energy: -582.523067 where: bonds (distance) C4'-P energy: -104.513 bonds (distance) P-C4' energy: -103.827 flat angles C4'-P-C4' energy: -125.990 flat angles P-C4'-P energy: -81.834 tors. eta vs tors. theta energy: -166.359 Dist. restrs. and SS energy: 17.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2796.846466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.846466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.387662 (E_RNA) where: Base-Base interactions energy: -1992.149 where: short stacking energy: -839.622 Base-Backbone interact. energy: -3.483 local terms energy: -804.756030 where: bonds (distance) C4'-P energy: -138.324 bonds (distance) P-C4' energy: -145.403 flat angles C4'-P-C4' energy: -168.678 flat angles P-C4'-P energy: -117.161 tors. eta vs tors. theta energy: -235.191 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2714.615419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.615419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.936856 (E_RNA) where: Base-Base interactions energy: -1948.370 where: short stacking energy: -818.545 Base-Backbone interact. energy: -1.063 local terms energy: -775.504378 where: bonds (distance) C4'-P energy: -142.074 bonds (distance) P-C4' energy: -125.585 flat angles C4'-P-C4' energy: -170.375 flat angles P-C4'-P energy: -104.644 tors. eta vs tors. theta energy: -232.827 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: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2647.350862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.350862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.437820 (E_RNA) where: Base-Base interactions energy: -1867.784 where: short stacking energy: -801.465 Base-Backbone interact. energy: -1.765 local terms energy: -781.888745 where: bonds (distance) C4'-P energy: -144.801 bonds (distance) P-C4' energy: -140.666 flat angles C4'-P-C4' energy: -155.229 flat angles P-C4'-P energy: -114.516 tors. eta vs tors. theta energy: -226.676 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2615.112301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.112301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.821700 (E_RNA) where: Base-Base interactions energy: -1876.833 where: short stacking energy: -788.477 Base-Backbone interact. energy: 0.814 local terms energy: -742.802606 where: bonds (distance) C4'-P energy: -129.865 bonds (distance) P-C4' energy: -126.915 flat angles C4'-P-C4' energy: -154.401 flat angles P-C4'-P energy: -115.417 tors. eta vs tors. theta energy: -216.205 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2518.783647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.783647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.229766 (E_RNA) where: Base-Base interactions energy: -1776.219 where: short stacking energy: -734.181 Base-Backbone interact. energy: -2.152 local terms energy: -747.858456 where: bonds (distance) C4'-P energy: -136.968 bonds (distance) P-C4' energy: -124.336 flat angles C4'-P-C4' energy: -163.984 flat angles P-C4'-P energy: -110.374 tors. eta vs tors. theta energy: -212.197 Dist. restrs. and SS energy: 7.446 (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: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -2457.973539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.973539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.057711 (E_RNA) where: Base-Base interactions energy: -1769.730 where: short stacking energy: -719.590 Base-Backbone interact. energy: -1.930 local terms energy: -690.398107 where: bonds (distance) C4'-P energy: -117.584 bonds (distance) P-C4' energy: -121.921 flat angles C4'-P-C4' energy: -147.755 flat angles P-C4'-P energy: -95.139 tors. eta vs tors. theta energy: -208.000 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -2385.111398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.111398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.752473 (E_RNA) where: Base-Base interactions energy: -1713.959 where: short stacking energy: -711.487 Base-Backbone interact. energy: 0.044 local terms energy: -679.837687 where: bonds (distance) C4'-P energy: -120.661 bonds (distance) P-C4' energy: -132.018 flat angles C4'-P-C4' energy: -133.218 flat angles P-C4'-P energy: -89.010 tors. eta vs tors. theta energy: -204.930 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -2289.277381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.277381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.717165 (E_RNA) where: Base-Base interactions energy: -1650.036 where: short stacking energy: -662.713 Base-Backbone interact. energy: -2.319 local terms energy: -654.361872 where: bonds (distance) C4'-P energy: -115.037 bonds (distance) P-C4' energy: -120.501 flat angles C4'-P-C4' energy: -136.210 flat angles P-C4'-P energy: -97.734 tors. eta vs tors. theta energy: -184.880 Dist. restrs. and SS energy: 17.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -2216.433110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.433110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.438950 (E_RNA) where: Base-Base interactions energy: -1630.224 where: short stacking energy: -681.293 Base-Backbone interact. energy: 1.757 local terms energy: -590.972189 where: bonds (distance) C4'-P energy: -83.439 bonds (distance) P-C4' energy: -110.288 flat angles C4'-P-C4' energy: -131.102 flat angles P-C4'-P energy: -70.781 tors. eta vs tors. theta energy: -195.362 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -2067.902966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.902966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.813960 (E_RNA) where: Base-Base interactions energy: -1503.195 where: short stacking energy: -610.493 Base-Backbone interact. energy: 4.293 local terms energy: -594.911548 where: bonds (distance) C4'-P energy: -107.165 bonds (distance) P-C4' energy: -103.946 flat angles C4'-P-C4' energy: -136.916 flat angles P-C4'-P energy: -76.465 tors. eta vs tors. theta energy: -170.420 Dist. restrs. and SS energy: 25.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2770.835786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.835786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.991159 (E_RNA) where: Base-Base interactions energy: -1964.629 where: short stacking energy: -836.866 Base-Backbone interact. energy: -3.028 local terms energy: -811.333690 where: bonds (distance) C4'-P energy: -130.034 bonds (distance) P-C4' energy: -155.431 flat angles C4'-P-C4' energy: -167.345 flat angles P-C4'-P energy: -116.820 tors. eta vs tors. theta energy: -241.704 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2762.805697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.805697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.149207 (E_RNA) where: Base-Base interactions energy: -1973.831 where: short stacking energy: -808.833 Base-Backbone interact. energy: 0.142 local terms energy: -792.460783 where: bonds (distance) C4'-P energy: -135.503 bonds (distance) P-C4' energy: -134.858 flat angles C4'-P-C4' energy: -170.983 flat angles P-C4'-P energy: -111.145 tors. eta vs tors. theta energy: -239.972 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2701.572295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.572295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.485326 (E_RNA) where: Base-Base interactions energy: -1911.348 where: short stacking energy: -794.419 Base-Backbone interact. energy: -2.014 local terms energy: -792.123052 where: bonds (distance) C4'-P energy: -124.801 bonds (distance) P-C4' energy: -153.268 flat angles C4'-P-C4' energy: -174.496 flat angles P-C4'-P energy: -99.926 tors. eta vs tors. theta energy: -239.632 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2584.731216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.731216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.775634 (E_RNA) where: Base-Base interactions energy: -1831.299 where: short stacking energy: -783.956 Base-Backbone interact. energy: -0.190 local terms energy: -757.286540 where: bonds (distance) C4'-P energy: -132.496 bonds (distance) P-C4' energy: -125.826 flat angles C4'-P-C4' energy: -163.315 flat angles P-C4'-P energy: -104.327 tors. eta vs tors. theta energy: -231.323 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -2534.921963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.921963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.750618 (E_RNA) where: Base-Base interactions energy: -1805.416 where: short stacking energy: -750.109 Base-Backbone interact. energy: -1.971 local terms energy: -737.363532 where: bonds (distance) C4'-P energy: -136.311 bonds (distance) P-C4' energy: -112.144 flat angles C4'-P-C4' energy: -153.886 flat angles P-C4'-P energy: -112.492 tors. eta vs tors. theta energy: -222.531 Dist. restrs. and SS energy: 9.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -2500.533388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.533388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.981383 (E_RNA) where: Base-Base interactions energy: -1778.966 where: short stacking energy: -728.065 Base-Backbone interact. energy: -2.221 local terms energy: -723.794073 where: bonds (distance) C4'-P energy: -124.728 bonds (distance) P-C4' energy: -132.077 flat angles C4'-P-C4' energy: -147.316 flat angles P-C4'-P energy: -99.987 tors. eta vs tors. theta energy: -219.687 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -2347.120437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.120437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.165238 (E_RNA) where: Base-Base interactions energy: -1705.843 where: short stacking energy: -697.924 Base-Backbone interact. energy: -2.115 local terms energy: -665.207276 where: bonds (distance) C4'-P energy: -125.986 bonds (distance) P-C4' energy: -112.602 flat angles C4'-P-C4' energy: -137.353 flat angles P-C4'-P energy: -95.507 tors. eta vs tors. theta energy: -193.760 Dist. restrs. and SS energy: 26.045 (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: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -2310.087244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.087244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.695558 (E_RNA) where: Base-Base interactions energy: -1682.568 where: short stacking energy: -699.240 Base-Backbone interact. energy: -1.971 local terms energy: -636.155996 where: bonds (distance) C4'-P energy: -100.819 bonds (distance) P-C4' energy: -119.569 flat angles C4'-P-C4' energy: -123.435 flat angles P-C4'-P energy: -93.852 tors. eta vs tors. theta energy: -198.481 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: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -2249.176114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.176114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.369311 (E_RNA) where: Base-Base interactions energy: -1625.752 where: short stacking energy: -666.221 Base-Backbone interact. energy: -2.547 local terms energy: -624.069573 where: bonds (distance) C4'-P energy: -123.250 bonds (distance) P-C4' energy: -112.053 flat angles C4'-P-C4' energy: -130.985 flat angles P-C4'-P energy: -65.800 tors. eta vs tors. theta energy: -191.982 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -2082.979170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.979170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.824711 (E_RNA) where: Base-Base interactions energy: -1467.840 where: short stacking energy: -594.274 Base-Backbone interact. energy: 1.366 local terms energy: -633.350480 where: bonds (distance) C4'-P energy: -102.344 bonds (distance) P-C4' energy: -145.741 flat angles C4'-P-C4' energy: -135.962 flat angles P-C4'-P energy: -78.727 tors. eta vs tors. theta energy: -170.578 Dist. restrs. and SS energy: 16.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2769.444154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.444154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.413189 (E_RNA) where: Base-Base interactions energy: -1959.095 where: short stacking energy: -816.293 Base-Backbone interact. energy: -2.901 local terms energy: -817.417776 where: bonds (distance) C4'-P energy: -143.752 bonds (distance) P-C4' energy: -141.833 flat angles C4'-P-C4' energy: -166.901 flat angles P-C4'-P energy: -132.003 tors. eta vs tors. theta energy: -232.929 Dist. restrs. and SS energy: 9.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2748.067038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.067038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.410430 (E_RNA) where: Base-Base interactions energy: -1953.847 where: short stacking energy: -816.820 Base-Backbone interact. energy: -2.811 local terms energy: -793.752630 where: bonds (distance) C4'-P energy: -126.136 bonds (distance) P-C4' energy: -152.035 flat angles C4'-P-C4' energy: -163.728 flat angles P-C4'-P energy: -107.415 tors. eta vs tors. theta energy: -244.439 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2678.240649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.240649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.025729 (E_RNA) where: Base-Base interactions energy: -1912.604 where: short stacking energy: -800.084 Base-Backbone interact. energy: -1.181 local terms energy: -770.240391 where: bonds (distance) C4'-P energy: -134.595 bonds (distance) P-C4' energy: -126.498 flat angles C4'-P-C4' energy: -169.006 flat angles P-C4'-P energy: -106.276 tors. eta vs tors. theta energy: -233.865 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2596.035065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.035065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.872962 (E_RNA) where: Base-Base interactions energy: -1864.527 where: short stacking energy: -773.858 Base-Backbone interact. energy: -1.791 local terms energy: -734.554349 where: bonds (distance) C4'-P energy: -121.529 bonds (distance) P-C4' energy: -133.367 flat angles C4'-P-C4' energy: -154.288 flat angles P-C4'-P energy: -105.281 tors. eta vs tors. theta energy: -220.091 Dist. restrs. and SS energy: 4.838 (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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2555.958352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.958352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.245765 (E_RNA) where: Base-Base interactions energy: -1825.874 where: short stacking energy: -784.157 Base-Backbone interact. energy: -2.515 local terms energy: -736.856805 where: bonds (distance) C4'-P energy: -131.131 bonds (distance) P-C4' energy: -113.771 flat angles C4'-P-C4' energy: -159.326 flat angles P-C4'-P energy: -98.224 tors. eta vs tors. theta energy: -234.404 Dist. restrs. and SS energy: 9.287 (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: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -2495.032858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.032858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.863406 (E_RNA) where: Base-Base interactions energy: -1781.222 where: short stacking energy: -732.565 Base-Backbone interact. energy: -1.713 local terms energy: -715.928982 where: bonds (distance) C4'-P energy: -132.473 bonds (distance) P-C4' energy: -111.706 flat angles C4'-P-C4' energy: -153.715 flat angles P-C4'-P energy: -104.349 tors. eta vs tors. theta energy: -213.686 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -2351.365511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.365511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.961188 (E_RNA) where: Base-Base interactions energy: -1655.728 where: short stacking energy: -679.462 Base-Backbone interact. energy: 0.192 local terms energy: -714.424513 where: bonds (distance) C4'-P energy: -130.215 bonds (distance) P-C4' energy: -129.859 flat angles C4'-P-C4' energy: -152.259 flat angles P-C4'-P energy: -90.169 tors. eta vs tors. theta energy: -211.922 Dist. restrs. and SS energy: 18.596 (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: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -2304.912419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.912419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.417415 (E_RNA) where: Base-Base interactions energy: -1656.934 where: short stacking energy: -684.017 Base-Backbone interact. energy: -3.968 local terms energy: -655.515290 where: bonds (distance) C4'-P energy: -114.774 bonds (distance) P-C4' energy: -114.972 flat angles C4'-P-C4' energy: -140.225 flat angles P-C4'-P energy: -83.138 tors. eta vs tors. theta energy: -202.407 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -2194.949782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.949782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.136791 (E_RNA) where: Base-Base interactions energy: -1595.446 where: short stacking energy: -652.180 Base-Backbone interact. energy: 1.306 local terms energy: -607.996982 where: bonds (distance) C4'-P energy: -113.795 bonds (distance) P-C4' energy: -111.279 flat angles C4'-P-C4' energy: -120.162 flat angles P-C4'-P energy: -84.335 tors. eta vs tors. theta energy: -178.426 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -2138.593964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.593964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.150444 (E_RNA) where: Base-Base interactions energy: -1553.203 where: short stacking energy: -641.489 Base-Backbone interact. energy: -1.765 local terms energy: -592.182197 where: bonds (distance) C4'-P energy: -99.616 bonds (distance) P-C4' energy: -91.362 flat angles C4'-P-C4' energy: -139.939 flat angles P-C4'-P energy: -67.038 tors. eta vs tors. theta energy: -194.228 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: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2762.034716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.034716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.494893 (E_RNA) where: Base-Base interactions energy: -1980.329 where: short stacking energy: -834.880 Base-Backbone interact. energy: -2.218 local terms energy: -789.948086 where: bonds (distance) C4'-P energy: -129.096 bonds (distance) P-C4' energy: -134.501 flat angles C4'-P-C4' energy: -170.575 flat angles P-C4'-P energy: -123.900 tors. eta vs tors. theta energy: -231.876 Dist. restrs. and SS energy: 10.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2763.964488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.964488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.182083 (E_RNA) where: Base-Base interactions energy: -1977.165 where: short stacking energy: -822.830 Base-Backbone interact. energy: -4.064 local terms energy: -785.953382 where: bonds (distance) C4'-P energy: -131.126 bonds (distance) P-C4' energy: -128.875 flat angles C4'-P-C4' energy: -168.620 flat angles P-C4'-P energy: -112.402 tors. eta vs tors. theta energy: -244.930 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2673.115995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.115995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.370529 (E_RNA) where: Base-Base interactions energy: -1900.002 where: short stacking energy: -804.064 Base-Backbone interact. energy: -1.443 local terms energy: -774.926036 where: bonds (distance) C4'-P energy: -130.642 bonds (distance) P-C4' energy: -133.132 flat angles C4'-P-C4' energy: -164.807 flat angles P-C4'-P energy: -113.095 tors. eta vs tors. theta energy: -233.249 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2582.431011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.431011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.295934 (E_RNA) where: Base-Base interactions energy: -1852.476 where: short stacking energy: -765.541 Base-Backbone interact. energy: 1.699 local terms energy: -738.518658 where: bonds (distance) C4'-P energy: -111.419 bonds (distance) P-C4' energy: -140.797 flat angles C4'-P-C4' energy: -154.714 flat angles P-C4'-P energy: -96.567 tors. eta vs tors. theta energy: -235.021 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -2540.838654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.838654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.947337 (E_RNA) where: Base-Base interactions energy: -1803.447 where: short stacking energy: -762.966 Base-Backbone interact. energy: -2.226 local terms energy: -746.274436 where: bonds (distance) C4'-P energy: -117.959 bonds (distance) P-C4' energy: -143.506 flat angles C4'-P-C4' energy: -154.598 flat angles P-C4'-P energy: -98.031 tors. eta vs tors. theta energy: -232.180 Dist. restrs. and SS energy: 11.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -2481.169185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.169185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.128606 (E_RNA) where: Base-Base interactions energy: -1787.466 where: short stacking energy: -736.547 Base-Backbone interact. energy: -1.585 local terms energy: -695.077662 where: bonds (distance) C4'-P energy: -126.783 bonds (distance) P-C4' energy: -119.581 flat angles C4'-P-C4' energy: -148.817 flat angles P-C4'-P energy: -96.287 tors. eta vs tors. theta energy: -203.610 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -2365.174179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.174179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.323948 (E_RNA) where: Base-Base interactions energy: -1686.296 where: short stacking energy: -709.660 Base-Backbone interact. energy: -1.241 local terms energy: -709.787254 where: bonds (distance) C4'-P energy: -124.121 bonds (distance) P-C4' energy: -110.571 flat angles C4'-P-C4' energy: -156.515 flat angles P-C4'-P energy: -100.343 tors. eta vs tors. theta energy: -218.238 Dist. restrs. and SS energy: 32.150 (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: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -2313.500537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.500537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.047527 (E_RNA) where: Base-Base interactions energy: -1674.638 where: short stacking energy: -694.950 Base-Backbone interact. energy: -1.499 local terms energy: -641.910302 where: bonds (distance) C4'-P energy: -105.889 bonds (distance) P-C4' energy: -106.905 flat angles C4'-P-C4' energy: -144.304 flat angles P-C4'-P energy: -78.058 tors. eta vs tors. theta energy: -206.754 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -2240.314748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.314748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.936873 (E_RNA) where: Base-Base interactions energy: -1597.317 where: short stacking energy: -667.431 Base-Backbone interact. energy: -0.505 local terms energy: -649.114547 where: bonds (distance) C4'-P energy: -98.526 bonds (distance) P-C4' energy: -123.655 flat angles C4'-P-C4' energy: -141.740 flat angles P-C4'-P energy: -91.946 tors. eta vs tors. theta energy: -193.247 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -2167.679872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.679872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.237369 (E_RNA) where: Base-Base interactions energy: -1570.129 where: short stacking energy: -657.012 Base-Backbone interact. energy: 0.702 local terms energy: -605.810390 where: bonds (distance) C4'-P energy: -88.996 bonds (distance) P-C4' energy: -113.276 flat angles C4'-P-C4' energy: -126.576 flat angles P-C4'-P energy: -85.574 tors. eta vs tors. theta energy: -191.388 Dist. restrs. and SS energy: 7.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2780.506588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.506588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.474956 (E_RNA) where: Base-Base interactions energy: -1966.485 where: short stacking energy: -835.004 Base-Backbone interact. energy: -2.287 local terms energy: -822.702883 where: bonds (distance) C4'-P energy: -141.863 bonds (distance) P-C4' energy: -156.050 flat angles C4'-P-C4' energy: -164.119 flat angles P-C4'-P energy: -125.185 tors. eta vs tors. theta energy: -235.486 Dist. restrs. and SS energy: 10.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2742.201193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.201193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.556020 (E_RNA) where: Base-Base interactions energy: -1959.088 where: short stacking energy: -831.553 Base-Backbone interact. energy: -3.463 local terms energy: -783.004757 where: bonds (distance) C4'-P energy: -139.457 bonds (distance) P-C4' energy: -125.484 flat angles C4'-P-C4' energy: -164.634 flat angles P-C4'-P energy: -111.124 tors. eta vs tors. theta energy: -242.305 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2662.226912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.226912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.714932 (E_RNA) where: Base-Base interactions energy: -1922.798 where: short stacking energy: -802.587 Base-Backbone interact. energy: -3.030 local terms energy: -740.886833 where: bonds (distance) C4'-P energy: -120.650 bonds (distance) P-C4' energy: -125.777 flat angles C4'-P-C4' energy: -153.872 flat angles P-C4'-P energy: -109.269 tors. eta vs tors. theta energy: -231.319 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2598.980398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.980398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.931802 (E_RNA) where: Base-Base interactions energy: -1851.660 where: short stacking energy: -767.857 Base-Backbone interact. energy: -2.601 local terms energy: -748.670088 where: bonds (distance) C4'-P energy: -113.723 bonds (distance) P-C4' energy: -142.341 flat angles C4'-P-C4' energy: -171.028 flat angles P-C4'-P energy: -102.911 tors. eta vs tors. theta energy: -218.667 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -2549.732184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.732184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.377262 (E_RNA) where: Base-Base interactions energy: -1807.671 where: short stacking energy: -776.643 Base-Backbone interact. energy: -3.086 local terms energy: -746.620791 where: bonds (distance) C4'-P energy: -119.682 bonds (distance) P-C4' energy: -146.012 flat angles C4'-P-C4' energy: -150.345 flat angles P-C4'-P energy: -104.547 tors. eta vs tors. theta energy: -226.035 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -2487.217128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.217128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.520737 (E_RNA) where: Base-Base interactions energy: -1761.248 where: short stacking energy: -740.521 Base-Backbone interact. energy: 0.731 local terms energy: -729.004060 where: bonds (distance) C4'-P energy: -122.329 bonds (distance) P-C4' energy: -141.232 flat angles C4'-P-C4' energy: -145.112 flat angles P-C4'-P energy: -99.065 tors. eta vs tors. theta energy: -221.266 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -2363.932231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.932231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.806106 (E_RNA) where: Base-Base interactions energy: -1708.597 where: short stacking energy: -716.244 Base-Backbone interact. energy: 1.318 local terms energy: -675.527707 where: bonds (distance) C4'-P energy: -110.033 bonds (distance) P-C4' energy: -130.085 flat angles C4'-P-C4' energy: -137.683 flat angles P-C4'-P energy: -102.206 tors. eta vs tors. theta energy: -195.520 Dist. restrs. and SS energy: 18.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -2386.610126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.610126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.328027 (E_RNA) where: Base-Base interactions energy: -1743.178 where: short stacking energy: -718.178 Base-Backbone interact. energy: 0.002 local terms energy: -648.151675 where: bonds (distance) C4'-P energy: -112.295 bonds (distance) P-C4' energy: -97.303 flat angles C4'-P-C4' energy: -158.610 flat angles P-C4'-P energy: -83.362 tors. eta vs tors. theta energy: -196.583 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -2248.944030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.944030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.813647 (E_RNA) where: Base-Base interactions energy: -1630.676 where: short stacking energy: -655.287 Base-Backbone interact. energy: 3.440 local terms energy: -627.578002 where: bonds (distance) C4'-P energy: -92.357 bonds (distance) P-C4' energy: -124.799 flat angles C4'-P-C4' energy: -142.319 flat angles P-C4'-P energy: -86.367 tors. eta vs tors. theta energy: -181.737 Dist. restrs. and SS energy: 5.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -2164.883454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.883454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.319841 (E_RNA) where: Base-Base interactions energy: -1553.329 where: short stacking energy: -642.366 Base-Backbone interact. energy: -2.115 local terms energy: -620.875262 where: bonds (distance) C4'-P energy: -97.100 bonds (distance) P-C4' energy: -118.180 flat angles C4'-P-C4' energy: -137.785 flat angles P-C4'-P energy: -69.534 tors. eta vs tors. theta energy: -198.276 Dist. restrs. and SS energy: 11.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2809.683557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.683557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.823903 (E_RNA) where: Base-Base interactions energy: -1985.091 where: short stacking energy: -813.323 Base-Backbone interact. energy: -3.831 local terms energy: -823.901921 where: bonds (distance) C4'-P energy: -152.144 bonds (distance) P-C4' energy: -153.454 flat angles C4'-P-C4' energy: -161.853 flat angles P-C4'-P energy: -110.234 tors. eta vs tors. theta energy: -246.216 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2723.686020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.686020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.589579 (E_RNA) where: Base-Base interactions energy: -1943.389 where: short stacking energy: -818.174 Base-Backbone interact. energy: -3.426 local terms energy: -786.774722 where: bonds (distance) C4'-P energy: -144.005 bonds (distance) P-C4' energy: -135.026 flat angles C4'-P-C4' energy: -166.370 flat angles P-C4'-P energy: -113.672 tors. eta vs tors. theta energy: -227.702 Dist. restrs. and SS energy: 9.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2666.328641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.328641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.886240 (E_RNA) where: Base-Base interactions energy: -1902.537 where: short stacking energy: -784.727 Base-Backbone interact. energy: 0.723 local terms energy: -768.072700 where: bonds (distance) C4'-P energy: -137.702 bonds (distance) P-C4' energy: -135.216 flat angles C4'-P-C4' energy: -157.691 flat angles P-C4'-P energy: -103.755 tors. eta vs tors. theta energy: -233.709 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2602.978334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.978334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.657039 (E_RNA) where: Base-Base interactions energy: -1852.167 where: short stacking energy: -763.972 Base-Backbone interact. energy: -1.881 local terms energy: -752.608794 where: bonds (distance) C4'-P energy: -145.311 bonds (distance) P-C4' energy: -108.844 flat angles C4'-P-C4' energy: -157.629 flat angles P-C4'-P energy: -109.562 tors. eta vs tors. theta energy: -231.262 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -2537.480916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.480916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.011102 (E_RNA) where: Base-Base interactions energy: -1800.448 where: short stacking energy: -747.497 Base-Backbone interact. energy: -2.203 local terms energy: -736.360099 where: bonds (distance) C4'-P energy: -138.075 bonds (distance) P-C4' energy: -133.413 flat angles C4'-P-C4' energy: -138.156 flat angles P-C4'-P energy: -121.155 tors. eta vs tors. theta energy: -205.561 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -2446.131511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.131511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.685230 (E_RNA) where: Base-Base interactions energy: -1717.674 where: short stacking energy: -724.936 Base-Backbone interact. energy: -2.090 local terms energy: -733.921920 where: bonds (distance) C4'-P energy: -134.863 bonds (distance) P-C4' energy: -121.099 flat angles C4'-P-C4' energy: -153.638 flat angles P-C4'-P energy: -95.153 tors. eta vs tors. theta energy: -229.169 Dist. restrs. and SS energy: 7.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -2385.504618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.504618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.828878 (E_RNA) where: Base-Base interactions energy: -1729.433 where: short stacking energy: -704.808 Base-Backbone interact. energy: 1.602 local terms energy: -672.997169 where: bonds (distance) C4'-P energy: -114.512 bonds (distance) P-C4' energy: -121.901 flat angles C4'-P-C4' energy: -144.469 flat angles P-C4'-P energy: -86.479 tors. eta vs tors. theta energy: -205.636 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: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -2427.739439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.739439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.226434 (E_RNA) where: Base-Base interactions energy: -1747.394 where: short stacking energy: -717.808 Base-Backbone interact. energy: -3.626 local terms energy: -682.206624 where: bonds (distance) C4'-P energy: -113.991 bonds (distance) P-C4' energy: -125.165 flat angles C4'-P-C4' energy: -129.874 flat angles P-C4'-P energy: -98.725 tors. eta vs tors. theta energy: -214.452 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -2232.682178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.682178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.375991 (E_RNA) where: Base-Base interactions energy: -1601.036 where: short stacking energy: -677.456 Base-Backbone interact. energy: -1.028 local terms energy: -635.312180 where: bonds (distance) C4'-P energy: -96.158 bonds (distance) P-C4' energy: -127.872 flat angles C4'-P-C4' energy: -144.615 flat angles P-C4'-P energy: -81.664 tors. eta vs tors. theta energy: -185.004 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -2072.225403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.225403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.579489 (E_RNA) where: Base-Base interactions energy: -1488.803 where: short stacking energy: -609.746 Base-Backbone interact. energy: -0.031 local terms energy: -597.745435 where: bonds (distance) C4'-P energy: -96.402 bonds (distance) P-C4' energy: -113.822 flat angles C4'-P-C4' energy: -132.803 flat angles P-C4'-P energy: -81.921 tors. eta vs tors. theta energy: -172.798 Dist. restrs. and SS energy: 14.354 (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: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2799.613948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.613948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.023190 (E_RNA) where: Base-Base interactions energy: -2018.666 where: short stacking energy: -810.966 Base-Backbone interact. energy: -3.355 local terms energy: -781.001863 where: bonds (distance) C4'-P energy: -137.178 bonds (distance) P-C4' energy: -137.226 flat angles C4'-P-C4' energy: -165.523 flat angles P-C4'-P energy: -100.456 tors. eta vs tors. theta energy: -240.619 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2701.809825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.809825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.572377 (E_RNA) where: Base-Base interactions energy: -1951.468 where: short stacking energy: -809.368 Base-Backbone interact. energy: 0.831 local terms energy: -760.935044 where: bonds (distance) C4'-P energy: -122.188 bonds (distance) P-C4' energy: -141.983 flat angles C4'-P-C4' energy: -158.322 flat angles P-C4'-P energy: -108.463 tors. eta vs tors. theta energy: -229.980 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: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2659.388191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.388191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.614576 (E_RNA) where: Base-Base interactions energy: -1887.921 where: short stacking energy: -780.833 Base-Backbone interact. energy: -3.053 local terms energy: -772.640794 where: bonds (distance) C4'-P energy: -137.886 bonds (distance) P-C4' energy: -137.949 flat angles C4'-P-C4' energy: -157.474 flat angles P-C4'-P energy: -105.802 tors. eta vs tors. theta energy: -233.531 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2579.295959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.295959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.228915 (E_RNA) where: Base-Base interactions energy: -1850.828 where: short stacking energy: -803.178 Base-Backbone interact. energy: -2.475 local terms energy: -728.925794 where: bonds (distance) C4'-P energy: -127.463 bonds (distance) P-C4' energy: -123.693 flat angles C4'-P-C4' energy: -148.626 flat angles P-C4'-P energy: -104.208 tors. eta vs tors. theta energy: -224.936 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -2590.956602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.956602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.843759 (E_RNA) where: Base-Base interactions energy: -1869.634 where: short stacking energy: -759.006 Base-Backbone interact. energy: -3.406 local terms energy: -721.804096 where: bonds (distance) C4'-P energy: -131.633 bonds (distance) P-C4' energy: -106.829 flat angles C4'-P-C4' energy: -154.838 flat angles P-C4'-P energy: -101.956 tors. eta vs tors. theta energy: -226.549 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -2483.403580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.403580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.986524 (E_RNA) where: Base-Base interactions energy: -1766.073 where: short stacking energy: -777.559 Base-Backbone interact. energy: -1.497 local terms energy: -726.416467 where: bonds (distance) C4'-P energy: -139.904 bonds (distance) P-C4' energy: -107.459 flat angles C4'-P-C4' energy: -162.473 flat angles P-C4'-P energy: -86.955 tors. eta vs tors. theta energy: -229.625 Dist. restrs. and SS energy: 10.583 (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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -2370.846733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.846733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.843661 (E_RNA) where: Base-Base interactions energy: -1729.974 where: short stacking energy: -728.889 Base-Backbone interact. energy: 0.105 local terms energy: -655.975105 where: bonds (distance) C4'-P energy: -105.961 bonds (distance) P-C4' energy: -105.028 flat angles C4'-P-C4' energy: -148.817 flat angles P-C4'-P energy: -86.253 tors. eta vs tors. theta energy: -209.916 Dist. restrs. and SS energy: 14.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -2358.812782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.812782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.918952 (E_RNA) where: Base-Base interactions energy: -1715.695 where: short stacking energy: -716.758 Base-Backbone interact. energy: 4.042 local terms energy: -654.265143 where: bonds (distance) C4'-P energy: -104.818 bonds (distance) P-C4' energy: -112.944 flat angles C4'-P-C4' energy: -145.550 flat angles P-C4'-P energy: -91.047 tors. eta vs tors. theta energy: -199.906 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -2224.033122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.033122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.858062 (E_RNA) where: Base-Base interactions energy: -1610.170 where: short stacking energy: -664.082 Base-Backbone interact. energy: 3.644 local terms energy: -623.331934 where: bonds (distance) C4'-P energy: -109.468 bonds (distance) P-C4' energy: -101.934 flat angles C4'-P-C4' energy: -143.192 flat angles P-C4'-P energy: -83.037 tors. eta vs tors. theta energy: -185.701 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -2081.068594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.068594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.569376 (E_RNA) where: Base-Base interactions energy: -1458.245 where: short stacking energy: -624.504 Base-Backbone interact. energy: -0.786 local terms energy: -638.538298 where: bonds (distance) C4'-P energy: -111.120 bonds (distance) P-C4' energy: -108.510 flat angles C4'-P-C4' energy: -147.135 flat angles P-C4'-P energy: -86.020 tors. eta vs tors. theta energy: -185.754 Dist. restrs. and SS energy: 16.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2800.444476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.444476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.602487 (E_RNA) where: Base-Base interactions energy: -2012.029 where: short stacking energy: -830.037 Base-Backbone interact. energy: -3.825 local terms energy: -787.748535 where: bonds (distance) C4'-P energy: -134.172 bonds (distance) P-C4' energy: -141.562 flat angles C4'-P-C4' energy: -166.157 flat angles P-C4'-P energy: -110.868 tors. eta vs tors. theta energy: -234.988 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2742.160147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.160147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.641574 (E_RNA) where: Base-Base interactions energy: -1935.739 where: short stacking energy: -804.713 Base-Backbone interact. energy: -1.863 local terms energy: -815.039485 where: bonds (distance) C4'-P energy: -149.694 bonds (distance) P-C4' energy: -146.177 flat angles C4'-P-C4' energy: -162.329 flat angles P-C4'-P energy: -119.531 tors. eta vs tors. theta energy: -237.307 Dist. restrs. and SS energy: 10.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2683.445138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.445138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.206150 (E_RNA) where: Base-Base interactions energy: -1914.097 where: short stacking energy: -799.649 Base-Backbone interact. energy: -3.619 local terms energy: -772.490622 where: bonds (distance) C4'-P energy: -124.518 bonds (distance) P-C4' energy: -140.135 flat angles C4'-P-C4' energy: -152.917 flat angles P-C4'-P energy: -115.774 tors. eta vs tors. theta energy: -239.147 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2602.970301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.970301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.704055 (E_RNA) where: Base-Base interactions energy: -1877.060 where: short stacking energy: -789.868 Base-Backbone interact. energy: 0.695 local terms energy: -729.339215 where: bonds (distance) C4'-P energy: -128.210 bonds (distance) P-C4' energy: -120.356 flat angles C4'-P-C4' energy: -152.241 flat angles P-C4'-P energy: -105.391 tors. eta vs tors. theta energy: -223.141 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -2527.548587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.548587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.708363 (E_RNA) where: Base-Base interactions energy: -1816.030 where: short stacking energy: -748.670 Base-Backbone interact. energy: 3.670 local terms energy: -718.348615 where: bonds (distance) C4'-P energy: -117.083 bonds (distance) P-C4' energy: -115.148 flat angles C4'-P-C4' energy: -155.062 flat angles P-C4'-P energy: -113.833 tors. eta vs tors. theta energy: -217.222 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -2461.056566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.056566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.556138 (E_RNA) where: Base-Base interactions energy: -1762.226 where: short stacking energy: -744.758 Base-Backbone interact. energy: -0.812 local terms energy: -707.518347 where: bonds (distance) C4'-P energy: -119.591 bonds (distance) P-C4' energy: -115.140 flat angles C4'-P-C4' energy: -142.387 flat angles P-C4'-P energy: -103.183 tors. eta vs tors. theta energy: -227.217 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: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -2418.673357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.673357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.380352 (E_RNA) where: Base-Base interactions energy: -1748.280 where: short stacking energy: -731.066 Base-Backbone interact. energy: -2.236 local terms energy: -671.864327 where: bonds (distance) C4'-P energy: -99.443 bonds (distance) P-C4' energy: -121.255 flat angles C4'-P-C4' energy: -150.283 flat angles P-C4'-P energy: -89.256 tors. eta vs tors. theta energy: -211.627 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -2340.063438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.063438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.769064 (E_RNA) where: Base-Base interactions energy: -1719.395 where: short stacking energy: -735.322 Base-Backbone interact. energy: -2.488 local terms energy: -632.886196 where: bonds (distance) C4'-P energy: -96.295 bonds (distance) P-C4' energy: -100.431 flat angles C4'-P-C4' energy: -139.505 flat angles P-C4'-P energy: -85.104 tors. eta vs tors. theta energy: -211.552 Dist. restrs. and SS energy: 14.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -2218.585332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.585332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.824211 (E_RNA) where: Base-Base interactions energy: -1607.819 where: short stacking energy: -650.768 Base-Backbone interact. energy: -0.828 local terms energy: -615.177390 where: bonds (distance) C4'-P energy: -110.904 bonds (distance) P-C4' energy: -98.284 flat angles C4'-P-C4' energy: -130.622 flat angles P-C4'-P energy: -84.146 tors. eta vs tors. theta energy: -191.221 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -2094.782916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.782916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.228779 (E_RNA) where: Base-Base interactions energy: -1509.586 where: short stacking energy: -632.177 Base-Backbone interact. energy: -0.073 local terms energy: -600.569851 where: bonds (distance) C4'-P energy: -90.006 bonds (distance) P-C4' energy: -105.650 flat angles C4'-P-C4' energy: -138.545 flat angles P-C4'-P energy: -88.678 tors. eta vs tors. theta energy: -177.691 Dist. restrs. and SS energy: 15.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2806.473255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.473255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.923234 (E_RNA) where: Base-Base interactions energy: -2012.843 where: short stacking energy: -824.196 Base-Backbone interact. energy: -2.742 local terms energy: -794.338035 where: bonds (distance) C4'-P energy: -135.636 bonds (distance) P-C4' energy: -142.581 flat angles C4'-P-C4' energy: -170.813 flat angles P-C4'-P energy: -105.644 tors. eta vs tors. theta energy: -239.665 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2713.389823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.389823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.999354 (E_RNA) where: Base-Base interactions energy: -1937.689 where: short stacking energy: -803.038 Base-Backbone interact. energy: -2.878 local terms energy: -784.432253 where: bonds (distance) C4'-P energy: -131.554 bonds (distance) P-C4' energy: -140.822 flat angles C4'-P-C4' energy: -163.225 flat angles P-C4'-P energy: -110.675 tors. eta vs tors. theta energy: -238.157 Dist. restrs. and SS energy: 11.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2677.792086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.792086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.310024 (E_RNA) where: Base-Base interactions energy: -1900.051 where: short stacking energy: -806.678 Base-Backbone interact. energy: -1.288 local terms energy: -780.970973 where: bonds (distance) C4'-P energy: -130.606 bonds (distance) P-C4' energy: -132.706 flat angles C4'-P-C4' energy: -171.894 flat angles P-C4'-P energy: -105.979 tors. eta vs tors. theta energy: -239.787 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2595.026599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.026599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.066840 (E_RNA) where: Base-Base interactions energy: -1867.492 where: short stacking energy: -777.185 Base-Backbone interact. energy: -0.923 local terms energy: -729.651133 where: bonds (distance) C4'-P energy: -115.354 bonds (distance) P-C4' energy: -127.014 flat angles C4'-P-C4' energy: -156.606 flat angles P-C4'-P energy: -108.952 tors. eta vs tors. theta energy: -221.725 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2542.285358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.285358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.050860 (E_RNA) where: Base-Base interactions energy: -1830.393 where: short stacking energy: -773.032 Base-Backbone interact. energy: 0.072 local terms energy: -714.730343 where: bonds (distance) C4'-P energy: -123.706 bonds (distance) P-C4' energy: -104.974 flat angles C4'-P-C4' energy: -165.852 flat angles P-C4'-P energy: -99.810 tors. eta vs tors. theta energy: -220.388 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -2439.285201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.285201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.430159 (E_RNA) where: Base-Base interactions energy: -1748.364 where: short stacking energy: -747.073 Base-Backbone interact. energy: -2.698 local terms energy: -701.368436 where: bonds (distance) C4'-P energy: -112.797 bonds (distance) P-C4' energy: -121.176 flat angles C4'-P-C4' energy: -152.510 flat angles P-C4'-P energy: -86.122 tors. eta vs tors. theta energy: -228.764 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: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -2422.457805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.457805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.193710 (E_RNA) where: Base-Base interactions energy: -1761.466 where: short stacking energy: -713.963 Base-Backbone interact. energy: -2.697 local terms energy: -662.030043 where: bonds (distance) C4'-P energy: -100.784 bonds (distance) P-C4' energy: -129.795 flat angles C4'-P-C4' energy: -134.564 flat angles P-C4'-P energy: -91.332 tors. eta vs tors. theta energy: -205.555 Dist. restrs. and SS energy: 3.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -2319.021774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.021774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.645728 (E_RNA) where: Base-Base interactions energy: -1665.653 where: short stacking energy: -689.153 Base-Backbone interact. energy: -2.342 local terms energy: -655.650334 where: bonds (distance) C4'-P energy: -108.702 bonds (distance) P-C4' energy: -128.873 flat angles C4'-P-C4' energy: -127.838 flat angles P-C4'-P energy: -89.668 tors. eta vs tors. theta energy: -200.570 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -2237.400584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.400584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.499497 (E_RNA) where: Base-Base interactions energy: -1624.374 where: short stacking energy: -649.533 Base-Backbone interact. energy: 0.693 local terms energy: -628.818842 where: bonds (distance) C4'-P energy: -124.586 bonds (distance) P-C4' energy: -108.894 flat angles C4'-P-C4' energy: -123.178 flat angles P-C4'-P energy: -78.767 tors. eta vs tors. theta energy: -193.394 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: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -2129.454373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.454373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.779009 (E_RNA) where: Base-Base interactions energy: -1534.582 where: short stacking energy: -625.907 Base-Backbone interact. energy: 0.494 local terms energy: -612.691185 where: bonds (distance) C4'-P energy: -104.298 bonds (distance) P-C4' energy: -115.881 flat angles C4'-P-C4' energy: -142.462 flat angles P-C4'-P energy: -89.442 tors. eta vs tors. theta energy: -160.608 Dist. restrs. and SS energy: 17.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2788.518145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.518145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.952282 (E_RNA) where: Base-Base interactions energy: -1985.566 where: short stacking energy: -822.956 Base-Backbone interact. energy: 2.415 local terms energy: -808.801126 where: bonds (distance) C4'-P energy: -136.860 bonds (distance) P-C4' energy: -140.730 flat angles C4'-P-C4' energy: -168.611 flat angles P-C4'-P energy: -125.137 tors. eta vs tors. theta energy: -237.464 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: 294 Temperature: 0.950000 Total energy: -2732.606503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.606503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.179924 (E_RNA) where: Base-Base interactions energy: -1955.775 where: short stacking energy: -819.108 Base-Backbone interact. energy: -4.135 local terms energy: -781.270181 where: bonds (distance) C4'-P energy: -133.415 bonds (distance) P-C4' energy: -132.318 flat angles C4'-P-C4' energy: -169.069 flat angles P-C4'-P energy: -112.314 tors. eta vs tors. theta energy: -234.153 Dist. restrs. and SS energy: 8.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2644.366232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.366232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.782846 (E_RNA) where: Base-Base interactions energy: -1893.207 where: short stacking energy: -793.965 Base-Backbone interact. energy: 0.615 local terms energy: -755.191392 where: bonds (distance) C4'-P energy: -125.358 bonds (distance) P-C4' energy: -134.868 flat angles C4'-P-C4' energy: -162.746 flat angles P-C4'-P energy: -110.260 tors. eta vs tors. theta energy: -221.960 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: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2572.028129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.028129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.213425 (E_RNA) where: Base-Base interactions energy: -1838.996 where: short stacking energy: -766.454 Base-Backbone interact. energy: -0.488 local terms energy: -738.729761 where: bonds (distance) C4'-P energy: -123.687 bonds (distance) P-C4' energy: -135.495 flat angles C4'-P-C4' energy: -149.295 flat angles P-C4'-P energy: -108.296 tors. eta vs tors. theta energy: -221.956 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -2497.036441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.036441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.169767 (E_RNA) where: Base-Base interactions energy: -1766.557 where: short stacking energy: -732.331 Base-Backbone interact. energy: -2.604 local terms energy: -732.009288 where: bonds (distance) C4'-P energy: -134.206 bonds (distance) P-C4' energy: -138.652 flat angles C4'-P-C4' energy: -156.895 flat angles P-C4'-P energy: -98.283 tors. eta vs tors. theta energy: -203.973 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -2479.951464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.951464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.776889 (E_RNA) where: Base-Base interactions energy: -1753.288 where: short stacking energy: -748.281 Base-Backbone interact. energy: -1.045 local terms energy: -735.444188 where: bonds (distance) C4'-P energy: -121.781 bonds (distance) P-C4' energy: -126.421 flat angles C4'-P-C4' energy: -148.363 flat angles P-C4'-P energy: -105.848 tors. eta vs tors. theta energy: -233.031 Dist. restrs. and SS energy: 9.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -2386.031262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.031262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.329818 (E_RNA) where: Base-Base interactions energy: -1701.228 where: short stacking energy: -707.105 Base-Backbone interact. energy: -1.875 local terms energy: -689.227024 where: bonds (distance) C4'-P energy: -126.947 bonds (distance) P-C4' energy: -120.400 flat angles C4'-P-C4' energy: -143.210 flat angles P-C4'-P energy: -90.145 tors. eta vs tors. theta energy: -208.525 Dist. restrs. and SS energy: 6.299 (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: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -2361.507568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.507568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.715386 (E_RNA) where: Base-Base interactions energy: -1685.247 where: short stacking energy: -707.984 Base-Backbone interact. energy: -0.857 local terms energy: -678.612165 where: bonds (distance) C4'-P energy: -108.337 bonds (distance) P-C4' energy: -127.309 flat angles C4'-P-C4' energy: -136.030 flat angles P-C4'-P energy: -94.430 tors. eta vs tors. theta energy: -212.506 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -2221.820059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.820059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.792184 (E_RNA) where: Base-Base interactions energy: -1629.149 where: short stacking energy: -668.377 Base-Backbone interact. energy: -2.161 local terms energy: -605.482497 where: bonds (distance) C4'-P energy: -102.352 bonds (distance) P-C4' energy: -107.182 flat angles C4'-P-C4' energy: -136.453 flat angles P-C4'-P energy: -73.333 tors. eta vs tors. theta energy: -186.162 Dist. restrs. and SS energy: 14.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -2100.010299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.010299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.847799 (E_RNA) where: Base-Base interactions energy: -1495.374 where: short stacking energy: -619.289 Base-Backbone interact. energy: -1.764 local terms energy: -628.709875 where: bonds (distance) C4'-P energy: -125.422 bonds (distance) P-C4' energy: -121.644 flat angles C4'-P-C4' energy: -124.400 flat angles P-C4'-P energy: -78.532 tors. eta vs tors. theta energy: -178.712 Dist. restrs. and SS energy: 25.837 (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: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2809.784775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.784775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.380527 (E_RNA) where: Base-Base interactions energy: -2007.329 where: short stacking energy: -836.637 Base-Backbone interact. energy: -2.672 local terms energy: -804.379250 where: bonds (distance) C4'-P energy: -143.166 bonds (distance) P-C4' energy: -139.603 flat angles C4'-P-C4' energy: -163.246 flat angles P-C4'-P energy: -113.684 tors. eta vs tors. theta energy: -244.680 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2715.284655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.284655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.095195 (E_RNA) where: Base-Base interactions energy: -1927.197 where: short stacking energy: -798.177 Base-Backbone interact. energy: -1.704 local terms energy: -794.194706 where: bonds (distance) C4'-P energy: -119.237 bonds (distance) P-C4' energy: -147.772 flat angles C4'-P-C4' energy: -172.276 flat angles P-C4'-P energy: -111.850 tors. eta vs tors. theta energy: -243.059 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2671.783647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.783647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.545090 (E_RNA) where: Base-Base interactions energy: -1882.859 where: short stacking energy: -785.466 Base-Backbone interact. energy: -2.475 local terms energy: -789.211405 where: bonds (distance) C4'-P energy: -138.330 bonds (distance) P-C4' energy: -143.487 flat angles C4'-P-C4' energy: -158.525 flat angles P-C4'-P energy: -108.141 tors. eta vs tors. theta energy: -240.729 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2579.354912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.354912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.809809 (E_RNA) where: Base-Base interactions energy: -1843.354 where: short stacking energy: -742.822 Base-Backbone interact. energy: -1.757 local terms energy: -737.698940 where: bonds (distance) C4'-P energy: -117.360 bonds (distance) P-C4' energy: -133.200 flat angles C4'-P-C4' energy: -160.333 flat angles P-C4'-P energy: -103.023 tors. eta vs tors. theta energy: -223.782 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -2538.383528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.383528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.524944 (E_RNA) where: Base-Base interactions energy: -1828.187 where: short stacking energy: -741.689 Base-Backbone interact. energy: -2.844 local terms energy: -709.493643 where: bonds (distance) C4'-P energy: -113.765 bonds (distance) P-C4' energy: -140.691 flat angles C4'-P-C4' energy: -150.863 flat angles P-C4'-P energy: -94.824 tors. eta vs tors. theta energy: -209.350 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -2449.793041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.793041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.610638 (E_RNA) where: Base-Base interactions energy: -1764.450 where: short stacking energy: -764.295 Base-Backbone interact. energy: -1.810 local terms energy: -697.350050 where: bonds (distance) C4'-P energy: -106.773 bonds (distance) P-C4' energy: -107.527 flat angles C4'-P-C4' energy: -155.949 flat angles P-C4'-P energy: -93.067 tors. eta vs tors. theta energy: -234.033 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: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -2420.893000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.893000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.732734 (E_RNA) where: Base-Base interactions energy: -1770.017 where: short stacking energy: -723.921 Base-Backbone interact. energy: -1.067 local terms energy: -655.648760 where: bonds (distance) C4'-P energy: -113.489 bonds (distance) P-C4' energy: -113.693 flat angles C4'-P-C4' energy: -138.895 flat angles P-C4'-P energy: -81.750 tors. eta vs tors. theta energy: -207.822 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -2350.012704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.012704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.999711 (E_RNA) where: Base-Base interactions energy: -1703.892 where: short stacking energy: -695.903 Base-Backbone interact. energy: -2.629 local terms energy: -648.478157 where: bonds (distance) C4'-P energy: -107.312 bonds (distance) P-C4' energy: -108.206 flat angles C4'-P-C4' energy: -148.971 flat angles P-C4'-P energy: -83.282 tors. eta vs tors. theta energy: -200.708 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -2232.919046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.919046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.177213 (E_RNA) where: Base-Base interactions energy: -1622.017 where: short stacking energy: -644.113 Base-Backbone interact. energy: -1.625 local terms energy: -627.535270 where: bonds (distance) C4'-P energy: -100.278 bonds (distance) P-C4' energy: -124.283 flat angles C4'-P-C4' energy: -129.464 flat angles P-C4'-P energy: -81.515 tors. eta vs tors. theta energy: -191.995 Dist. restrs. and SS energy: 18.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -2156.599035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.599035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.746999 (E_RNA) where: Base-Base interactions energy: -1581.533 where: short stacking energy: -632.231 Base-Backbone interact. energy: 0.087 local terms energy: -595.301549 where: bonds (distance) C4'-P energy: -91.311 bonds (distance) P-C4' energy: -112.005 flat angles C4'-P-C4' energy: -126.517 flat angles P-C4'-P energy: -84.619 tors. eta vs tors. theta energy: -180.850 Dist. restrs. and SS energy: 20.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2810.888833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.888833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.845965 (E_RNA) where: Base-Base interactions energy: -2000.390 where: short stacking energy: -832.657 Base-Backbone interact. energy: -4.247 local terms energy: -810.209665 where: bonds (distance) C4'-P energy: -142.792 bonds (distance) P-C4' energy: -131.990 flat angles C4'-P-C4' energy: -166.574 flat angles P-C4'-P energy: -118.426 tors. eta vs tors. theta energy: -250.427 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2707.854038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.854038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.180426 (E_RNA) where: Base-Base interactions energy: -1907.963 where: short stacking energy: -791.295 Base-Backbone interact. energy: -1.883 local terms energy: -806.333584 where: bonds (distance) C4'-P energy: -147.091 bonds (distance) P-C4' energy: -143.150 flat angles C4'-P-C4' energy: -159.169 flat angles P-C4'-P energy: -122.653 tors. eta vs tors. theta energy: -234.270 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2673.822834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.822834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.174093 (E_RNA) where: Base-Base interactions energy: -1927.421 where: short stacking energy: -780.737 Base-Backbone interact. energy: -0.668 local terms energy: -748.084935 where: bonds (distance) C4'-P energy: -134.353 bonds (distance) P-C4' energy: -125.331 flat angles C4'-P-C4' energy: -160.420 flat angles P-C4'-P energy: -102.743 tors. eta vs tors. theta energy: -225.239 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2606.661572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.661572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.935204 (E_RNA) where: Base-Base interactions energy: -1853.548 where: short stacking energy: -756.690 Base-Backbone interact. energy: -1.827 local terms energy: -753.560327 where: bonds (distance) C4'-P energy: -136.337 bonds (distance) P-C4' energy: -127.231 flat angles C4'-P-C4' energy: -155.512 flat angles P-C4'-P energy: -109.456 tors. eta vs tors. theta energy: -225.025 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2497.863739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.863739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.035685 (E_RNA) where: Base-Base interactions energy: -1789.945 where: short stacking energy: -725.104 Base-Backbone interact. energy: -2.110 local terms energy: -711.980248 where: bonds (distance) C4'-P energy: -108.088 bonds (distance) P-C4' energy: -145.635 flat angles C4'-P-C4' energy: -154.401 flat angles P-C4'-P energy: -102.855 tors. eta vs tors. theta energy: -201.001 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -2448.000628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.000628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.613448 (E_RNA) where: Base-Base interactions energy: -1724.971 where: short stacking energy: -725.418 Base-Backbone interact. energy: -1.435 local terms energy: -730.207116 where: bonds (distance) C4'-P energy: -133.091 bonds (distance) P-C4' energy: -137.118 flat angles C4'-P-C4' energy: -151.541 flat angles P-C4'-P energy: -92.054 tors. eta vs tors. theta energy: -216.403 Dist. restrs. and SS energy: 8.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -2417.757644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.757644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.458268 (E_RNA) where: Base-Base interactions energy: -1715.384 where: short stacking energy: -717.835 Base-Backbone interact. energy: -1.099 local terms energy: -704.974906 where: bonds (distance) C4'-P energy: -131.479 bonds (distance) P-C4' energy: -128.533 flat angles C4'-P-C4' energy: -138.822 flat angles P-C4'-P energy: -90.125 tors. eta vs tors. theta energy: -216.016 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -2343.069593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.069593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.582425 (E_RNA) where: Base-Base interactions energy: -1682.657 where: short stacking energy: -694.904 Base-Backbone interact. energy: -0.300 local terms energy: -666.624997 where: bonds (distance) C4'-P energy: -131.287 bonds (distance) P-C4' energy: -114.971 flat angles C4'-P-C4' energy: -138.956 flat angles P-C4'-P energy: -91.979 tors. eta vs tors. theta energy: -189.432 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -2198.070432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.070432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.011647 (E_RNA) where: Base-Base interactions energy: -1579.528 where: short stacking energy: -666.524 Base-Backbone interact. energy: 0.745 local terms energy: -634.228811 where: bonds (distance) C4'-P energy: -117.903 bonds (distance) P-C4' energy: -96.493 flat angles C4'-P-C4' energy: -148.469 flat angles P-C4'-P energy: -76.891 tors. eta vs tors. theta energy: -194.474 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: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -2101.503228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.503228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.517315 (E_RNA) where: Base-Base interactions energy: -1493.719 where: short stacking energy: -611.662 Base-Backbone interact. energy: -2.940 local terms energy: -621.858982 where: bonds (distance) C4'-P energy: -109.704 bonds (distance) P-C4' energy: -124.369 flat angles C4'-P-C4' energy: -127.569 flat angles P-C4'-P energy: -88.157 tors. eta vs tors. theta energy: -172.061 Dist. restrs. and SS energy: 17.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2810.379358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.379358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.464902 (E_RNA) where: Base-Base interactions energy: -1982.117 where: short stacking energy: -841.004 Base-Backbone interact. energy: -1.677 local terms energy: -829.670224 where: bonds (distance) C4'-P energy: -145.046 bonds (distance) P-C4' energy: -150.280 flat angles C4'-P-C4' energy: -170.493 flat angles P-C4'-P energy: -113.384 tors. eta vs tors. theta energy: -250.467 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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2732.168462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.168462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.866290 (E_RNA) where: Base-Base interactions energy: -1962.663 where: short stacking energy: -800.009 Base-Backbone interact. energy: 2.083 local terms energy: -773.286251 where: bonds (distance) C4'-P energy: -120.487 bonds (distance) P-C4' energy: -138.333 flat angles C4'-P-C4' energy: -167.751 flat angles P-C4'-P energy: -113.390 tors. eta vs tors. theta energy: -233.326 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2681.324049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.324049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.749503 (E_RNA) where: Base-Base interactions energy: -1932.779 where: short stacking energy: -798.056 Base-Backbone interact. energy: -1.676 local terms energy: -756.294730 where: bonds (distance) C4'-P energy: -119.903 bonds (distance) P-C4' energy: -127.724 flat angles C4'-P-C4' energy: -161.824 flat angles P-C4'-P energy: -112.595 tors. eta vs tors. theta energy: -234.248 Dist. restrs. and SS energy: 9.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2627.937646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.937646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.365319 (E_RNA) where: Base-Base interactions energy: -1908.466 where: short stacking energy: -801.536 Base-Backbone interact. energy: -2.288 local terms energy: -720.611303 where: bonds (distance) C4'-P energy: -124.842 bonds (distance) P-C4' energy: -126.613 flat angles C4'-P-C4' energy: -140.593 flat angles P-C4'-P energy: -99.141 tors. eta vs tors. theta energy: -229.422 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2521.781791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.781791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.235826 (E_RNA) where: Base-Base interactions energy: -1811.937 where: short stacking energy: -750.236 Base-Backbone interact. energy: -0.412 local terms energy: -712.887131 where: bonds (distance) C4'-P energy: -128.993 bonds (distance) P-C4' energy: -121.701 flat angles C4'-P-C4' energy: -158.943 flat angles P-C4'-P energy: -92.598 tors. eta vs tors. theta energy: -210.651 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -2461.430857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.430857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.577746 (E_RNA) where: Base-Base interactions energy: -1783.123 where: short stacking energy: -752.074 Base-Backbone interact. energy: -1.465 local terms energy: -686.989713 where: bonds (distance) C4'-P energy: -100.674 bonds (distance) P-C4' energy: -125.161 flat angles C4'-P-C4' energy: -145.532 flat angles P-C4'-P energy: -90.510 tors. eta vs tors. theta energy: -225.114 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -2454.946995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.946995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.481420 (E_RNA) where: Base-Base interactions energy: -1777.475 where: short stacking energy: -711.575 Base-Backbone interact. energy: -1.094 local terms energy: -680.913047 where: bonds (distance) C4'-P energy: -120.302 bonds (distance) P-C4' energy: -98.951 flat angles C4'-P-C4' energy: -138.426 flat angles P-C4'-P energy: -98.679 tors. eta vs tors. theta energy: -224.555 Dist. restrs. and SS energy: 4.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -2361.989148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.989148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.649095 (E_RNA) where: Base-Base interactions energy: -1700.921 where: short stacking energy: -704.438 Base-Backbone interact. energy: -1.074 local terms energy: -663.654906 where: bonds (distance) C4'-P energy: -109.204 bonds (distance) P-C4' energy: -114.501 flat angles C4'-P-C4' energy: -140.525 flat angles P-C4'-P energy: -93.658 tors. eta vs tors. theta energy: -205.766 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -2178.108769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.108769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.916731 (E_RNA) where: Base-Base interactions energy: -1600.155 where: short stacking energy: -666.327 Base-Backbone interact. energy: -3.881 local terms energy: -590.879982 where: bonds (distance) C4'-P energy: -101.730 bonds (distance) P-C4' energy: -110.196 flat angles C4'-P-C4' energy: -113.156 flat angles P-C4'-P energy: -91.400 tors. eta vs tors. theta energy: -174.397 Dist. restrs. and SS energy: 16.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -2162.936676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.936676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.814852 (E_RNA) where: Base-Base interactions energy: -1560.246 where: short stacking energy: -637.244 Base-Backbone interact. energy: -1.193 local terms energy: -611.375756 where: bonds (distance) C4'-P energy: -101.176 bonds (distance) P-C4' energy: -111.544 flat angles C4'-P-C4' energy: -135.007 flat angles P-C4'-P energy: -81.172 tors. eta vs tors. theta energy: -182.477 Dist. restrs. and SS energy: 9.878 (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: 298 Temperature: 0.900000 Total energy: -2800.384101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.384101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.634587 (E_RNA) where: Base-Base interactions energy: -2003.392 where: short stacking energy: -816.487 Base-Backbone interact. energy: -2.852 local terms energy: -798.391033 where: bonds (distance) C4'-P energy: -137.270 bonds (distance) P-C4' energy: -148.180 flat angles C4'-P-C4' energy: -159.068 flat angles P-C4'-P energy: -112.429 tors. eta vs tors. theta energy: -241.445 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2716.287321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.287321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.190398 (E_RNA) where: Base-Base interactions energy: -1941.875 where: short stacking energy: -815.215 Base-Backbone interact. energy: -2.071 local terms energy: -775.244093 where: bonds (distance) C4'-P energy: -130.796 bonds (distance) P-C4' energy: -147.860 flat angles C4'-P-C4' energy: -158.479 flat angles P-C4'-P energy: -107.560 tors. eta vs tors. theta energy: -230.549 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2657.922558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.922558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.565776 (E_RNA) where: Base-Base interactions energy: -1894.419 where: short stacking energy: -778.854 Base-Backbone interact. energy: -2.960 local terms energy: -769.186773 where: bonds (distance) C4'-P energy: -136.088 bonds (distance) P-C4' energy: -132.463 flat angles C4'-P-C4' energy: -151.550 flat angles P-C4'-P energy: -121.687 tors. eta vs tors. theta energy: -227.398 Dist. restrs. and SS energy: 8.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2616.274836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.274836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.613730 (E_RNA) where: Base-Base interactions energy: -1876.587 where: short stacking energy: -765.821 Base-Backbone interact. energy: -3.041 local terms energy: -739.985974 where: bonds (distance) C4'-P energy: -115.914 bonds (distance) P-C4' energy: -119.763 flat angles C4'-P-C4' energy: -153.996 flat angles P-C4'-P energy: -122.360 tors. eta vs tors. theta energy: -227.954 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: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2525.458688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.458688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.773154 (E_RNA) where: Base-Base interactions energy: -1807.939 where: short stacking energy: -748.785 Base-Backbone interact. energy: -0.018 local terms energy: -723.816396 where: bonds (distance) C4'-P energy: -137.378 bonds (distance) P-C4' energy: -115.844 flat angles C4'-P-C4' energy: -150.464 flat angles P-C4'-P energy: -103.179 tors. eta vs tors. theta energy: -216.951 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -2483.637900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.637900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.110301 (E_RNA) where: Base-Base interactions energy: -1777.650 where: short stacking energy: -761.054 Base-Backbone interact. energy: 0.629 local terms energy: -716.089533 where: bonds (distance) C4'-P energy: -107.496 bonds (distance) P-C4' energy: -132.436 flat angles C4'-P-C4' energy: -149.108 flat angles P-C4'-P energy: -113.054 tors. eta vs tors. theta energy: -213.996 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: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -2409.126150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.126150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.576170 (E_RNA) where: Base-Base interactions energy: -1763.227 where: short stacking energy: -713.753 Base-Backbone interact. energy: -1.364 local terms energy: -647.985218 where: bonds (distance) C4'-P energy: -122.663 bonds (distance) P-C4' energy: -107.383 flat angles C4'-P-C4' energy: -132.774 flat angles P-C4'-P energy: -83.336 tors. eta vs tors. theta energy: -201.829 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -2335.722466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.722466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.603926 (E_RNA) where: Base-Base interactions energy: -1688.459 where: short stacking energy: -691.016 Base-Backbone interact. energy: -2.974 local terms energy: -649.170604 where: bonds (distance) C4'-P energy: -88.983 bonds (distance) P-C4' energy: -134.298 flat angles C4'-P-C4' energy: -136.849 flat angles P-C4'-P energy: -88.589 tors. eta vs tors. theta energy: -200.452 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -2239.617108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.617108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.281470 (E_RNA) where: Base-Base interactions energy: -1593.234 where: short stacking energy: -656.934 Base-Backbone interact. energy: 0.777 local terms energy: -661.824122 where: bonds (distance) C4'-P energy: -118.955 bonds (distance) P-C4' energy: -110.304 flat angles C4'-P-C4' energy: -147.385 flat angles P-C4'-P energy: -93.821 tors. eta vs tors. theta energy: -191.358 Dist. restrs. and SS energy: 14.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -2139.849206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.849206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.134569 (E_RNA) where: Base-Base interactions energy: -1548.933 where: short stacking energy: -651.102 Base-Backbone interact. energy: -0.086 local terms energy: -598.115395 where: bonds (distance) C4'-P energy: -108.844 bonds (distance) P-C4' energy: -110.502 flat angles C4'-P-C4' energy: -125.678 flat angles P-C4'-P energy: -77.186 tors. eta vs tors. theta energy: -175.905 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: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2795.319467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.319467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.958475 (E_RNA) where: Base-Base interactions energy: -1999.455 where: short stacking energy: -822.018 Base-Backbone interact. energy: -0.373 local terms energy: -798.130980 where: bonds (distance) C4'-P energy: -142.475 bonds (distance) P-C4' energy: -136.867 flat angles C4'-P-C4' energy: -165.964 flat angles P-C4'-P energy: -121.167 tors. eta vs tors. theta energy: -231.658 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2722.208544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.208544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.627459 (E_RNA) where: Base-Base interactions energy: -1959.293 where: short stacking energy: -823.726 Base-Backbone interact. energy: -1.929 local terms energy: -764.406164 where: bonds (distance) C4'-P energy: -128.955 bonds (distance) P-C4' energy: -136.778 flat angles C4'-P-C4' energy: -160.584 flat angles P-C4'-P energy: -99.052 tors. eta vs tors. theta energy: -239.037 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2711.160637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.160637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.819919 (E_RNA) where: Base-Base interactions energy: -1956.932 where: short stacking energy: -815.111 Base-Backbone interact. energy: -2.706 local terms energy: -761.181294 where: bonds (distance) C4'-P energy: -130.990 bonds (distance) P-C4' energy: -134.788 flat angles C4'-P-C4' energy: -152.386 flat angles P-C4'-P energy: -108.818 tors. eta vs tors. theta energy: -234.200 Dist. restrs. and SS energy: 9.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2599.182415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.182415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.590977 (E_RNA) where: Base-Base interactions energy: -1838.617 where: short stacking energy: -770.430 Base-Backbone interact. energy: 1.841 local terms energy: -766.814928 where: bonds (distance) C4'-P energy: -126.915 bonds (distance) P-C4' energy: -131.975 flat angles C4'-P-C4' energy: -166.890 flat angles P-C4'-P energy: -113.299 tors. eta vs tors. theta energy: -227.737 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2534.710302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.710302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.635939 (E_RNA) where: Base-Base interactions energy: -1823.446 where: short stacking energy: -754.260 Base-Backbone interact. energy: -1.596 local terms energy: -711.593771 where: bonds (distance) C4'-P energy: -120.043 bonds (distance) P-C4' energy: -124.944 flat angles C4'-P-C4' energy: -164.295 flat angles P-C4'-P energy: -85.670 tors. eta vs tors. theta energy: -216.642 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -2446.718568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.718568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.577595 (E_RNA) where: Base-Base interactions energy: -1739.840 where: short stacking energy: -753.977 Base-Backbone interact. energy: -2.260 local terms energy: -713.477384 where: bonds (distance) C4'-P energy: -111.991 bonds (distance) P-C4' energy: -128.176 flat angles C4'-P-C4' energy: -148.974 flat angles P-C4'-P energy: -109.587 tors. eta vs tors. theta energy: -214.749 Dist. restrs. and SS energy: 8.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -2445.745337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.745337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.288028 (E_RNA) where: Base-Base interactions energy: -1720.517 where: short stacking energy: -719.734 Base-Backbone interact. energy: -2.141 local terms energy: -726.630720 where: bonds (distance) C4'-P energy: -121.058 bonds (distance) P-C4' energy: -130.967 flat angles C4'-P-C4' energy: -153.150 flat angles P-C4'-P energy: -97.234 tors. eta vs tors. theta energy: -224.222 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -2267.407487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.407487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.648256 (E_RNA) where: Base-Base interactions energy: -1612.259 where: short stacking energy: -672.171 Base-Backbone interact. energy: -0.253 local terms energy: -672.136337 where: bonds (distance) C4'-P energy: -121.747 bonds (distance) P-C4' energy: -115.880 flat angles C4'-P-C4' energy: -154.428 flat angles P-C4'-P energy: -86.517 tors. eta vs tors. theta energy: -193.564 Dist. restrs. and SS energy: 17.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -2282.260737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.260737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.839001 (E_RNA) where: Base-Base interactions energy: -1659.244 where: short stacking energy: -685.248 Base-Backbone interact. energy: 2.902 local terms energy: -629.497178 where: bonds (distance) C4'-P energy: -110.586 bonds (distance) P-C4' energy: -110.288 flat angles C4'-P-C4' energy: -131.328 flat angles P-C4'-P energy: -85.175 tors. eta vs tors. theta energy: -192.120 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -2178.338543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.338543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.360088 (E_RNA) where: Base-Base interactions energy: -1549.243 where: short stacking energy: -626.404 Base-Backbone interact. energy: -1.169 local terms energy: -635.948197 where: bonds (distance) C4'-P energy: -103.094 bonds (distance) P-C4' energy: -132.357 flat angles C4'-P-C4' energy: -120.818 flat angles P-C4'-P energy: -94.351 tors. eta vs tors. theta energy: -185.328 Dist. restrs. and SS energy: 8.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2799.234677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.234677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.946916 (E_RNA) where: Base-Base interactions energy: -2013.702 where: short stacking energy: -825.450 Base-Backbone interact. energy: -0.426 local terms energy: -787.819670 where: bonds (distance) C4'-P energy: -141.096 bonds (distance) P-C4' energy: -149.236 flat angles C4'-P-C4' energy: -160.771 flat angles P-C4'-P energy: -102.185 tors. eta vs tors. theta energy: -234.531 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2711.172753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.172753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.570272 (E_RNA) where: Base-Base interactions energy: -1928.011 where: short stacking energy: -809.172 Base-Backbone interact. energy: -2.683 local terms energy: -783.875670 where: bonds (distance) C4'-P energy: -135.621 bonds (distance) P-C4' energy: -140.517 flat angles C4'-P-C4' energy: -158.171 flat angles P-C4'-P energy: -107.120 tors. eta vs tors. theta energy: -242.446 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2705.121418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.121418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.557538 (E_RNA) where: Base-Base interactions energy: -1919.581 where: short stacking energy: -791.036 Base-Backbone interact. energy: -2.206 local terms energy: -790.770578 where: bonds (distance) C4'-P energy: -134.025 bonds (distance) P-C4' energy: -150.676 flat angles C4'-P-C4' energy: -153.830 flat angles P-C4'-P energy: -115.202 tors. eta vs tors. theta energy: -237.038 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2584.541184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.541184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.697760 (E_RNA) where: Base-Base interactions energy: -1844.135 where: short stacking energy: -762.171 Base-Backbone interact. energy: -0.606 local terms energy: -743.957384 where: bonds (distance) C4'-P energy: -120.377 bonds (distance) P-C4' energy: -136.292 flat angles C4'-P-C4' energy: -157.376 flat angles P-C4'-P energy: -112.575 tors. eta vs tors. theta energy: -217.338 Dist. restrs. and SS energy: 4.157 (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: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2525.492901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.492901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.414532 (E_RNA) where: Base-Base interactions energy: -1816.593 where: short stacking energy: -784.477 Base-Backbone interact. energy: -0.270 local terms energy: -714.551207 where: bonds (distance) C4'-P energy: -123.921 bonds (distance) P-C4' energy: -129.397 flat angles C4'-P-C4' energy: -146.591 flat angles P-C4'-P energy: -87.826 tors. eta vs tors. theta energy: -226.816 Dist. restrs. and SS energy: 5.922 (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: 300 Temperature: 1.150000 Total energy: -2432.487779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.487779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.115773 (E_RNA) where: Base-Base interactions energy: -1718.444 where: short stacking energy: -737.452 Base-Backbone interact. energy: -3.118 local terms energy: -726.553710 where: bonds (distance) C4'-P energy: -130.543 bonds (distance) P-C4' energy: -127.616 flat angles C4'-P-C4' energy: -151.797 flat angles P-C4'-P energy: -95.073 tors. eta vs tors. theta energy: -221.525 Dist. restrs. and SS energy: 15.628 (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: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -2451.352445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.352445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.042607 (E_RNA) where: Base-Base interactions energy: -1742.718 where: short stacking energy: -710.507 Base-Backbone interact. energy: -1.984 local terms energy: -710.340313 where: bonds (distance) C4'-P energy: -132.616 bonds (distance) P-C4' energy: -117.616 flat angles C4'-P-C4' energy: -152.701 flat angles P-C4'-P energy: -94.972 tors. eta vs tors. theta energy: -212.434 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -2280.054125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.054125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.372423 (E_RNA) where: Base-Base interactions energy: -1623.754 where: short stacking energy: -676.946 Base-Backbone interact. energy: -1.948 local terms energy: -671.671284 where: bonds (distance) C4'-P energy: -110.250 bonds (distance) P-C4' energy: -130.170 flat angles C4'-P-C4' energy: -141.481 flat angles P-C4'-P energy: -84.661 tors. eta vs tors. theta energy: -205.109 Dist. restrs. and SS energy: 17.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -2270.640304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.640304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.024369 (E_RNA) where: Base-Base interactions energy: -1653.145 where: short stacking energy: -667.733 Base-Backbone interact. energy: -0.420 local terms energy: -620.459463 where: bonds (distance) C4'-P energy: -107.249 bonds (distance) P-C4' energy: -123.234 flat angles C4'-P-C4' energy: -120.611 flat angles P-C4'-P energy: -86.970 tors. eta vs tors. theta energy: -182.395 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -2122.427514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.427514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.157683 (E_RNA) where: Base-Base interactions energy: -1550.509 where: short stacking energy: -636.749 Base-Backbone interact. energy: -1.377 local terms energy: -581.271921 where: bonds (distance) C4'-P energy: -104.315 bonds (distance) P-C4' energy: -105.532 flat angles C4'-P-C4' energy: -127.149 flat angles P-C4'-P energy: -66.468 tors. eta vs tors. theta energy: -177.807 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: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2763.845149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.845149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.839040 (E_RNA) where: Base-Base interactions energy: -1997.098 where: short stacking energy: -802.977 Base-Backbone interact. energy: -2.400 local terms energy: -768.340761 where: bonds (distance) C4'-P energy: -140.126 bonds (distance) P-C4' energy: -136.695 flat angles C4'-P-C4' energy: -159.452 flat angles P-C4'-P energy: -102.222 tors. eta vs tors. theta energy: -229.846 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2734.164124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.164124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.865687 (E_RNA) where: Base-Base interactions energy: -1939.960 where: short stacking energy: -814.649 Base-Backbone interact. energy: -0.577 local terms energy: -804.328728 where: bonds (distance) C4'-P energy: -150.246 bonds (distance) P-C4' energy: -145.642 flat angles C4'-P-C4' energy: -161.001 flat angles P-C4'-P energy: -117.703 tors. eta vs tors. theta energy: -229.737 Dist. restrs. and SS energy: 10.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2655.311450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.311450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.079253 (E_RNA) where: Base-Base interactions energy: -1903.852 where: short stacking energy: -792.279 Base-Backbone interact. energy: -1.234 local terms energy: -752.993810 where: bonds (distance) C4'-P energy: -141.019 bonds (distance) P-C4' energy: -129.442 flat angles C4'-P-C4' energy: -150.500 flat angles P-C4'-P energy: -110.871 tors. eta vs tors. theta energy: -221.162 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2572.210335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.210335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.258852 (E_RNA) where: Base-Base interactions energy: -1837.320 where: short stacking energy: -778.436 Base-Backbone interact. energy: -1.376 local terms energy: -738.562008 where: bonds (distance) C4'-P energy: -133.199 bonds (distance) P-C4' energy: -136.350 flat angles C4'-P-C4' energy: -155.382 flat angles P-C4'-P energy: -96.366 tors. eta vs tors. theta energy: -217.265 Dist. restrs. and SS energy: 5.049 (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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2552.317949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.317949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.235994 (E_RNA) where: Base-Base interactions energy: -1839.465 where: short stacking energy: -779.473 Base-Backbone interact. energy: 1.998 local terms energy: -722.769079 where: bonds (distance) C4'-P energy: -120.299 bonds (distance) P-C4' energy: -123.795 flat angles C4'-P-C4' energy: -157.800 flat angles P-C4'-P energy: -91.277 tors. eta vs tors. theta energy: -229.598 Dist. restrs. and SS energy: 7.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -2427.652388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.652388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.937257 (E_RNA) where: Base-Base interactions energy: -1730.306 where: short stacking energy: -736.760 Base-Backbone interact. energy: -1.437 local terms energy: -708.193884 where: bonds (distance) C4'-P energy: -123.407 bonds (distance) P-C4' energy: -128.475 flat angles C4'-P-C4' energy: -139.999 flat angles P-C4'-P energy: -103.509 tors. eta vs tors. theta energy: -212.804 Dist. restrs. and SS energy: 12.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -2396.319396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.319396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.358377 (E_RNA) where: Base-Base interactions energy: -1723.679 where: short stacking energy: -708.509 Base-Backbone interact. energy: -4.140 local terms energy: -673.539137 where: bonds (distance) C4'-P energy: -111.823 bonds (distance) P-C4' energy: -125.154 flat angles C4'-P-C4' energy: -140.409 flat angles P-C4'-P energy: -87.111 tors. eta vs tors. theta energy: -209.043 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: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -2315.083373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.083373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.378287 (E_RNA) where: Base-Base interactions energy: -1642.993 where: short stacking energy: -688.868 Base-Backbone interact. energy: 0.299 local terms energy: -676.684397 where: bonds (distance) C4'-P energy: -129.168 bonds (distance) P-C4' energy: -118.391 flat angles C4'-P-C4' energy: -151.017 flat angles P-C4'-P energy: -83.252 tors. eta vs tors. theta energy: -194.856 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -2224.077894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.077894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.754812 (E_RNA) where: Base-Base interactions energy: -1595.571 where: short stacking energy: -651.213 Base-Backbone interact. energy: -2.544 local terms energy: -639.639890 where: bonds (distance) C4'-P energy: -122.142 bonds (distance) P-C4' energy: -82.726 flat angles C4'-P-C4' energy: -141.216 flat angles P-C4'-P energy: -93.444 tors. eta vs tors. theta energy: -200.112 Dist. restrs. and SS energy: 13.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -2118.941662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.941662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.457404 (E_RNA) where: Base-Base interactions energy: -1515.525 where: short stacking energy: -613.657 Base-Backbone interact. energy: -3.875 local terms energy: -616.057444 where: bonds (distance) C4'-P energy: -100.701 bonds (distance) P-C4' energy: -126.143 flat angles C4'-P-C4' energy: -125.455 flat angles P-C4'-P energy: -78.254 tors. eta vs tors. theta energy: -185.505 Dist. restrs. and SS energy: 16.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2768.462746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.462746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.613058 (E_RNA) where: Base-Base interactions energy: -1981.659 where: short stacking energy: -804.977 Base-Backbone interact. energy: -5.410 local terms energy: -784.543415 where: bonds (distance) C4'-P energy: -129.763 bonds (distance) P-C4' energy: -140.902 flat angles C4'-P-C4' energy: -164.548 flat angles P-C4'-P energy: -116.718 tors. eta vs tors. theta energy: -232.613 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2713.931953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.931953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.924167 (E_RNA) where: Base-Base interactions energy: -1937.268 where: short stacking energy: -806.124 Base-Backbone interact. energy: 3.114 local terms energy: -788.770266 where: bonds (distance) C4'-P energy: -134.832 bonds (distance) P-C4' energy: -143.323 flat angles C4'-P-C4' energy: -169.977 flat angles P-C4'-P energy: -114.486 tors. eta vs tors. theta energy: -226.153 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2648.613603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.613603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.319231 (E_RNA) where: Base-Base interactions energy: -1897.580 where: short stacking energy: -792.175 Base-Backbone interact. energy: -0.955 local terms energy: -752.784376 where: bonds (distance) C4'-P energy: -128.116 bonds (distance) P-C4' energy: -118.634 flat angles C4'-P-C4' energy: -166.346 flat angles P-C4'-P energy: -102.245 tors. eta vs tors. theta energy: -237.444 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2597.001243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.001243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.388030 (E_RNA) where: Base-Base interactions energy: -1869.126 where: short stacking energy: -783.092 Base-Backbone interact. energy: -2.570 local terms energy: -730.692866 where: bonds (distance) C4'-P energy: -127.062 bonds (distance) P-C4' energy: -130.755 flat angles C4'-P-C4' energy: -152.173 flat angles P-C4'-P energy: -96.137 tors. eta vs tors. theta energy: -224.566 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -2509.956017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.956017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.248562 (E_RNA) where: Base-Base interactions energy: -1795.066 where: short stacking energy: -771.133 Base-Backbone interact. energy: -2.071 local terms energy: -716.111851 where: bonds (distance) C4'-P energy: -113.285 bonds (distance) P-C4' energy: -140.697 flat angles C4'-P-C4' energy: -150.144 flat angles P-C4'-P energy: -105.445 tors. eta vs tors. theta energy: -206.541 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -2457.209724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.209724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.516229 (E_RNA) where: Base-Base interactions energy: -1771.244 where: short stacking energy: -731.712 Base-Backbone interact. energy: -4.077 local terms energy: -693.195228 where: bonds (distance) C4'-P energy: -110.408 bonds (distance) P-C4' energy: -132.284 flat angles C4'-P-C4' energy: -144.026 flat angles P-C4'-P energy: -84.768 tors. eta vs tors. theta energy: -221.709 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: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -2333.347929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.347929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.675471 (E_RNA) where: Base-Base interactions energy: -1638.613 where: short stacking energy: -688.863 Base-Backbone interact. energy: -1.623 local terms energy: -699.438743 where: bonds (distance) C4'-P energy: -125.878 bonds (distance) P-C4' energy: -132.335 flat angles C4'-P-C4' energy: -143.882 flat angles P-C4'-P energy: -99.669 tors. eta vs tors. theta energy: -197.675 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -2341.487990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.487990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.945296 (E_RNA) where: Base-Base interactions energy: -1695.982 where: short stacking energy: -693.907 Base-Backbone interact. energy: 0.679 local terms energy: -651.642288 where: bonds (distance) C4'-P energy: -104.267 bonds (distance) P-C4' energy: -111.871 flat angles C4'-P-C4' energy: -152.347 flat angles P-C4'-P energy: -83.377 tors. eta vs tors. theta energy: -199.781 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -2233.945988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.945988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.731345 (E_RNA) where: Base-Base interactions energy: -1632.139 where: short stacking energy: -690.523 Base-Backbone interact. energy: -2.900 local terms energy: -617.692599 where: bonds (distance) C4'-P energy: -89.468 bonds (distance) P-C4' energy: -107.971 flat angles C4'-P-C4' energy: -146.560 flat angles P-C4'-P energy: -83.284 tors. eta vs tors. theta energy: -190.410 Dist. restrs. and SS energy: 18.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -2059.112323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.112323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.603761 (E_RNA) where: Base-Base interactions energy: -1494.062 where: short stacking energy: -610.131 Base-Backbone interact. energy: -2.856 local terms energy: -578.686415 where: bonds (distance) C4'-P energy: -110.619 bonds (distance) P-C4' energy: -92.454 flat angles C4'-P-C4' energy: -129.330 flat angles P-C4'-P energy: -76.582 tors. eta vs tors. theta energy: -169.701 Dist. restrs. and SS energy: 16.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2778.833406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.833406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.543782 (E_RNA) where: Base-Base interactions energy: -1970.465 where: short stacking energy: -792.405 Base-Backbone interact. energy: -2.589 local terms energy: -809.489952 where: bonds (distance) C4'-P energy: -139.982 bonds (distance) P-C4' energy: -155.921 flat angles C4'-P-C4' energy: -165.684 flat angles P-C4'-P energy: -110.102 tors. eta vs tors. theta energy: -237.800 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2727.810949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.810949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.077509 (E_RNA) where: Base-Base interactions energy: -1956.528 where: short stacking energy: -802.944 Base-Backbone interact. energy: -0.879 local terms energy: -779.670493 where: bonds (distance) C4'-P energy: -132.830 bonds (distance) P-C4' energy: -134.588 flat angles C4'-P-C4' energy: -157.886 flat angles P-C4'-P energy: -122.978 tors. eta vs tors. theta energy: -231.389 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2689.495567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.495567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.362447 (E_RNA) where: Base-Base interactions energy: -1905.524 where: short stacking energy: -792.360 Base-Backbone interact. energy: -0.925 local terms energy: -785.913686 where: bonds (distance) C4'-P energy: -129.031 bonds (distance) P-C4' energy: -137.642 flat angles C4'-P-C4' energy: -166.456 flat angles P-C4'-P energy: -115.518 tors. eta vs tors. theta energy: -237.267 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2604.032076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.032076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.101092 (E_RNA) where: Base-Base interactions energy: -1885.215 where: short stacking energy: -757.150 Base-Backbone interact. energy: -2.128 local terms energy: -719.757863 where: bonds (distance) C4'-P energy: -107.306 bonds (distance) P-C4' energy: -135.966 flat angles C4'-P-C4' energy: -156.074 flat angles P-C4'-P energy: -92.684 tors. eta vs tors. theta energy: -227.728 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -2527.280380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.280380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.278479 (E_RNA) where: Base-Base interactions energy: -1809.390 where: short stacking energy: -741.058 Base-Backbone interact. energy: -2.416 local terms energy: -717.472981 where: bonds (distance) C4'-P energy: -131.524 bonds (distance) P-C4' energy: -133.984 flat angles C4'-P-C4' energy: -152.154 flat angles P-C4'-P energy: -91.477 tors. eta vs tors. theta energy: -208.334 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -2400.243712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.243712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.412347 (E_RNA) where: Base-Base interactions energy: -1702.844 where: short stacking energy: -741.052 Base-Backbone interact. energy: -0.675 local terms energy: -705.893806 where: bonds (distance) C4'-P energy: -111.246 bonds (distance) P-C4' energy: -127.493 flat angles C4'-P-C4' energy: -157.816 flat angles P-C4'-P energy: -101.179 tors. eta vs tors. theta energy: -208.159 Dist. restrs. and SS energy: 9.169 (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: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -2376.421258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.421258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.545899 (E_RNA) where: Base-Base interactions energy: -1694.159 where: short stacking energy: -704.788 Base-Backbone interact. energy: -1.018 local terms energy: -686.369151 where: bonds (distance) C4'-P energy: -95.229 bonds (distance) P-C4' energy: -129.460 flat angles C4'-P-C4' energy: -147.224 flat angles P-C4'-P energy: -94.488 tors. eta vs tors. theta energy: -219.969 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: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -2358.954533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.954533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.072144 (E_RNA) where: Base-Base interactions energy: -1689.685 where: short stacking energy: -680.350 Base-Backbone interact. energy: 0.838 local terms energy: -676.224927 where: bonds (distance) C4'-P energy: -118.633 bonds (distance) P-C4' energy: -109.794 flat angles C4'-P-C4' energy: -140.947 flat angles P-C4'-P energy: -99.094 tors. eta vs tors. theta energy: -207.757 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -2240.055031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.055031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.227884 (E_RNA) where: Base-Base interactions energy: -1612.451 where: short stacking energy: -662.022 Base-Backbone interact. energy: 1.685 local terms energy: -643.461422 where: bonds (distance) C4'-P energy: -116.741 bonds (distance) P-C4' energy: -112.861 flat angles C4'-P-C4' energy: -153.622 flat angles P-C4'-P energy: -76.803 tors. eta vs tors. theta energy: -183.433 Dist. restrs. and SS energy: 14.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -2072.845675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.845675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.824808 (E_RNA) where: Base-Base interactions energy: -1513.981 where: short stacking energy: -610.910 Base-Backbone interact. energy: -3.184 local terms energy: -571.660003 where: bonds (distance) C4'-P energy: -87.837 bonds (distance) P-C4' energy: -84.456 flat angles C4'-P-C4' energy: -140.934 flat angles P-C4'-P energy: -86.560 tors. eta vs tors. theta energy: -171.873 Dist. restrs. and SS energy: 15.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2787.042268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.042268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.239458 (E_RNA) where: Base-Base interactions energy: -2011.092 where: short stacking energy: -834.859 Base-Backbone interact. energy: -2.841 local terms energy: -777.306390 where: bonds (distance) C4'-P energy: -136.210 bonds (distance) P-C4' energy: -135.597 flat angles C4'-P-C4' energy: -156.800 flat angles P-C4'-P energy: -115.486 tors. eta vs tors. theta energy: -233.213 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2720.026114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.026114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.448004 (E_RNA) where: Base-Base interactions energy: -1937.008 where: short stacking energy: -796.776 Base-Backbone interact. energy: -0.629 local terms energy: -790.810992 where: bonds (distance) C4'-P energy: -140.504 bonds (distance) P-C4' energy: -146.421 flat angles C4'-P-C4' energy: -161.018 flat angles P-C4'-P energy: -116.013 tors. eta vs tors. theta energy: -226.855 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2653.133991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.133991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.315077 (E_RNA) where: Base-Base interactions energy: -1867.291 where: short stacking energy: -779.628 Base-Backbone interact. energy: -2.843 local terms energy: -786.180920 where: bonds (distance) C4'-P energy: -130.896 bonds (distance) P-C4' energy: -147.431 flat angles C4'-P-C4' energy: -168.873 flat angles P-C4'-P energy: -108.289 tors. eta vs tors. theta energy: -230.693 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2627.084601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.084601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.206692 (E_RNA) where: Base-Base interactions energy: -1887.594 where: short stacking energy: -800.176 Base-Backbone interact. energy: -1.585 local terms energy: -742.028473 where: bonds (distance) C4'-P energy: -121.688 bonds (distance) P-C4' energy: -145.918 flat angles C4'-P-C4' energy: -147.735 flat angles P-C4'-P energy: -98.610 tors. eta vs tors. theta energy: -228.078 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -2541.202667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.202667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.691049 (E_RNA) where: Base-Base interactions energy: -1822.822 where: short stacking energy: -759.768 Base-Backbone interact. energy: -3.354 local terms energy: -717.514644 where: bonds (distance) C4'-P energy: -131.834 bonds (distance) P-C4' energy: -123.891 flat angles C4'-P-C4' energy: -152.446 flat angles P-C4'-P energy: -96.372 tors. eta vs tors. theta energy: -212.971 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -2475.262575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.262575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.133519 (E_RNA) where: Base-Base interactions energy: -1782.156 where: short stacking energy: -748.286 Base-Backbone interact. energy: -0.775 local terms energy: -705.203358 where: bonds (distance) C4'-P energy: -117.659 bonds (distance) P-C4' energy: -123.271 flat angles C4'-P-C4' energy: -147.742 flat angles P-C4'-P energy: -101.173 tors. eta vs tors. theta energy: -215.358 Dist. restrs. and SS energy: 12.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -2427.591259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.591259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.791273 (E_RNA) where: Base-Base interactions energy: -1735.872 where: short stacking energy: -715.876 Base-Backbone interact. energy: 0.288 local terms energy: -694.207108 where: bonds (distance) C4'-P energy: -126.392 bonds (distance) P-C4' energy: -128.640 flat angles C4'-P-C4' energy: -141.468 flat angles P-C4'-P energy: -82.447 tors. eta vs tors. theta energy: -215.261 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -2350.658413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.658413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.628408 (E_RNA) where: Base-Base interactions energy: -1667.259 where: short stacking energy: -709.377 Base-Backbone interact. energy: -1.930 local terms energy: -686.439011 where: bonds (distance) C4'-P energy: -107.516 bonds (distance) P-C4' energy: -115.051 flat angles C4'-P-C4' energy: -140.692 flat angles P-C4'-P energy: -110.519 tors. eta vs tors. theta energy: -212.661 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -2203.139160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.139160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.959247 (E_RNA) where: Base-Base interactions energy: -1587.863 where: short stacking energy: -638.917 Base-Backbone interact. energy: -2.663 local terms energy: -626.433172 where: bonds (distance) C4'-P energy: -111.748 bonds (distance) P-C4' energy: -103.081 flat angles C4'-P-C4' energy: -133.786 flat angles P-C4'-P energy: -89.616 tors. eta vs tors. theta energy: -188.202 Dist. restrs. and SS energy: 13.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -2113.078814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.078814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.774396 (E_RNA) where: Base-Base interactions energy: -1533.721 where: short stacking energy: -650.440 Base-Backbone interact. energy: -2.422 local terms energy: -587.631745 where: bonds (distance) C4'-P energy: -101.547 bonds (distance) P-C4' energy: -99.464 flat angles C4'-P-C4' energy: -134.886 flat angles P-C4'-P energy: -76.830 tors. eta vs tors. theta energy: -174.905 Dist. restrs. and SS energy: 10.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2777.733725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.733725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.980575 (E_RNA) where: Base-Base interactions energy: -1971.113 where: short stacking energy: -810.097 Base-Backbone interact. energy: -4.292 local terms energy: -806.575002 where: bonds (distance) C4'-P energy: -139.893 bonds (distance) P-C4' energy: -148.952 flat angles C4'-P-C4' energy: -169.476 flat angles P-C4'-P energy: -111.830 tors. eta vs tors. theta energy: -236.423 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2745.769106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.769106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.074589 (E_RNA) where: Base-Base interactions energy: -1964.956 where: short stacking energy: -812.801 Base-Backbone interact. energy: -1.708 local terms energy: -786.409949 where: bonds (distance) C4'-P energy: -138.920 bonds (distance) P-C4' energy: -132.687 flat angles C4'-P-C4' energy: -172.419 flat angles P-C4'-P energy: -109.090 tors. eta vs tors. theta energy: -233.294 Dist. restrs. and SS energy: 7.305 (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: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2645.372661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.372661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.695902 (E_RNA) where: Base-Base interactions energy: -1904.527 where: short stacking energy: -777.321 Base-Backbone interact. energy: -2.705 local terms energy: -741.464050 where: bonds (distance) C4'-P energy: -134.047 bonds (distance) P-C4' energy: -116.655 flat angles C4'-P-C4' energy: -157.026 flat angles P-C4'-P energy: -109.872 tors. eta vs tors. theta energy: -223.864 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2623.912017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.912017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.289346 (E_RNA) where: Base-Base interactions energy: -1839.665 where: short stacking energy: -753.258 Base-Backbone interact. energy: -0.904 local terms energy: -788.720335 where: bonds (distance) C4'-P energy: -147.219 bonds (distance) P-C4' energy: -145.376 flat angles C4'-P-C4' energy: -164.121 flat angles P-C4'-P energy: -107.748 tors. eta vs tors. theta energy: -224.256 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2516.502149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.502149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.920849 (E_RNA) where: Base-Base interactions energy: -1812.108 where: short stacking energy: -728.025 Base-Backbone interact. energy: -2.899 local terms energy: -707.913706 where: bonds (distance) C4'-P energy: -107.709 bonds (distance) P-C4' energy: -143.067 flat angles C4'-P-C4' energy: -157.158 flat angles P-C4'-P energy: -100.240 tors. eta vs tors. theta energy: -199.740 Dist. restrs. and SS energy: 6.419 (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: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -2482.921251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.921251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.388308 (E_RNA) where: Base-Base interactions energy: -1794.019 where: short stacking energy: -743.347 Base-Backbone interact. energy: -2.421 local terms energy: -688.949030 where: bonds (distance) C4'-P energy: -119.657 bonds (distance) P-C4' energy: -110.960 flat angles C4'-P-C4' energy: -131.175 flat angles P-C4'-P energy: -103.485 tors. eta vs tors. theta energy: -223.673 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -2377.355144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.355144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.393055 (E_RNA) where: Base-Base interactions energy: -1738.255 where: short stacking energy: -707.430 Base-Backbone interact. energy: -3.395 local terms energy: -643.742777 where: bonds (distance) C4'-P energy: -114.368 bonds (distance) P-C4' energy: -101.063 flat angles C4'-P-C4' energy: -139.729 flat angles P-C4'-P energy: -90.054 tors. eta vs tors. theta energy: -198.528 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -2353.201951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.201951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.771959 (E_RNA) where: Base-Base interactions energy: -1691.623 where: short stacking energy: -696.772 Base-Backbone interact. energy: 0.523 local terms energy: -665.671994 where: bonds (distance) C4'-P energy: -117.196 bonds (distance) P-C4' energy: -105.737 flat angles C4'-P-C4' energy: -148.259 flat angles P-C4'-P energy: -91.144 tors. eta vs tors. theta energy: -203.335 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -2210.495224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.495224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.191289 (E_RNA) where: Base-Base interactions energy: -1629.705 where: short stacking energy: -647.971 Base-Backbone interact. energy: 2.202 local terms energy: -599.688814 where: bonds (distance) C4'-P energy: -116.750 bonds (distance) P-C4' energy: -102.665 flat angles C4'-P-C4' energy: -130.148 flat angles P-C4'-P energy: -61.212 tors. eta vs tors. theta energy: -188.914 Dist. restrs. and SS energy: 16.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -2147.512303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.512303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.456622 (E_RNA) where: Base-Base interactions energy: -1567.962 where: short stacking energy: -656.004 Base-Backbone interact. energy: -2.829 local terms energy: -590.665772 where: bonds (distance) C4'-P energy: -115.580 bonds (distance) P-C4' energy: -98.240 flat angles C4'-P-C4' energy: -123.112 flat angles P-C4'-P energy: -83.458 tors. eta vs tors. theta energy: -170.277 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: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2788.723150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.723150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.378600 (E_RNA) where: Base-Base interactions energy: -1996.501 where: short stacking energy: -817.729 Base-Backbone interact. energy: -2.821 local terms energy: -793.056050 where: bonds (distance) C4'-P energy: -136.379 bonds (distance) P-C4' energy: -146.178 flat angles C4'-P-C4' energy: -161.991 flat angles P-C4'-P energy: -113.168 tors. eta vs tors. theta energy: -235.340 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2720.053823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.053823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.028989 (E_RNA) where: Base-Base interactions energy: -1943.768 where: short stacking energy: -783.519 Base-Backbone interact. energy: -1.573 local terms energy: -783.688069 where: bonds (distance) C4'-P energy: -130.793 bonds (distance) P-C4' energy: -130.993 flat angles C4'-P-C4' energy: -174.960 flat angles P-C4'-P energy: -115.458 tors. eta vs tors. theta energy: -231.485 Dist. restrs. and SS energy: 8.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2646.945826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.945826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.940379 (E_RNA) where: Base-Base interactions energy: -1875.500 where: short stacking energy: -790.328 Base-Backbone interact. energy: -1.300 local terms energy: -773.140544 where: bonds (distance) C4'-P energy: -138.643 bonds (distance) P-C4' energy: -121.975 flat angles C4'-P-C4' energy: -174.997 flat angles P-C4'-P energy: -114.583 tors. eta vs tors. theta energy: -222.942 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2604.112436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.112436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.157253 (E_RNA) where: Base-Base interactions energy: -1869.634 where: short stacking energy: -796.151 Base-Backbone interact. energy: -2.550 local terms energy: -735.973548 where: bonds (distance) C4'-P energy: -133.911 bonds (distance) P-C4' energy: -117.639 flat angles C4'-P-C4' energy: -167.067 flat angles P-C4'-P energy: -83.980 tors. eta vs tors. theta energy: -233.376 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2548.466725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.466725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.564594 (E_RNA) where: Base-Base interactions energy: -1841.202 where: short stacking energy: -768.837 Base-Backbone interact. energy: -3.653 local terms energy: -709.709163 where: bonds (distance) C4'-P energy: -115.442 bonds (distance) P-C4' energy: -108.883 flat angles C4'-P-C4' energy: -155.320 flat angles P-C4'-P energy: -109.707 tors. eta vs tors. theta energy: -220.358 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -2461.040067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.040067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.981830 (E_RNA) where: Base-Base interactions energy: -1761.490 where: short stacking energy: -724.333 Base-Backbone interact. energy: -0.709 local terms energy: -702.782024 where: bonds (distance) C4'-P energy: -126.715 bonds (distance) P-C4' energy: -132.658 flat angles C4'-P-C4' energy: -150.183 flat angles P-C4'-P energy: -93.684 tors. eta vs tors. theta energy: -199.542 Dist. restrs. and SS energy: 3.942 (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: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -2364.729547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.729547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.117753 (E_RNA) where: Base-Base interactions energy: -1683.754 where: short stacking energy: -695.253 Base-Backbone interact. energy: -1.725 local terms energy: -690.638946 where: bonds (distance) C4'-P energy: -101.318 bonds (distance) P-C4' energy: -131.600 flat angles C4'-P-C4' energy: -151.135 flat angles P-C4'-P energy: -98.395 tors. eta vs tors. theta energy: -208.191 Dist. restrs. and SS energy: 11.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -2361.304424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.304424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.119986 (E_RNA) where: Base-Base interactions energy: -1715.169 where: short stacking energy: -680.344 Base-Backbone interact. energy: 1.094 local terms energy: -654.044224 where: bonds (distance) C4'-P energy: -100.863 bonds (distance) P-C4' energy: -125.848 flat angles C4'-P-C4' energy: -144.970 flat angles P-C4'-P energy: -91.420 tors. eta vs tors. theta energy: -190.943 Dist. restrs. and SS energy: 6.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -2256.410807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.410807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.769289 (E_RNA) where: Base-Base interactions energy: -1618.830 where: short stacking energy: -664.809 Base-Backbone interact. energy: -0.361 local terms energy: -651.578019 where: bonds (distance) C4'-P energy: -115.083 bonds (distance) P-C4' energy: -103.818 flat angles C4'-P-C4' energy: -142.649 flat angles P-C4'-P energy: -99.180 tors. eta vs tors. theta energy: -190.848 Dist. restrs. and SS energy: 14.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -2117.267667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.267667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.137084 (E_RNA) where: Base-Base interactions energy: -1525.378 where: short stacking energy: -604.615 Base-Backbone interact. energy: -1.185 local terms energy: -600.574076 where: bonds (distance) C4'-P energy: -116.586 bonds (distance) P-C4' energy: -82.576 flat angles C4'-P-C4' energy: -137.601 flat angles P-C4'-P energy: -79.766 tors. eta vs tors. theta energy: -184.045 Dist. restrs. and SS energy: 9.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2784.354366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.354366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.380563 (E_RNA) where: Base-Base interactions energy: -1994.917 where: short stacking energy: -811.990 Base-Backbone interact. energy: 4.785 local terms energy: -797.248641 where: bonds (distance) C4'-P energy: -141.889 bonds (distance) P-C4' energy: -129.576 flat angles C4'-P-C4' energy: -177.787 flat angles P-C4'-P energy: -115.919 tors. eta vs tors. theta energy: -232.077 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2732.998516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.998516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.109766 (E_RNA) where: Base-Base interactions energy: -1962.387 where: short stacking energy: -796.935 Base-Backbone interact. energy: -2.300 local terms energy: -776.423463 where: bonds (distance) C4'-P energy: -136.711 bonds (distance) P-C4' energy: -135.818 flat angles C4'-P-C4' energy: -159.094 flat angles P-C4'-P energy: -112.878 tors. eta vs tors. theta energy: -231.922 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2652.401617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.401617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.269136 (E_RNA) where: Base-Base interactions energy: -1902.541 where: short stacking energy: -782.998 Base-Backbone interact. energy: -2.335 local terms energy: -751.393262 where: bonds (distance) C4'-P energy: -128.092 bonds (distance) P-C4' energy: -130.573 flat angles C4'-P-C4' energy: -146.609 flat angles P-C4'-P energy: -115.336 tors. eta vs tors. theta energy: -230.783 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2593.963958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.963958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.293936 (E_RNA) where: Base-Base interactions energy: -1854.186 where: short stacking energy: -781.289 Base-Backbone interact. energy: 0.442 local terms energy: -744.550253 where: bonds (distance) C4'-P energy: -127.273 bonds (distance) P-C4' energy: -115.232 flat angles C4'-P-C4' energy: -158.087 flat angles P-C4'-P energy: -107.780 tors. eta vs tors. theta energy: -236.178 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -2538.336552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.336552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.663800 (E_RNA) where: Base-Base interactions energy: -1837.568 where: short stacking energy: -767.954 Base-Backbone interact. energy: -1.252 local terms energy: -704.842885 where: bonds (distance) C4'-P energy: -118.028 bonds (distance) P-C4' energy: -108.746 flat angles C4'-P-C4' energy: -152.354 flat angles P-C4'-P energy: -107.063 tors. eta vs tors. theta energy: -218.651 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: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -2464.225168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.225168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.657644 (E_RNA) where: Base-Base interactions energy: -1786.172 where: short stacking energy: -734.363 Base-Backbone interact. energy: 1.070 local terms energy: -681.555128 where: bonds (distance) C4'-P energy: -135.034 bonds (distance) P-C4' energy: -107.838 flat angles C4'-P-C4' energy: -137.845 flat angles P-C4'-P energy: -97.984 tors. eta vs tors. theta energy: -202.855 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -2374.466639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.466639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.236765 (E_RNA) where: Base-Base interactions energy: -1696.843 where: short stacking energy: -719.739 Base-Backbone interact. energy: -0.584 local terms energy: -687.809622 where: bonds (distance) C4'-P energy: -106.135 bonds (distance) P-C4' energy: -123.072 flat angles C4'-P-C4' energy: -150.462 flat angles P-C4'-P energy: -88.445 tors. eta vs tors. theta energy: -219.695 Dist. restrs. and SS energy: 10.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -2359.401165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.401165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.640740 (E_RNA) where: Base-Base interactions energy: -1693.495 where: short stacking energy: -693.785 Base-Backbone interact. energy: -0.373 local terms energy: -673.773250 where: bonds (distance) C4'-P energy: -103.650 bonds (distance) P-C4' energy: -123.433 flat angles C4'-P-C4' energy: -149.410 flat angles P-C4'-P energy: -84.006 tors. eta vs tors. theta energy: -213.274 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -2214.595275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.595275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.746207 (E_RNA) where: Base-Base interactions energy: -1605.210 where: short stacking energy: -670.023 Base-Backbone interact. energy: -1.546 local terms energy: -624.990051 where: bonds (distance) C4'-P energy: -109.988 bonds (distance) P-C4' energy: -111.949 flat angles C4'-P-C4' energy: -124.887 flat angles P-C4'-P energy: -80.606 tors. eta vs tors. theta energy: -197.561 Dist. restrs. and SS energy: 17.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -2103.040803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.040803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.153929 (E_RNA) where: Base-Base interactions energy: -1494.105 where: short stacking energy: -627.217 Base-Backbone interact. energy: 4.869 local terms energy: -629.917590 where: bonds (distance) C4'-P energy: -120.945 bonds (distance) P-C4' energy: -112.513 flat angles C4'-P-C4' energy: -139.980 flat angles P-C4'-P energy: -80.362 tors. eta vs tors. theta energy: -176.119 Dist. restrs. and SS energy: 16.113 (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: 308 Temperature: 0.900000 Total energy: -2782.559762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.559762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.961476 (E_RNA) where: Base-Base interactions energy: -1968.028 where: short stacking energy: -790.240 Base-Backbone interact. energy: -4.199 local terms energy: -813.734565 where: bonds (distance) C4'-P energy: -143.042 bonds (distance) P-C4' energy: -151.795 flat angles C4'-P-C4' energy: -171.757 flat angles P-C4'-P energy: -117.687 tors. eta vs tors. theta energy: -229.453 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: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2725.815784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.815784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.008458 (E_RNA) where: Base-Base interactions energy: -1945.989 where: short stacking energy: -776.105 Base-Backbone interact. energy: 0.806 local terms energy: -790.825770 where: bonds (distance) C4'-P energy: -138.910 bonds (distance) P-C4' energy: -141.790 flat angles C4'-P-C4' energy: -163.664 flat angles P-C4'-P energy: -114.705 tors. eta vs tors. theta energy: -231.757 Dist. restrs. and SS energy: 10.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2656.047187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.047187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.625698 (E_RNA) where: Base-Base interactions energy: -1906.825 where: short stacking energy: -788.815 Base-Backbone interact. energy: -0.566 local terms energy: -752.234999 where: bonds (distance) C4'-P energy: -115.174 bonds (distance) P-C4' energy: -129.053 flat angles C4'-P-C4' energy: -164.429 flat angles P-C4'-P energy: -111.454 tors. eta vs tors. theta energy: -232.126 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2646.522444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.522444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.160011 (E_RNA) where: Base-Base interactions energy: -1901.468 where: short stacking energy: -797.079 Base-Backbone interact. energy: -2.461 local terms energy: -745.230673 where: bonds (distance) C4'-P energy: -118.629 bonds (distance) P-C4' energy: -138.793 flat angles C4'-P-C4' energy: -157.161 flat angles P-C4'-P energy: -104.409 tors. eta vs tors. theta energy: -226.238 Dist. restrs. and SS energy: 2.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2544.939496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.939496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.317981 (E_RNA) where: Base-Base interactions energy: -1828.641 where: short stacking energy: -740.006 Base-Backbone interact. energy: -0.263 local terms energy: -718.414295 where: bonds (distance) C4'-P energy: -131.656 bonds (distance) P-C4' energy: -132.986 flat angles C4'-P-C4' energy: -146.108 flat angles P-C4'-P energy: -95.716 tors. eta vs tors. theta energy: -211.949 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -2480.396509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.396509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.357236 (E_RNA) where: Base-Base interactions energy: -1757.275 where: short stacking energy: -710.941 Base-Backbone interact. energy: -3.422 local terms energy: -726.660595 where: bonds (distance) C4'-P energy: -124.653 bonds (distance) P-C4' energy: -137.421 flat angles C4'-P-C4' energy: -157.179 flat angles P-C4'-P energy: -91.510 tors. eta vs tors. theta energy: -215.897 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -2427.061533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.061533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.232397 (E_RNA) where: Base-Base interactions energy: -1751.637 where: short stacking energy: -731.333 Base-Backbone interact. energy: 4.877 local terms energy: -684.472082 where: bonds (distance) C4'-P energy: -107.102 bonds (distance) P-C4' energy: -118.813 flat angles C4'-P-C4' energy: -156.063 flat angles P-C4'-P energy: -81.688 tors. eta vs tors. theta energy: -220.805 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -2339.653657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.653657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.717809 (E_RNA) where: Base-Base interactions energy: -1684.743 where: short stacking energy: -697.836 Base-Backbone interact. energy: -0.077 local terms energy: -663.897777 where: bonds (distance) C4'-P energy: -102.376 bonds (distance) P-C4' energy: -124.635 flat angles C4'-P-C4' energy: -147.216 flat angles P-C4'-P energy: -91.339 tors. eta vs tors. theta energy: -198.332 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -2236.732112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.732112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.636457 (E_RNA) where: Base-Base interactions energy: -1606.448 where: short stacking energy: -678.743 Base-Backbone interact. energy: 2.575 local terms energy: -650.763524 where: bonds (distance) C4'-P energy: -113.004 bonds (distance) P-C4' energy: -110.210 flat angles C4'-P-C4' energy: -145.460 flat angles P-C4'-P energy: -83.217 tors. eta vs tors. theta energy: -198.873 Dist. restrs. and SS energy: 17.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -2077.320606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.320606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.585076 (E_RNA) where: Base-Base interactions energy: -1496.560 where: short stacking energy: -621.785 Base-Backbone interact. energy: 1.647 local terms energy: -598.671941 where: bonds (distance) C4'-P energy: -110.344 bonds (distance) P-C4' energy: -116.534 flat angles C4'-P-C4' energy: -122.508 flat angles P-C4'-P energy: -77.485 tors. eta vs tors. theta energy: -171.800 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: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2777.034265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.034265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.394645 (E_RNA) where: Base-Base interactions energy: -1975.975 where: short stacking energy: -808.087 Base-Backbone interact. energy: -4.125 local terms energy: -799.294003 where: bonds (distance) C4'-P energy: -143.818 bonds (distance) P-C4' energy: -140.560 flat angles C4'-P-C4' energy: -165.700 flat angles P-C4'-P energy: -112.666 tors. eta vs tors. theta energy: -236.550 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2708.607565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.607565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.542413 (E_RNA) where: Base-Base interactions energy: -1940.719 where: short stacking energy: -788.919 Base-Backbone interact. energy: 0.570 local terms energy: -778.393123 where: bonds (distance) C4'-P energy: -144.498 bonds (distance) P-C4' energy: -126.195 flat angles C4'-P-C4' energy: -163.260 flat angles P-C4'-P energy: -115.979 tors. eta vs tors. theta energy: -228.460 Dist. restrs. and SS energy: 9.935 (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: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2658.738628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.738628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.288444 (E_RNA) where: Base-Base interactions energy: -1910.295 where: short stacking energy: -800.694 Base-Backbone interact. energy: -1.005 local terms energy: -750.989080 where: bonds (distance) C4'-P energy: -115.740 bonds (distance) P-C4' energy: -135.539 flat angles C4'-P-C4' energy: -157.029 flat angles P-C4'-P energy: -105.211 tors. eta vs tors. theta energy: -237.471 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2665.574956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.574956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.352344 (E_RNA) where: Base-Base interactions energy: -1882.065 where: short stacking energy: -791.346 Base-Backbone interact. energy: -2.321 local terms energy: -782.966237 where: bonds (distance) C4'-P energy: -129.074 bonds (distance) P-C4' energy: -144.702 flat angles C4'-P-C4' energy: -164.406 flat angles P-C4'-P energy: -107.196 tors. eta vs tors. theta energy: -237.588 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2555.164118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.164118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.741707 (E_RNA) where: Base-Base interactions energy: -1825.983 where: short stacking energy: -734.136 Base-Backbone interact. energy: -1.353 local terms energy: -731.405508 where: bonds (distance) C4'-P energy: -113.537 bonds (distance) P-C4' energy: -128.039 flat angles C4'-P-C4' energy: -165.886 flat angles P-C4'-P energy: -103.506 tors. eta vs tors. theta energy: -220.437 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -2495.891618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.891618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.485533 (E_RNA) where: Base-Base interactions energy: -1796.973 where: short stacking energy: -762.728 Base-Backbone interact. energy: -1.645 local terms energy: -701.867537 where: bonds (distance) C4'-P energy: -118.582 bonds (distance) P-C4' energy: -115.688 flat angles C4'-P-C4' energy: -155.996 flat angles P-C4'-P energy: -84.430 tors. eta vs tors. theta energy: -227.172 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -2445.082447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.082447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.662880 (E_RNA) where: Base-Base interactions energy: -1731.829 where: short stacking energy: -737.192 Base-Backbone interact. energy: -1.462 local terms energy: -714.371715 where: bonds (distance) C4'-P energy: -123.737 bonds (distance) P-C4' energy: -139.207 flat angles C4'-P-C4' energy: -147.158 flat angles P-C4'-P energy: -93.807 tors. eta vs tors. theta energy: -210.463 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -2308.023191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.023191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.034244 (E_RNA) where: Base-Base interactions energy: -1659.801 where: short stacking energy: -669.455 Base-Backbone interact. energy: 0.349 local terms energy: -655.581988 where: bonds (distance) C4'-P energy: -129.078 bonds (distance) P-C4' energy: -112.101 flat angles C4'-P-C4' energy: -131.251 flat angles P-C4'-P energy: -91.796 tors. eta vs tors. theta energy: -191.356 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -2249.442470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.442470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.617493 (E_RNA) where: Base-Base interactions energy: -1639.652 where: short stacking energy: -671.439 Base-Backbone interact. energy: -1.081 local terms energy: -623.884876 where: bonds (distance) C4'-P energy: -102.074 bonds (distance) P-C4' energy: -103.442 flat angles C4'-P-C4' energy: -145.964 flat angles P-C4'-P energy: -77.318 tors. eta vs tors. theta energy: -195.087 Dist. restrs. and SS energy: 15.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -2095.846171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.846171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.964368 (E_RNA) where: Base-Base interactions energy: -1501.321 where: short stacking energy: -638.585 Base-Backbone interact. energy: -1.324 local terms energy: -603.318835 where: bonds (distance) C4'-P energy: -100.149 bonds (distance) P-C4' energy: -125.606 flat angles C4'-P-C4' energy: -121.781 flat angles P-C4'-P energy: -70.911 tors. eta vs tors. theta energy: -184.872 Dist. restrs. and SS energy: 10.118 (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: 310 Temperature: 0.900000 Total energy: -2774.274012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.274012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.354533 (E_RNA) where: Base-Base interactions energy: -1998.300 where: short stacking energy: -803.688 Base-Backbone interact. energy: -4.855 local terms energy: -773.199595 where: bonds (distance) C4'-P energy: -129.624 bonds (distance) P-C4' energy: -128.401 flat angles C4'-P-C4' energy: -169.489 flat angles P-C4'-P energy: -108.237 tors. eta vs tors. theta energy: -237.449 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2711.511858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.511858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.381528 (E_RNA) where: Base-Base interactions energy: -1957.238 where: short stacking energy: -816.800 Base-Backbone interact. energy: -3.195 local terms energy: -759.948423 where: bonds (distance) C4'-P energy: -140.471 bonds (distance) P-C4' energy: -121.958 flat angles C4'-P-C4' energy: -155.702 flat angles P-C4'-P energy: -110.120 tors. eta vs tors. theta energy: -231.697 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: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2686.573042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.573042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.323762 (E_RNA) where: Base-Base interactions energy: -1921.287 where: short stacking energy: -817.887 Base-Backbone interact. energy: 3.880 local terms energy: -770.917449 where: bonds (distance) C4'-P energy: -125.958 bonds (distance) P-C4' energy: -135.677 flat angles C4'-P-C4' energy: -162.516 flat angles P-C4'-P energy: -104.168 tors. eta vs tors. theta energy: -242.598 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2587.368107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.368107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.040590 (E_RNA) where: Base-Base interactions energy: -1841.408 where: short stacking energy: -778.236 Base-Backbone interact. energy: -1.823 local terms energy: -747.809720 where: bonds (distance) C4'-P energy: -127.173 bonds (distance) P-C4' energy: -137.978 flat angles C4'-P-C4' energy: -155.148 flat angles P-C4'-P energy: -98.491 tors. eta vs tors. theta energy: -229.021 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: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2534.376463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.376463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.489247 (E_RNA) where: Base-Base interactions energy: -1829.366 where: short stacking energy: -760.369 Base-Backbone interact. energy: -3.485 local terms energy: -708.638384 where: bonds (distance) C4'-P energy: -119.920 bonds (distance) P-C4' energy: -127.531 flat angles C4'-P-C4' energy: -143.141 flat angles P-C4'-P energy: -97.504 tors. eta vs tors. theta energy: -220.542 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -2501.372089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.372089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.538818 (E_RNA) where: Base-Base interactions energy: -1798.052 where: short stacking energy: -734.237 Base-Backbone interact. energy: -2.244 local terms energy: -704.243016 where: bonds (distance) C4'-P energy: -117.909 bonds (distance) P-C4' energy: -123.818 flat angles C4'-P-C4' energy: -149.206 flat angles P-C4'-P energy: -101.867 tors. eta vs tors. theta energy: -211.443 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -2358.649683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.649683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.878303 (E_RNA) where: Base-Base interactions energy: -1699.932 where: short stacking energy: -722.203 Base-Backbone interact. energy: -1.244 local terms energy: -663.702486 where: bonds (distance) C4'-P energy: -117.583 bonds (distance) P-C4' energy: -108.271 flat angles C4'-P-C4' energy: -134.889 flat angles P-C4'-P energy: -94.601 tors. eta vs tors. theta energy: -208.360 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -2378.635316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.635316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.902154 (E_RNA) where: Base-Base interactions energy: -1698.375 where: short stacking energy: -695.556 Base-Backbone interact. energy: -1.708 local terms energy: -684.819297 where: bonds (distance) C4'-P energy: -111.392 bonds (distance) P-C4' energy: -115.886 flat angles C4'-P-C4' energy: -147.543 flat angles P-C4'-P energy: -100.476 tors. eta vs tors. theta energy: -209.522 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -2187.988173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.988173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.825256 (E_RNA) where: Base-Base interactions energy: -1580.885 where: short stacking energy: -640.960 Base-Backbone interact. energy: -2.294 local terms energy: -618.646131 where: bonds (distance) C4'-P energy: -101.467 bonds (distance) P-C4' energy: -109.459 flat angles C4'-P-C4' energy: -142.517 flat angles P-C4'-P energy: -71.551 tors. eta vs tors. theta energy: -193.652 Dist. restrs. and SS energy: 13.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -2056.929030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.929030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.129508 (E_RNA) where: Base-Base interactions energy: -1478.456 where: short stacking energy: -586.619 Base-Backbone interact. energy: -1.181 local terms energy: -594.493096 where: bonds (distance) C4'-P energy: -104.998 bonds (distance) P-C4' energy: -115.497 flat angles C4'-P-C4' energy: -126.940 flat angles P-C4'-P energy: -83.105 tors. eta vs tors. theta energy: -163.953 Dist. restrs. and SS energy: 17.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2778.218070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.218070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.040433 (E_RNA) where: Base-Base interactions energy: -1987.013 where: short stacking energy: -823.711 Base-Backbone interact. energy: -2.077 local terms energy: -791.950294 where: bonds (distance) C4'-P energy: -141.057 bonds (distance) P-C4' energy: -141.718 flat angles C4'-P-C4' energy: -165.509 flat angles P-C4'-P energy: -114.489 tors. eta vs tors. theta energy: -229.178 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2723.018085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.018085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.681366 (E_RNA) where: Base-Base interactions energy: -1938.465 where: short stacking energy: -792.067 Base-Backbone interact. energy: -1.768 local terms energy: -791.448777 where: bonds (distance) C4'-P energy: -141.869 bonds (distance) P-C4' energy: -150.789 flat angles C4'-P-C4' energy: -151.776 flat angles P-C4'-P energy: -117.050 tors. eta vs tors. theta energy: -229.964 Dist. restrs. and SS energy: 8.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2677.048303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.048303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.500899 (E_RNA) where: Base-Base interactions energy: -1893.924 where: short stacking energy: -814.565 Base-Backbone interact. energy: 1.170 local terms energy: -786.747225 where: bonds (distance) C4'-P energy: -135.416 bonds (distance) P-C4' energy: -135.285 flat angles C4'-P-C4' energy: -165.138 flat angles P-C4'-P energy: -117.540 tors. eta vs tors. theta energy: -233.369 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2604.734668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.734668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.070444 (E_RNA) where: Base-Base interactions energy: -1864.404 where: short stacking energy: -787.471 Base-Backbone interact. energy: -2.363 local terms energy: -746.303348 where: bonds (distance) C4'-P energy: -126.593 bonds (distance) P-C4' energy: -116.057 flat angles C4'-P-C4' energy: -159.168 flat angles P-C4'-P energy: -117.142 tors. eta vs tors. theta energy: -227.344 Dist. restrs. and SS energy: 8.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2511.851526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.851526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.191823 (E_RNA) where: Base-Base interactions energy: -1817.501 where: short stacking energy: -735.128 Base-Backbone interact. energy: -2.198 local terms energy: -698.492677 where: bonds (distance) C4'-P energy: -117.830 bonds (distance) P-C4' energy: -112.081 flat angles C4'-P-C4' energy: -147.908 flat angles P-C4'-P energy: -103.084 tors. eta vs tors. theta energy: -217.590 Dist. restrs. and SS energy: 6.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -2511.687048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.687048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.239301 (E_RNA) where: Base-Base interactions energy: -1805.981 where: short stacking energy: -748.253 Base-Backbone interact. energy: 0.486 local terms energy: -710.744418 where: bonds (distance) C4'-P energy: -127.172 bonds (distance) P-C4' energy: -127.796 flat angles C4'-P-C4' energy: -147.126 flat angles P-C4'-P energy: -95.779 tors. eta vs tors. theta energy: -212.872 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -2355.655976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.655976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.827249 (E_RNA) where: Base-Base interactions energy: -1704.150 where: short stacking energy: -691.820 Base-Backbone interact. energy: -1.200 local terms energy: -654.477542 where: bonds (distance) C4'-P energy: -110.436 bonds (distance) P-C4' energy: -116.813 flat angles C4'-P-C4' energy: -150.271 flat angles P-C4'-P energy: -80.454 tors. eta vs tors. theta energy: -196.504 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -2330.749899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.749899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.485174 (E_RNA) where: Base-Base interactions energy: -1672.567 where: short stacking energy: -697.712 Base-Backbone interact. energy: 1.340 local terms energy: -666.259093 where: bonds (distance) C4'-P energy: -111.619 bonds (distance) P-C4' energy: -114.679 flat angles C4'-P-C4' energy: -139.549 flat angles P-C4'-P energy: -100.344 tors. eta vs tors. theta energy: -200.068 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: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -2204.131352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.131352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.782773 (E_RNA) where: Base-Base interactions energy: -1605.991 where: short stacking energy: -649.491 Base-Backbone interact. energy: 3.967 local terms energy: -624.758397 where: bonds (distance) C4'-P energy: -102.005 bonds (distance) P-C4' energy: -102.698 flat angles C4'-P-C4' energy: -138.960 flat angles P-C4'-P energy: -88.248 tors. eta vs tors. theta energy: -192.847 Dist. restrs. and SS energy: 22.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -2056.777534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.777534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.528604 (E_RNA) where: Base-Base interactions energy: -1491.669 where: short stacking energy: -603.999 Base-Backbone interact. energy: -1.724 local terms energy: -578.135170 where: bonds (distance) C4'-P energy: -120.262 bonds (distance) P-C4' energy: -84.069 flat angles C4'-P-C4' energy: -125.554 flat angles P-C4'-P energy: -84.191 tors. eta vs tors. theta energy: -164.059 Dist. restrs. and SS energy: 14.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2777.763680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.763680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.282401 (E_RNA) where: Base-Base interactions energy: -1983.975 where: short stacking energy: -823.118 Base-Backbone interact. energy: -3.604 local terms energy: -797.703556 where: bonds (distance) C4'-P energy: -150.630 bonds (distance) P-C4' energy: -142.084 flat angles C4'-P-C4' energy: -158.893 flat angles P-C4'-P energy: -111.908 tors. eta vs tors. theta energy: -234.189 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2774.836754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.836754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.212734 (E_RNA) where: Base-Base interactions energy: -1975.971 where: short stacking energy: -798.284 Base-Backbone interact. energy: -4.218 local terms energy: -798.024188 where: bonds (distance) C4'-P energy: -137.470 bonds (distance) P-C4' energy: -138.751 flat angles C4'-P-C4' energy: -175.920 flat angles P-C4'-P energy: -114.958 tors. eta vs tors. theta energy: -230.926 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2698.301805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.301805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.271020 (E_RNA) where: Base-Base interactions energy: -1940.593 where: short stacking energy: -810.105 Base-Backbone interact. energy: -1.426 local terms energy: -758.252069 where: bonds (distance) C4'-P energy: -125.159 bonds (distance) P-C4' energy: -125.281 flat angles C4'-P-C4' energy: -160.558 flat angles P-C4'-P energy: -116.305 tors. eta vs tors. theta energy: -230.949 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2586.779422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.779422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.644094 (E_RNA) where: Base-Base interactions energy: -1827.226 where: short stacking energy: -727.641 Base-Backbone interact. energy: -4.710 local terms energy: -762.708356 where: bonds (distance) C4'-P energy: -137.703 bonds (distance) P-C4' energy: -136.344 flat angles C4'-P-C4' energy: -158.891 flat angles P-C4'-P energy: -109.656 tors. eta vs tors. theta energy: -220.114 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: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -2551.158252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.158252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.722805 (E_RNA) where: Base-Base interactions energy: -1855.329 where: short stacking energy: -774.349 Base-Backbone interact. energy: 2.578 local terms energy: -700.971182 where: bonds (distance) C4'-P energy: -127.904 bonds (distance) P-C4' energy: -114.360 flat angles C4'-P-C4' energy: -157.276 flat angles P-C4'-P energy: -88.711 tors. eta vs tors. theta energy: -212.721 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -2457.147460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.147460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.085034 (E_RNA) where: Base-Base interactions energy: -1762.960 where: short stacking energy: -717.933 Base-Backbone interact. energy: -1.651 local terms energy: -696.474102 where: bonds (distance) C4'-P energy: -130.045 bonds (distance) P-C4' energy: -116.085 flat angles C4'-P-C4' energy: -154.893 flat angles P-C4'-P energy: -89.213 tors. eta vs tors. theta energy: -206.238 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -2364.458753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.458753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.938730 (E_RNA) where: Base-Base interactions energy: -1737.959 where: short stacking energy: -688.901 Base-Backbone interact. energy: 4.364 local terms energy: -636.343288 where: bonds (distance) C4'-P energy: -97.566 bonds (distance) P-C4' energy: -96.493 flat angles C4'-P-C4' energy: -146.181 flat angles P-C4'-P energy: -105.217 tors. eta vs tors. theta energy: -190.886 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -2333.809623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.809623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.262258 (E_RNA) where: Base-Base interactions energy: -1652.902 where: short stacking energy: -691.053 Base-Backbone interact. energy: -0.783 local terms energy: -686.577469 where: bonds (distance) C4'-P energy: -112.682 bonds (distance) P-C4' energy: -114.919 flat angles C4'-P-C4' energy: -156.342 flat angles P-C4'-P energy: -97.581 tors. eta vs tors. theta energy: -205.054 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -2237.093280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.093280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.891496 (E_RNA) where: Base-Base interactions energy: -1604.858 where: short stacking energy: -675.081 Base-Backbone interact. energy: -3.677 local terms energy: -642.356470 where: bonds (distance) C4'-P energy: -116.977 bonds (distance) P-C4' energy: -106.930 flat angles C4'-P-C4' energy: -135.326 flat angles P-C4'-P energy: -86.889 tors. eta vs tors. theta energy: -196.235 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: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -2102.321486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.321486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.982352 (E_RNA) where: Base-Base interactions energy: -1545.055 where: short stacking energy: -649.693 Base-Backbone interact. energy: -0.657 local terms energy: -575.270702 where: bonds (distance) C4'-P energy: -92.487 bonds (distance) P-C4' energy: -105.810 flat angles C4'-P-C4' energy: -125.917 flat angles P-C4'-P energy: -60.448 tors. eta vs tors. theta energy: -190.609 Dist. restrs. and SS energy: 18.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2756.302678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.302678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.142376 (E_RNA) where: Base-Base interactions energy: -1984.431 where: short stacking energy: -826.011 Base-Backbone interact. energy: -0.581 local terms energy: -781.131002 where: bonds (distance) C4'-P energy: -125.557 bonds (distance) P-C4' energy: -134.793 flat angles C4'-P-C4' energy: -172.799 flat angles P-C4'-P energy: -107.277 tors. eta vs tors. theta energy: -240.706 Dist. restrs. and SS energy: 9.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2748.885775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.885775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.529782 (E_RNA) where: Base-Base interactions energy: -1962.893 where: short stacking energy: -819.708 Base-Backbone interact. energy: -3.590 local terms energy: -787.047157 where: bonds (distance) C4'-P energy: -144.482 bonds (distance) P-C4' energy: -122.695 flat angles C4'-P-C4' energy: -171.528 flat angles P-C4'-P energy: -108.996 tors. eta vs tors. theta energy: -239.346 Dist. restrs. and SS energy: 4.644 (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: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2690.522593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.522593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.468361 (E_RNA) where: Base-Base interactions energy: -1923.214 where: short stacking energy: -800.755 Base-Backbone interact. energy: -2.798 local terms energy: -768.456694 where: bonds (distance) C4'-P energy: -136.433 bonds (distance) P-C4' energy: -138.255 flat angles C4'-P-C4' energy: -152.039 flat angles P-C4'-P energy: -99.178 tors. eta vs tors. theta energy: -242.552 Dist. restrs. and SS energy: 3.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2610.404869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.404869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.091150 (E_RNA) where: Base-Base interactions energy: -1866.020 where: short stacking energy: -766.384 Base-Backbone interact. energy: -1.992 local terms energy: -746.078689 where: bonds (distance) C4'-P energy: -135.859 bonds (distance) P-C4' energy: -134.435 flat angles C4'-P-C4' energy: -160.805 flat angles P-C4'-P energy: -106.629 tors. eta vs tors. theta energy: -208.351 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -2533.290068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.290068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.920909 (E_RNA) where: Base-Base interactions energy: -1798.300 where: short stacking energy: -728.350 Base-Backbone interact. energy: -2.526 local terms energy: -737.095333 where: bonds (distance) C4'-P energy: -131.354 bonds (distance) P-C4' energy: -138.557 flat angles C4'-P-C4' energy: -148.207 flat angles P-C4'-P energy: -99.581 tors. eta vs tors. theta energy: -219.396 Dist. restrs. and SS energy: 4.631 (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: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -2436.723838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.723838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.116723 (E_RNA) where: Base-Base interactions energy: -1763.522 where: short stacking energy: -732.293 Base-Backbone interact. energy: -1.250 local terms energy: -676.345103 where: bonds (distance) C4'-P energy: -114.677 bonds (distance) P-C4' energy: -117.597 flat angles C4'-P-C4' energy: -151.832 flat angles P-C4'-P energy: -92.251 tors. eta vs tors. theta energy: -199.988 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -2366.516781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.516781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.835480 (E_RNA) where: Base-Base interactions energy: -1722.339 where: short stacking energy: -736.151 Base-Backbone interact. energy: 5.433 local terms energy: -653.929124 where: bonds (distance) C4'-P energy: -101.041 bonds (distance) P-C4' energy: -129.544 flat angles C4'-P-C4' energy: -144.655 flat angles P-C4'-P energy: -84.889 tors. eta vs tors. theta energy: -193.801 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -2334.010801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.010801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.754540 (E_RNA) where: Base-Base interactions energy: -1673.111 where: short stacking energy: -667.032 Base-Backbone interact. energy: 0.302 local terms energy: -664.946065 where: bonds (distance) C4'-P energy: -102.433 bonds (distance) P-C4' energy: -130.705 flat angles C4'-P-C4' energy: -132.813 flat angles P-C4'-P energy: -96.811 tors. eta vs tors. theta energy: -202.184 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -2233.902771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.902771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.655213 (E_RNA) where: Base-Base interactions energy: -1606.868 where: short stacking energy: -675.463 Base-Backbone interact. energy: -1.955 local terms energy: -646.831926 where: bonds (distance) C4'-P energy: -108.296 bonds (distance) P-C4' energy: -115.427 flat angles C4'-P-C4' energy: -130.362 flat angles P-C4'-P energy: -99.786 tors. eta vs tors. theta energy: -192.961 Dist. restrs. and SS energy: 21.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -2130.583996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.583996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.383501 (E_RNA) where: Base-Base interactions energy: -1514.279 where: short stacking energy: -630.394 Base-Backbone interact. energy: -0.784 local terms energy: -633.321266 where: bonds (distance) C4'-P energy: -123.089 bonds (distance) P-C4' energy: -109.982 flat angles C4'-P-C4' energy: -146.629 flat angles P-C4'-P energy: -73.747 tors. eta vs tors. theta energy: -179.874 Dist. restrs. and SS energy: 17.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2739.370246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.370246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.264347 (E_RNA) where: Base-Base interactions energy: -1984.581 where: short stacking energy: -808.027 Base-Backbone interact. energy: -3.143 local terms energy: -760.540631 where: bonds (distance) C4'-P energy: -133.614 bonds (distance) P-C4' energy: -129.356 flat angles C4'-P-C4' energy: -164.399 flat angles P-C4'-P energy: -104.488 tors. eta vs tors. theta energy: -228.683 Dist. restrs. and SS energy: 8.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2744.345400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.345400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.080309 (E_RNA) where: Base-Base interactions energy: -1943.729 where: short stacking energy: -818.921 Base-Backbone interact. energy: -3.184 local terms energy: -801.167302 where: bonds (distance) C4'-P energy: -130.239 bonds (distance) P-C4' energy: -142.858 flat angles C4'-P-C4' energy: -176.462 flat angles P-C4'-P energy: -112.414 tors. eta vs tors. theta energy: -239.194 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2683.658208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.658208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.397916 (E_RNA) where: Base-Base interactions energy: -1908.006 where: short stacking energy: -803.837 Base-Backbone interact. energy: -0.483 local terms energy: -778.908733 where: bonds (distance) C4'-P energy: -136.384 bonds (distance) P-C4' energy: -115.704 flat angles C4'-P-C4' energy: -167.828 flat angles P-C4'-P energy: -118.046 tors. eta vs tors. theta energy: -240.947 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2613.854141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.854141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.855226 (E_RNA) where: Base-Base interactions energy: -1856.115 where: short stacking energy: -785.363 Base-Backbone interact. energy: -2.280 local terms energy: -760.459553 where: bonds (distance) C4'-P energy: -122.958 bonds (distance) P-C4' energy: -127.326 flat angles C4'-P-C4' energy: -164.050 flat angles P-C4'-P energy: -111.117 tors. eta vs tors. theta energy: -235.009 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: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -2539.412974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.412974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.523632 (E_RNA) where: Base-Base interactions energy: -1800.744 where: short stacking energy: -742.897 Base-Backbone interact. energy: -1.918 local terms energy: -741.861898 where: bonds (distance) C4'-P energy: -125.086 bonds (distance) P-C4' energy: -151.349 flat angles C4'-P-C4' energy: -153.613 flat angles P-C4'-P energy: -97.045 tors. eta vs tors. theta energy: -214.770 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -2464.319146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.319146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.118082 (E_RNA) where: Base-Base interactions energy: -1766.470 where: short stacking energy: -724.010 Base-Backbone interact. energy: -1.827 local terms energy: -699.820357 where: bonds (distance) C4'-P energy: -121.941 bonds (distance) P-C4' energy: -121.399 flat angles C4'-P-C4' energy: -157.630 flat angles P-C4'-P energy: -79.578 tors. eta vs tors. theta energy: -219.272 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -2382.216065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.216065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.702696 (E_RNA) where: Base-Base interactions energy: -1732.765 where: short stacking energy: -707.979 Base-Backbone interact. energy: -0.338 local terms energy: -658.600494 where: bonds (distance) C4'-P energy: -113.371 bonds (distance) P-C4' energy: -111.938 flat angles C4'-P-C4' energy: -132.891 flat angles P-C4'-P energy: -78.441 tors. eta vs tors. theta energy: -221.959 Dist. restrs. and SS energy: 9.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -2309.765454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.765454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.203851 (E_RNA) where: Base-Base interactions energy: -1675.993 where: short stacking energy: -686.925 Base-Backbone interact. energy: 3.084 local terms energy: -643.294848 where: bonds (distance) C4'-P energy: -97.162 bonds (distance) P-C4' energy: -116.312 flat angles C4'-P-C4' energy: -152.302 flat angles P-C4'-P energy: -76.382 tors. eta vs tors. theta energy: -201.137 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -2249.047311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.047311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.189061 (E_RNA) where: Base-Base interactions energy: -1623.240 where: short stacking energy: -656.118 Base-Backbone interact. energy: 2.534 local terms energy: -646.483372 where: bonds (distance) C4'-P energy: -115.691 bonds (distance) P-C4' energy: -123.585 flat angles C4'-P-C4' energy: -142.787 flat angles P-C4'-P energy: -78.072 tors. eta vs tors. theta energy: -186.349 Dist. restrs. and SS energy: 18.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -2139.902411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.902411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.800363 (E_RNA) where: Base-Base interactions energy: -1564.988 where: short stacking energy: -654.040 Base-Backbone interact. energy: 1.403 local terms energy: -590.215912 where: bonds (distance) C4'-P energy: -96.588 bonds (distance) P-C4' energy: -94.562 flat angles C4'-P-C4' energy: -127.214 flat angles P-C4'-P energy: -75.743 tors. eta vs tors. theta energy: -196.109 Dist. restrs. and SS energy: 13.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2769.457712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.457712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.570132 (E_RNA) where: Base-Base interactions energy: -1981.022 where: short stacking energy: -805.397 Base-Backbone interact. energy: -3.245 local terms energy: -800.303350 where: bonds (distance) C4'-P energy: -136.189 bonds (distance) P-C4' energy: -156.317 flat angles C4'-P-C4' energy: -164.441 flat angles P-C4'-P energy: -111.944 tors. eta vs tors. theta energy: -231.413 Dist. restrs. and SS energy: 15.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2744.842873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.842873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.580615 (E_RNA) where: Base-Base interactions energy: -1969.857 where: short stacking energy: -837.215 Base-Backbone interact. energy: -1.799 local terms energy: -777.925235 where: bonds (distance) C4'-P energy: -136.055 bonds (distance) P-C4' energy: -122.711 flat angles C4'-P-C4' energy: -156.568 flat angles P-C4'-P energy: -120.071 tors. eta vs tors. theta energy: -242.521 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2664.371580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.371580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.052632 (E_RNA) where: Base-Base interactions energy: -1908.839 where: short stacking energy: -799.748 Base-Backbone interact. energy: -1.958 local terms energy: -758.255666 where: bonds (distance) C4'-P energy: -130.297 bonds (distance) P-C4' energy: -124.598 flat angles C4'-P-C4' energy: -159.528 flat angles P-C4'-P energy: -102.155 tors. eta vs tors. theta energy: -241.678 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: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2623.450211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.450211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.509143 (E_RNA) where: Base-Base interactions energy: -1840.300 where: short stacking energy: -744.228 Base-Backbone interact. energy: -1.984 local terms energy: -783.225428 where: bonds (distance) C4'-P energy: -158.538 bonds (distance) P-C4' energy: -140.213 flat angles C4'-P-C4' energy: -145.396 flat angles P-C4'-P energy: -112.069 tors. eta vs tors. theta energy: -227.009 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -2536.427679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.427679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.057751 (E_RNA) where: Base-Base interactions energy: -1801.915 where: short stacking energy: -730.348 Base-Backbone interact. energy: -0.051 local terms energy: -738.091708 where: bonds (distance) C4'-P energy: -132.288 bonds (distance) P-C4' energy: -124.519 flat angles C4'-P-C4' energy: -159.771 flat angles P-C4'-P energy: -108.008 tors. eta vs tors. theta energy: -213.506 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -2507.910274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.910274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.712371 (E_RNA) where: Base-Base interactions energy: -1802.235 where: short stacking energy: -743.956 Base-Backbone interact. energy: -2.011 local terms energy: -706.466665 where: bonds (distance) C4'-P energy: -120.840 bonds (distance) P-C4' energy: -115.773 flat angles C4'-P-C4' energy: -147.613 flat angles P-C4'-P energy: -107.138 tors. eta vs tors. theta energy: -215.103 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -2396.312275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.312275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.636515 (E_RNA) where: Base-Base interactions energy: -1733.634 where: short stacking energy: -705.242 Base-Backbone interact. energy: 4.993 local terms energy: -675.995540 where: bonds (distance) C4'-P energy: -119.331 bonds (distance) P-C4' energy: -131.432 flat angles C4'-P-C4' energy: -154.545 flat angles P-C4'-P energy: -69.017 tors. eta vs tors. theta energy: -201.670 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: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -2376.620387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.620387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.413934 (E_RNA) where: Base-Base interactions energy: -1686.746 where: short stacking energy: -691.076 Base-Backbone interact. energy: -0.388 local terms energy: -695.279063 where: bonds (distance) C4'-P energy: -119.830 bonds (distance) P-C4' energy: -129.481 flat angles C4'-P-C4' energy: -148.357 flat angles P-C4'-P energy: -95.013 tors. eta vs tors. theta energy: -202.599 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -2217.122087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.122087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.066341 (E_RNA) where: Base-Base interactions energy: -1628.067 where: short stacking energy: -662.986 Base-Backbone interact. energy: -3.321 local terms energy: -606.677953 where: bonds (distance) C4'-P energy: -101.495 bonds (distance) P-C4' energy: -95.667 flat angles C4'-P-C4' energy: -131.609 flat angles P-C4'-P energy: -94.520 tors. eta vs tors. theta energy: -183.387 Dist. restrs. and SS energy: 20.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -2134.535610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.535610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.637173 (E_RNA) where: Base-Base interactions energy: -1526.932 where: short stacking energy: -623.330 Base-Backbone interact. energy: -0.785 local terms energy: -623.920061 where: bonds (distance) C4'-P energy: -113.485 bonds (distance) P-C4' energy: -97.368 flat angles C4'-P-C4' energy: -144.187 flat angles P-C4'-P energy: -90.411 tors. eta vs tors. theta energy: -178.469 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: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2791.858045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.858045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.192631 (E_RNA) where: Base-Base interactions energy: -2017.624 where: short stacking energy: -838.545 Base-Backbone interact. energy: -3.657 local terms energy: -774.912416 where: bonds (distance) C4'-P energy: -123.394 bonds (distance) P-C4' energy: -136.693 flat angles C4'-P-C4' energy: -168.809 flat angles P-C4'-P energy: -110.733 tors. eta vs tors. theta energy: -235.284 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2740.253750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.253750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.045438 (E_RNA) where: Base-Base interactions energy: -1952.820 where: short stacking energy: -795.426 Base-Backbone interact. energy: 1.385 local terms energy: -796.610149 where: bonds (distance) C4'-P energy: -148.709 bonds (distance) P-C4' energy: -136.926 flat angles C4'-P-C4' energy: -170.204 flat angles P-C4'-P energy: -109.711 tors. eta vs tors. theta energy: -231.059 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2677.070282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.070282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.297751 (E_RNA) where: Base-Base interactions energy: -1905.999 where: short stacking energy: -816.404 Base-Backbone interact. energy: -2.960 local terms energy: -772.338376 where: bonds (distance) C4'-P energy: -136.308 bonds (distance) P-C4' energy: -135.930 flat angles C4'-P-C4' energy: -162.678 flat angles P-C4'-P energy: -113.195 tors. eta vs tors. theta energy: -224.228 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2619.362332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.362332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.170926 (E_RNA) where: Base-Base interactions energy: -1888.696 where: short stacking energy: -804.302 Base-Backbone interact. energy: -3.232 local terms energy: -731.242556 where: bonds (distance) C4'-P energy: -105.217 bonds (distance) P-C4' energy: -121.387 flat angles C4'-P-C4' energy: -162.086 flat angles P-C4'-P energy: -115.955 tors. eta vs tors. theta energy: -226.598 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2542.880388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.880388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.746563 (E_RNA) where: Base-Base interactions energy: -1829.437 where: short stacking energy: -750.622 Base-Backbone interact. energy: -0.070 local terms energy: -717.239184 where: bonds (distance) C4'-P energy: -122.430 bonds (distance) P-C4' energy: -109.677 flat angles C4'-P-C4' energy: -154.748 flat angles P-C4'-P energy: -103.176 tors. eta vs tors. theta energy: -227.208 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -2504.301749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.301749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.180769 (E_RNA) where: Base-Base interactions energy: -1813.351 where: short stacking energy: -748.418 Base-Backbone interact. energy: -2.759 local terms energy: -692.070168 where: bonds (distance) C4'-P energy: -109.465 bonds (distance) P-C4' energy: -122.648 flat angles C4'-P-C4' energy: -152.456 flat angles P-C4'-P energy: -91.716 tors. eta vs tors. theta energy: -215.785 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -2424.033952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.033952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.436891 (E_RNA) where: Base-Base interactions energy: -1743.245 where: short stacking energy: -725.424 Base-Backbone interact. energy: -2.926 local terms energy: -682.266231 where: bonds (distance) C4'-P energy: -121.444 bonds (distance) P-C4' energy: -123.071 flat angles C4'-P-C4' energy: -147.311 flat angles P-C4'-P energy: -74.644 tors. eta vs tors. theta energy: -215.796 Dist. restrs. and SS energy: 4.403 (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: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -2293.061633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.061633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.410599 (E_RNA) where: Base-Base interactions energy: -1632.624 where: short stacking energy: -686.966 Base-Backbone interact. energy: -1.971 local terms energy: -662.815324 where: bonds (distance) C4'-P energy: -113.229 bonds (distance) P-C4' energy: -129.136 flat angles C4'-P-C4' energy: -133.283 flat angles P-C4'-P energy: -87.731 tors. eta vs tors. theta energy: -199.436 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -2206.463430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.463430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.569909 (E_RNA) where: Base-Base interactions energy: -1611.293 where: short stacking energy: -669.926 Base-Backbone interact. energy: -2.004 local terms energy: -610.273045 where: bonds (distance) C4'-P energy: -95.989 bonds (distance) P-C4' energy: -102.703 flat angles C4'-P-C4' energy: -140.656 flat angles P-C4'-P energy: -87.333 tors. eta vs tors. theta energy: -183.592 Dist. restrs. and SS energy: 17.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -2071.061643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.061643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.227023 (E_RNA) where: Base-Base interactions energy: -1490.279 where: short stacking energy: -619.441 Base-Backbone interact. energy: -3.576 local terms energy: -599.371478 where: bonds (distance) C4'-P energy: -106.952 bonds (distance) P-C4' energy: -107.722 flat angles C4'-P-C4' energy: -120.257 flat angles P-C4'-P energy: -78.218 tors. eta vs tors. theta energy: -186.222 Dist. restrs. and SS energy: 22.165 (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: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2797.900815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.900815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.849003 (E_RNA) where: Base-Base interactions energy: -2009.363 where: short stacking energy: -828.359 Base-Backbone interact. energy: -4.625 local terms energy: -790.860894 where: bonds (distance) C4'-P energy: -143.264 bonds (distance) P-C4' energy: -128.873 flat angles C4'-P-C4' energy: -164.809 flat angles P-C4'-P energy: -116.684 tors. eta vs tors. theta energy: -237.230 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2752.020486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.020486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.115900 (E_RNA) where: Base-Base interactions energy: -1979.418 where: short stacking energy: -800.324 Base-Backbone interact. energy: -2.386 local terms energy: -782.311716 where: bonds (distance) C4'-P energy: -137.882 bonds (distance) P-C4' energy: -132.818 flat angles C4'-P-C4' energy: -149.750 flat angles P-C4'-P energy: -128.254 tors. eta vs tors. theta energy: -233.607 Dist. restrs. and SS energy: 12.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2676.809144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.809144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.699729 (E_RNA) where: Base-Base interactions energy: -1895.206 where: short stacking energy: -778.300 Base-Backbone interact. energy: -1.304 local terms energy: -784.189506 where: bonds (distance) C4'-P energy: -131.426 bonds (distance) P-C4' energy: -135.887 flat angles C4'-P-C4' energy: -166.315 flat angles P-C4'-P energy: -107.669 tors. eta vs tors. theta energy: -242.893 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2608.895702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.895702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.129849 (E_RNA) where: Base-Base interactions energy: -1860.958 where: short stacking energy: -753.159 Base-Backbone interact. energy: -1.342 local terms energy: -750.829108 where: bonds (distance) C4'-P energy: -141.142 bonds (distance) P-C4' energy: -128.148 flat angles C4'-P-C4' energy: -165.127 flat angles P-C4'-P energy: -101.249 tors. eta vs tors. theta energy: -215.163 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2570.452548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.452548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.786446 (E_RNA) where: Base-Base interactions energy: -1843.999 where: short stacking energy: -759.114 Base-Backbone interact. energy: 2.128 local terms energy: -731.915048 where: bonds (distance) C4'-P energy: -127.935 bonds (distance) P-C4' energy: -126.594 flat angles C4'-P-C4' energy: -152.588 flat angles P-C4'-P energy: -98.900 tors. eta vs tors. theta energy: -225.899 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -2465.638926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.638926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.511205 (E_RNA) where: Base-Base interactions energy: -1768.411 where: short stacking energy: -737.132 Base-Backbone interact. energy: -0.428 local terms energy: -699.672841 where: bonds (distance) C4'-P energy: -121.611 bonds (distance) P-C4' energy: -115.828 flat angles C4'-P-C4' energy: -155.181 flat angles P-C4'-P energy: -92.063 tors. eta vs tors. theta energy: -214.990 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -2400.176902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.176902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.611275 (E_RNA) where: Base-Base interactions energy: -1721.487 where: short stacking energy: -729.632 Base-Backbone interact. energy: -1.235 local terms energy: -681.889460 where: bonds (distance) C4'-P energy: -95.152 bonds (distance) P-C4' energy: -129.356 flat angles C4'-P-C4' energy: -152.865 flat angles P-C4'-P energy: -108.555 tors. eta vs tors. theta energy: -195.963 Dist. restrs. and SS energy: 4.434 (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: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -2339.517131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.517131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.959773 (E_RNA) where: Base-Base interactions energy: -1702.244 where: short stacking energy: -705.012 Base-Backbone interact. energy: -1.724 local terms energy: -643.990915 where: bonds (distance) C4'-P energy: -112.500 bonds (distance) P-C4' energy: -113.314 flat angles C4'-P-C4' energy: -129.353 flat angles P-C4'-P energy: -92.521 tors. eta vs tors. theta energy: -196.303 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: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -2233.591646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.591646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.003689 (E_RNA) where: Base-Base interactions energy: -1626.165 where: short stacking energy: -671.514 Base-Backbone interact. energy: -0.399 local terms energy: -622.439929 where: bonds (distance) C4'-P energy: -102.165 bonds (distance) P-C4' energy: -115.113 flat angles C4'-P-C4' energy: -130.549 flat angles P-C4'-P energy: -86.465 tors. eta vs tors. theta energy: -188.148 Dist. restrs. and SS energy: 15.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -2037.715608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.715608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.831013 (E_RNA) where: Base-Base interactions energy: -1466.154 where: short stacking energy: -600.454 Base-Backbone interact. energy: 6.270 local terms energy: -604.946928 where: bonds (distance) C4'-P energy: -103.874 bonds (distance) P-C4' energy: -99.474 flat angles C4'-P-C4' energy: -139.387 flat angles P-C4'-P energy: -88.177 tors. eta vs tors. theta energy: -174.035 Dist. restrs. and SS energy: 27.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2804.063442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.063442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.061219 (E_RNA) where: Base-Base interactions energy: -2016.467 where: short stacking energy: -842.646 Base-Backbone interact. energy: -3.556 local terms energy: -789.038333 where: bonds (distance) C4'-P energy: -136.850 bonds (distance) P-C4' energy: -146.382 flat angles C4'-P-C4' energy: -156.831 flat angles P-C4'-P energy: -119.677 tors. eta vs tors. theta energy: -229.298 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2728.035589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.035589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.363502 (E_RNA) where: Base-Base interactions energy: -1969.662 where: short stacking energy: -802.238 Base-Backbone interact. energy: -5.399 local terms energy: -765.302884 where: bonds (distance) C4'-P energy: -136.968 bonds (distance) P-C4' energy: -127.605 flat angles C4'-P-C4' energy: -161.831 flat angles P-C4'-P energy: -98.481 tors. eta vs tors. theta energy: -240.418 Dist. restrs. and SS energy: 12.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2636.649202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.649202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.556499 (E_RNA) where: Base-Base interactions energy: -1904.659 where: short stacking energy: -769.869 Base-Backbone interact. energy: -3.001 local terms energy: -731.896401 where: bonds (distance) C4'-P energy: -127.057 bonds (distance) P-C4' energy: -127.842 flat angles C4'-P-C4' energy: -163.287 flat angles P-C4'-P energy: -92.287 tors. eta vs tors. theta energy: -221.424 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2626.758059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.758059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.985619 (E_RNA) where: Base-Base interactions energy: -1875.584 where: short stacking energy: -773.251 Base-Backbone interact. energy: -1.245 local terms energy: -756.157070 where: bonds (distance) C4'-P energy: -132.054 bonds (distance) P-C4' energy: -119.035 flat angles C4'-P-C4' energy: -163.049 flat angles P-C4'-P energy: -108.345 tors. eta vs tors. theta energy: -233.674 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: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2558.484443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.484443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.769234 (E_RNA) where: Base-Base interactions energy: -1836.342 where: short stacking energy: -782.219 Base-Backbone interact. energy: -1.424 local terms energy: -725.003889 where: bonds (distance) C4'-P energy: -113.655 bonds (distance) P-C4' energy: -139.689 flat angles C4'-P-C4' energy: -148.599 flat angles P-C4'-P energy: -99.244 tors. eta vs tors. theta energy: -223.817 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -2480.927739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.927739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.929821 (E_RNA) where: Base-Base interactions energy: -1762.467 where: short stacking energy: -709.571 Base-Backbone interact. energy: -3.589 local terms energy: -716.874150 where: bonds (distance) C4'-P energy: -113.925 bonds (distance) P-C4' energy: -140.056 flat angles C4'-P-C4' energy: -158.663 flat angles P-C4'-P energy: -83.432 tors. eta vs tors. theta energy: -220.798 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -2372.066890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.066890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.295272 (E_RNA) where: Base-Base interactions energy: -1705.089 where: short stacking energy: -692.199 Base-Backbone interact. energy: -2.143 local terms energy: -668.062643 where: bonds (distance) C4'-P energy: -119.510 bonds (distance) P-C4' energy: -118.334 flat angles C4'-P-C4' energy: -144.448 flat angles P-C4'-P energy: -89.340 tors. eta vs tors. theta energy: -196.431 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -2382.221816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.221816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.064390 (E_RNA) where: Base-Base interactions energy: -1718.656 where: short stacking energy: -693.671 Base-Backbone interact. energy: 2.085 local terms energy: -672.493353 where: bonds (distance) C4'-P energy: -108.176 bonds (distance) P-C4' energy: -115.730 flat angles C4'-P-C4' energy: -136.315 flat angles P-C4'-P energy: -102.262 tors. eta vs tors. theta energy: -210.010 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -2179.151174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.151174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.843519 (E_RNA) where: Base-Base interactions energy: -1600.065 where: short stacking energy: -661.674 Base-Backbone interact. energy: -0.322 local terms energy: -595.456199 where: bonds (distance) C4'-P energy: -104.512 bonds (distance) P-C4' energy: -115.716 flat angles C4'-P-C4' energy: -125.833 flat angles P-C4'-P energy: -76.049 tors. eta vs tors. theta energy: -173.346 Dist. restrs. and SS energy: 16.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -2075.913485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.913485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.326469 (E_RNA) where: Base-Base interactions energy: -1490.645 where: short stacking energy: -595.644 Base-Backbone interact. energy: 1.174 local terms energy: -606.854772 where: bonds (distance) C4'-P energy: -93.416 bonds (distance) P-C4' energy: -112.169 flat angles C4'-P-C4' energy: -135.386 flat angles P-C4'-P energy: -87.767 tors. eta vs tors. theta energy: -178.117 Dist. restrs. and SS energy: 20.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2817.041793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.041793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.001436 (E_RNA) where: Base-Base interactions energy: -2006.083 where: short stacking energy: -847.697 Base-Backbone interact. energy: -4.619 local terms energy: -810.299509 where: bonds (distance) C4'-P energy: -129.494 bonds (distance) P-C4' energy: -146.704 flat angles C4'-P-C4' energy: -176.511 flat angles P-C4'-P energy: -114.851 tors. eta vs tors. theta energy: -242.740 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2737.514255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.514255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.635565 (E_RNA) where: Base-Base interactions energy: -1968.096 where: short stacking energy: -821.479 Base-Backbone interact. energy: -2.910 local terms energy: -776.628801 where: bonds (distance) C4'-P energy: -142.560 bonds (distance) P-C4' energy: -145.381 flat angles C4'-P-C4' energy: -159.127 flat angles P-C4'-P energy: -103.535 tors. eta vs tors. theta energy: -226.026 Dist. restrs. and SS energy: 10.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2655.394347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.394347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.023471 (E_RNA) where: Base-Base interactions energy: -1879.125 where: short stacking energy: -794.163 Base-Backbone interact. energy: -2.638 local terms energy: -777.260784 where: bonds (distance) C4'-P energy: -133.066 bonds (distance) P-C4' energy: -142.412 flat angles C4'-P-C4' energy: -157.911 flat angles P-C4'-P energy: -117.081 tors. eta vs tors. theta energy: -226.791 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2618.070828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.070828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.952750 (E_RNA) where: Base-Base interactions energy: -1875.095 where: short stacking energy: -779.417 Base-Backbone interact. energy: -2.387 local terms energy: -744.471387 where: bonds (distance) C4'-P energy: -126.895 bonds (distance) P-C4' energy: -130.063 flat angles C4'-P-C4' energy: -159.755 flat angles P-C4'-P energy: -93.793 tors. eta vs tors. theta energy: -233.966 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -2587.115556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.115556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.793609 (E_RNA) where: Base-Base interactions energy: -1858.948 where: short stacking energy: -770.915 Base-Backbone interact. energy: -1.859 local terms energy: -730.986082 where: bonds (distance) C4'-P energy: -142.832 bonds (distance) P-C4' energy: -108.896 flat angles C4'-P-C4' energy: -150.861 flat angles P-C4'-P energy: -105.206 tors. eta vs tors. theta energy: -223.191 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -2428.419872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.419872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.067552 (E_RNA) where: Base-Base interactions energy: -1721.211 where: short stacking energy: -692.070 Base-Backbone interact. energy: -0.799 local terms energy: -712.057429 where: bonds (distance) C4'-P energy: -129.301 bonds (distance) P-C4' energy: -116.925 flat angles C4'-P-C4' energy: -159.818 flat angles P-C4'-P energy: -91.608 tors. eta vs tors. theta energy: -214.405 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -2438.977909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.977909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.791118 (E_RNA) where: Base-Base interactions energy: -1742.283 where: short stacking energy: -752.544 Base-Backbone interact. energy: -3.166 local terms energy: -700.341696 where: bonds (distance) C4'-P energy: -127.186 bonds (distance) P-C4' energy: -113.347 flat angles C4'-P-C4' energy: -149.240 flat angles P-C4'-P energy: -93.649 tors. eta vs tors. theta energy: -216.920 Dist. restrs. and SS energy: 6.813 (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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -2336.362008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.362008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.203536 (E_RNA) where: Base-Base interactions energy: -1670.442 where: short stacking energy: -698.881 Base-Backbone interact. energy: -2.095 local terms energy: -668.667442 where: bonds (distance) C4'-P energy: -111.141 bonds (distance) P-C4' energy: -104.755 flat angles C4'-P-C4' energy: -150.367 flat angles P-C4'-P energy: -98.336 tors. eta vs tors. theta energy: -204.069 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -2193.349015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.349015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.711651 (E_RNA) where: Base-Base interactions energy: -1577.078 where: short stacking energy: -663.967 Base-Backbone interact. energy: -1.724 local terms energy: -626.908904 where: bonds (distance) C4'-P energy: -124.517 bonds (distance) P-C4' energy: -90.438 flat angles C4'-P-C4' energy: -133.004 flat angles P-C4'-P energy: -82.992 tors. eta vs tors. theta energy: -195.958 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -2107.877077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.877077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.681425 (E_RNA) where: Base-Base interactions energy: -1504.872 where: short stacking energy: -608.197 Base-Backbone interact. energy: -2.783 local terms energy: -609.026298 where: bonds (distance) C4'-P energy: -94.827 bonds (distance) P-C4' energy: -131.983 flat angles C4'-P-C4' energy: -130.659 flat angles P-C4'-P energy: -71.408 tors. eta vs tors. theta energy: -180.149 Dist. restrs. and SS energy: 8.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2792.556916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.556916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.759018 (E_RNA) where: Base-Base interactions energy: -1993.142 where: short stacking energy: -832.194 Base-Backbone interact. energy: -6.972 local terms energy: -798.645359 where: bonds (distance) C4'-P energy: -144.479 bonds (distance) P-C4' energy: -135.166 flat angles C4'-P-C4' energy: -165.611 flat angles P-C4'-P energy: -110.139 tors. eta vs tors. theta energy: -243.251 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2720.126723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.126723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.738975 (E_RNA) where: Base-Base interactions energy: -1971.618 where: short stacking energy: -793.090 Base-Backbone interact. energy: -5.071 local terms energy: -752.050075 where: bonds (distance) C4'-P energy: -140.328 bonds (distance) P-C4' energy: -137.586 flat angles C4'-P-C4' energy: -152.161 flat angles P-C4'-P energy: -98.319 tors. eta vs tors. theta energy: -223.657 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: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2695.312272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.312272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.944607 (E_RNA) where: Base-Base interactions energy: -1925.173 where: short stacking energy: -805.159 Base-Backbone interact. energy: -1.324 local terms energy: -771.448148 where: bonds (distance) C4'-P energy: -125.830 bonds (distance) P-C4' energy: -141.310 flat angles C4'-P-C4' energy: -154.285 flat angles P-C4'-P energy: -115.550 tors. eta vs tors. theta energy: -234.474 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2644.602469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.602469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.758088 (E_RNA) where: Base-Base interactions energy: -1882.613 where: short stacking energy: -797.853 Base-Backbone interact. energy: -3.577 local terms energy: -762.567876 where: bonds (distance) C4'-P energy: -123.025 bonds (distance) P-C4' energy: -146.218 flat angles C4'-P-C4' energy: -151.539 flat angles P-C4'-P energy: -101.702 tors. eta vs tors. theta energy: -240.084 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: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2568.823008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.823008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.721162 (E_RNA) where: Base-Base interactions energy: -1837.919 where: short stacking energy: -772.871 Base-Backbone interact. energy: 2.466 local terms energy: -739.268436 where: bonds (distance) C4'-P energy: -119.853 bonds (distance) P-C4' energy: -123.658 flat angles C4'-P-C4' energy: -155.487 flat angles P-C4'-P energy: -95.179 tors. eta vs tors. theta energy: -245.091 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -2436.974596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.974596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.011084 (E_RNA) where: Base-Base interactions energy: -1750.382 where: short stacking energy: -737.094 Base-Backbone interact. energy: -3.517 local terms energy: -688.111928 where: bonds (distance) C4'-P energy: -121.086 bonds (distance) P-C4' energy: -117.488 flat angles C4'-P-C4' energy: -142.473 flat angles P-C4'-P energy: -92.868 tors. eta vs tors. theta energy: -214.196 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -2445.849714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.849714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.147074 (E_RNA) where: Base-Base interactions energy: -1739.136 where: short stacking energy: -722.270 Base-Backbone interact. energy: -2.768 local terms energy: -709.242994 where: bonds (distance) C4'-P energy: -122.687 bonds (distance) P-C4' energy: -135.845 flat angles C4'-P-C4' energy: -145.201 flat angles P-C4'-P energy: -102.813 tors. eta vs tors. theta energy: -202.697 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -2390.627121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.627121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.491360 (E_RNA) where: Base-Base interactions energy: -1746.321 where: short stacking energy: -692.984 Base-Backbone interact. energy: -1.482 local terms energy: -647.687780 where: bonds (distance) C4'-P energy: -100.394 bonds (distance) P-C4' energy: -99.837 flat angles C4'-P-C4' energy: -149.795 flat angles P-C4'-P energy: -87.190 tors. eta vs tors. theta energy: -210.472 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -2161.163692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.163692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.851658 (E_RNA) where: Base-Base interactions energy: -1579.959 where: short stacking energy: -665.309 Base-Backbone interact. energy: -0.033 local terms energy: -605.859482 where: bonds (distance) C4'-P energy: -96.568 bonds (distance) P-C4' energy: -93.409 flat angles C4'-P-C4' energy: -150.603 flat angles P-C4'-P energy: -82.326 tors. eta vs tors. theta energy: -182.953 Dist. restrs. and SS energy: 24.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -2046.173591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.173591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.696272 (E_RNA) where: Base-Base interactions energy: -1493.920 where: short stacking energy: -584.702 Base-Backbone interact. energy: 5.862 local terms energy: -571.637709 where: bonds (distance) C4'-P energy: -90.796 bonds (distance) P-C4' energy: -92.830 flat angles C4'-P-C4' energy: -137.157 flat angles P-C4'-P energy: -83.136 tors. eta vs tors. theta energy: -167.719 Dist. restrs. and SS energy: 13.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2792.029431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.029431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.038047 (E_RNA) where: Base-Base interactions energy: -1984.592 where: short stacking energy: -822.824 Base-Backbone interact. energy: -2.478 local terms energy: -808.967233 where: bonds (distance) C4'-P energy: -135.716 bonds (distance) P-C4' energy: -148.689 flat angles C4'-P-C4' energy: -165.519 flat angles P-C4'-P energy: -116.590 tors. eta vs tors. theta energy: -242.453 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2683.852733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.852733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.643841 (E_RNA) where: Base-Base interactions energy: -1942.057 where: short stacking energy: -824.851 Base-Backbone interact. energy: -1.501 local terms energy: -749.085633 where: bonds (distance) C4'-P energy: -125.330 bonds (distance) P-C4' energy: -137.884 flat angles C4'-P-C4' energy: -153.160 flat angles P-C4'-P energy: -104.373 tors. eta vs tors. theta energy: -228.339 Dist. restrs. and SS energy: 8.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2672.996025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.996025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.727447 (E_RNA) where: Base-Base interactions energy: -1929.321 where: short stacking energy: -801.699 Base-Backbone interact. energy: -2.583 local terms energy: -744.823405 where: bonds (distance) C4'-P energy: -124.352 bonds (distance) P-C4' energy: -133.172 flat angles C4'-P-C4' energy: -148.937 flat angles P-C4'-P energy: -101.866 tors. eta vs tors. theta energy: -236.496 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2634.028522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.028522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.624984 (E_RNA) where: Base-Base interactions energy: -1887.859 where: short stacking energy: -791.780 Base-Backbone interact. energy: -1.977 local terms energy: -746.789279 where: bonds (distance) C4'-P energy: -118.383 bonds (distance) P-C4' energy: -135.604 flat angles C4'-P-C4' energy: -152.333 flat angles P-C4'-P energy: -108.689 tors. eta vs tors. theta energy: -231.780 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2584.788018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.788018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.297285 (E_RNA) where: Base-Base interactions energy: -1858.654 where: short stacking energy: -776.338 Base-Backbone interact. energy: 3.394 local terms energy: -731.037779 where: bonds (distance) C4'-P energy: -132.435 bonds (distance) P-C4' energy: -115.274 flat angles C4'-P-C4' energy: -153.616 flat angles P-C4'-P energy: -91.358 tors. eta vs tors. theta energy: -238.355 Dist. restrs. and SS energy: 1.509 (S_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: 321 Temperature: 1.150000 Total energy: -2410.980582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.980582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.504259 (E_RNA) where: Base-Base interactions energy: -1768.004 where: short stacking energy: -735.880 Base-Backbone interact. energy: -2.852 local terms energy: -643.648116 where: bonds (distance) C4'-P energy: -122.259 bonds (distance) P-C4' energy: -101.859 flat angles C4'-P-C4' energy: -121.832 flat angles P-C4'-P energy: -93.978 tors. eta vs tors. theta energy: -203.721 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -2437.433264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.433264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.024191 (E_RNA) where: Base-Base interactions energy: -1753.871 where: short stacking energy: -753.400 Base-Backbone interact. energy: -1.400 local terms energy: -689.752863 where: bonds (distance) C4'-P energy: -103.422 bonds (distance) P-C4' energy: -117.684 flat angles C4'-P-C4' energy: -151.676 flat angles P-C4'-P energy: -95.776 tors. eta vs tors. theta energy: -221.194 Dist. restrs. and SS energy: 7.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -2376.417832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.417832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.633902 (E_RNA) where: Base-Base interactions energy: -1706.455 where: short stacking energy: -700.886 Base-Backbone interact. energy: 0.246 local terms energy: -674.425170 where: bonds (distance) C4'-P energy: -100.127 bonds (distance) P-C4' energy: -127.430 flat angles C4'-P-C4' energy: -148.495 flat angles P-C4'-P energy: -93.211 tors. eta vs tors. theta energy: -205.163 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -2203.704947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.704947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.343923 (E_RNA) where: Base-Base interactions energy: -1597.322 where: short stacking energy: -667.682 Base-Backbone interact. energy: -0.647 local terms energy: -623.374877 where: bonds (distance) C4'-P energy: -108.427 bonds (distance) P-C4' energy: -101.983 flat angles C4'-P-C4' energy: -147.841 flat angles P-C4'-P energy: -85.330 tors. eta vs tors. theta energy: -179.793 Dist. restrs. and SS energy: 17.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -2140.771396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.771396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.764482 (E_RNA) where: Base-Base interactions energy: -1533.407 where: short stacking energy: -646.309 Base-Backbone interact. energy: -1.556 local terms energy: -613.801998 where: bonds (distance) C4'-P energy: -104.517 bonds (distance) P-C4' energy: -113.677 flat angles C4'-P-C4' energy: -127.921 flat angles P-C4'-P energy: -87.387 tors. eta vs tors. theta energy: -180.299 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2773.301836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.301836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.501283 (E_RNA) where: Base-Base interactions energy: -1967.175 where: short stacking energy: -824.743 Base-Backbone interact. energy: -1.853 local terms energy: -809.473398 where: bonds (distance) C4'-P energy: -152.060 bonds (distance) P-C4' energy: -141.724 flat angles C4'-P-C4' energy: -167.680 flat angles P-C4'-P energy: -110.496 tors. eta vs tors. theta energy: -237.514 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: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2703.956401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.956401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.411640 (E_RNA) where: Base-Base interactions energy: -1925.669 where: short stacking energy: -797.345 Base-Backbone interact. energy: -2.397 local terms energy: -787.344935 where: bonds (distance) C4'-P energy: -132.863 bonds (distance) P-C4' energy: -157.264 flat angles C4'-P-C4' energy: -154.629 flat angles P-C4'-P energy: -114.519 tors. eta vs tors. theta energy: -228.070 Dist. restrs. and SS energy: 11.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2668.584569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.584569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.093521 (E_RNA) where: Base-Base interactions energy: -1915.249 where: short stacking energy: -811.725 Base-Backbone interact. energy: -2.731 local terms energy: -756.112877 where: bonds (distance) C4'-P energy: -134.946 bonds (distance) P-C4' energy: -124.114 flat angles C4'-P-C4' energy: -152.044 flat angles P-C4'-P energy: -109.193 tors. eta vs tors. theta energy: -235.816 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: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2659.094509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.094509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.264566 (E_RNA) where: Base-Base interactions energy: -1885.749 where: short stacking energy: -805.118 Base-Backbone interact. energy: -1.071 local terms energy: -776.443988 where: bonds (distance) C4'-P energy: -128.917 bonds (distance) P-C4' energy: -144.189 flat angles C4'-P-C4' energy: -163.118 flat angles P-C4'-P energy: -102.934 tors. eta vs tors. theta energy: -237.286 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2579.296840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.296840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.649875 (E_RNA) where: Base-Base interactions energy: -1822.187 where: short stacking energy: -772.350 Base-Backbone interact. energy: -1.362 local terms energy: -760.100254 where: bonds (distance) C4'-P energy: -134.380 bonds (distance) P-C4' energy: -137.827 flat angles C4'-P-C4' energy: -156.093 flat angles P-C4'-P energy: -104.563 tors. eta vs tors. theta energy: -227.237 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -2453.035648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.035648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.838832 (E_RNA) where: Base-Base interactions energy: -1743.001 where: short stacking energy: -725.298 Base-Backbone interact. energy: -1.695 local terms energy: -711.142703 where: bonds (distance) C4'-P energy: -121.779 bonds (distance) P-C4' energy: -130.689 flat angles C4'-P-C4' energy: -156.097 flat angles P-C4'-P energy: -96.741 tors. eta vs tors. theta energy: -205.837 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: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -2433.046749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.046749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.309339 (E_RNA) where: Base-Base interactions energy: -1757.098 where: short stacking energy: -717.525 Base-Backbone interact. energy: 2.210 local terms energy: -684.421287 where: bonds (distance) C4'-P energy: -125.650 bonds (distance) P-C4' energy: -100.229 flat angles C4'-P-C4' energy: -152.975 flat angles P-C4'-P energy: -94.776 tors. eta vs tors. theta energy: -210.791 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: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -2369.924658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.924658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.559462 (E_RNA) where: Base-Base interactions energy: -1734.933 where: short stacking energy: -682.975 Base-Backbone interact. energy: 2.218 local terms energy: -643.845093 where: bonds (distance) C4'-P energy: -117.961 bonds (distance) P-C4' energy: -96.438 flat angles C4'-P-C4' energy: -133.224 flat angles P-C4'-P energy: -82.977 tors. eta vs tors. theta energy: -213.246 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -2204.703272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.703272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.296749 (E_RNA) where: Base-Base interactions energy: -1604.515 where: short stacking energy: -635.038 Base-Backbone interact. energy: -0.155 local terms energy: -617.626527 where: bonds (distance) C4'-P energy: -112.465 bonds (distance) P-C4' energy: -103.083 flat angles C4'-P-C4' energy: -131.147 flat angles P-C4'-P energy: -92.838 tors. eta vs tors. theta energy: -178.093 Dist. restrs. and SS energy: 17.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -2124.970297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.970297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.178744 (E_RNA) where: Base-Base interactions energy: -1540.824 where: short stacking energy: -662.291 Base-Backbone interact. energy: -0.006 local terms energy: -596.348112 where: bonds (distance) C4'-P energy: -109.009 bonds (distance) P-C4' energy: -92.201 flat angles C4'-P-C4' energy: -128.753 flat angles P-C4'-P energy: -71.855 tors. eta vs tors. theta energy: -194.530 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2784.707608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.707608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.282201 (E_RNA) where: Base-Base interactions energy: -1963.676 where: short stacking energy: -786.807 Base-Backbone interact. energy: -2.842 local terms energy: -820.763479 where: bonds (distance) C4'-P energy: -136.075 bonds (distance) P-C4' energy: -142.097 flat angles C4'-P-C4' energy: -180.770 flat angles P-C4'-P energy: -119.204 tors. eta vs tors. theta energy: -242.618 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2714.168268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.168268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.154235 (E_RNA) where: Base-Base interactions energy: -1931.318 where: short stacking energy: -809.488 Base-Backbone interact. energy: -0.928 local terms energy: -788.908939 where: bonds (distance) C4'-P energy: -142.474 bonds (distance) P-C4' energy: -138.160 flat angles C4'-P-C4' energy: -166.467 flat angles P-C4'-P energy: -120.923 tors. eta vs tors. theta energy: -220.886 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2663.063806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.063806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.667028 (E_RNA) where: Base-Base interactions energy: -1890.463 where: short stacking energy: -789.632 Base-Backbone interact. energy: -3.124 local terms energy: -779.080149 where: bonds (distance) C4'-P energy: -138.478 bonds (distance) P-C4' energy: -146.697 flat angles C4'-P-C4' energy: -158.935 flat angles P-C4'-P energy: -112.122 tors. eta vs tors. theta energy: -222.848 Dist. restrs. and SS energy: 9.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2627.652063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.652063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.541655 (E_RNA) where: Base-Base interactions energy: -1868.626 where: short stacking energy: -784.005 Base-Backbone interact. energy: -2.316 local terms energy: -759.598839 where: bonds (distance) C4'-P energy: -133.930 bonds (distance) P-C4' energy: -128.593 flat angles C4'-P-C4' energy: -152.811 flat angles P-C4'-P energy: -103.127 tors. eta vs tors. theta energy: -241.139 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2571.757060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.757060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.479186 (E_RNA) where: Base-Base interactions energy: -1847.233 where: short stacking energy: -776.084 Base-Backbone interact. energy: 0.558 local terms energy: -729.804330 where: bonds (distance) C4'-P energy: -117.114 bonds (distance) P-C4' energy: -130.547 flat angles C4'-P-C4' energy: -140.379 flat angles P-C4'-P energy: -111.703 tors. eta vs tors. theta energy: -230.061 Dist. restrs. and SS energy: 4.722 (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: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -2403.752569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.752569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.557101 (E_RNA) where: Base-Base interactions energy: -1709.407 where: short stacking energy: -707.594 Base-Backbone interact. energy: 0.367 local terms energy: -701.517061 where: bonds (distance) C4'-P energy: -117.651 bonds (distance) P-C4' energy: -127.367 flat angles C4'-P-C4' energy: -151.454 flat angles P-C4'-P energy: -97.532 tors. eta vs tors. theta energy: -207.514 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: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -2407.071007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.071007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.514649 (E_RNA) where: Base-Base interactions energy: -1691.008 where: short stacking energy: -719.105 Base-Backbone interact. energy: 0.318 local terms energy: -719.823978 where: bonds (distance) C4'-P energy: -125.862 bonds (distance) P-C4' energy: -139.991 flat angles C4'-P-C4' energy: -141.238 flat angles P-C4'-P energy: -100.656 tors. eta vs tors. theta energy: -212.078 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -2349.358908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.358908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.714236 (E_RNA) where: Base-Base interactions energy: -1726.427 where: short stacking energy: -703.869 Base-Backbone interact. energy: -1.605 local terms energy: -630.682927 where: bonds (distance) C4'-P energy: -99.292 bonds (distance) P-C4' energy: -91.200 flat angles C4'-P-C4' energy: -145.306 flat angles P-C4'-P energy: -94.140 tors. eta vs tors. theta energy: -200.744 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: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -2182.419032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.419032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.483146 (E_RNA) where: Base-Base interactions energy: -1589.063 where: short stacking energy: -665.498 Base-Backbone interact. energy: -2.566 local terms energy: -608.853601 where: bonds (distance) C4'-P energy: -107.779 bonds (distance) P-C4' energy: -114.178 flat angles C4'-P-C4' energy: -115.343 flat angles P-C4'-P energy: -83.491 tors. eta vs tors. theta energy: -188.062 Dist. restrs. and SS energy: 18.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -2129.085599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.085599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.134659 (E_RNA) where: Base-Base interactions energy: -1544.221 where: short stacking energy: -645.752 Base-Backbone interact. energy: 2.933 local terms energy: -599.846925 where: bonds (distance) C4'-P energy: -112.824 bonds (distance) P-C4' energy: -95.343 flat angles C4'-P-C4' energy: -139.230 flat angles P-C4'-P energy: -70.649 tors. eta vs tors. theta energy: -181.801 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: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2784.974850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.974850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.355241 (E_RNA) where: Base-Base interactions energy: -1981.104 where: short stacking energy: -825.719 Base-Backbone interact. energy: -2.080 local terms energy: -804.171305 where: bonds (distance) C4'-P energy: -145.565 bonds (distance) P-C4' energy: -150.720 flat angles C4'-P-C4' energy: -156.187 flat angles P-C4'-P energy: -112.598 tors. eta vs tors. theta energy: -239.101 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2712.686723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.686723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.427419 (E_RNA) where: Base-Base interactions energy: -1921.670 where: short stacking energy: -815.537 Base-Backbone interact. energy: -2.651 local terms energy: -798.106807 where: bonds (distance) C4'-P energy: -145.302 bonds (distance) P-C4' energy: -133.097 flat angles C4'-P-C4' energy: -156.004 flat angles P-C4'-P energy: -122.104 tors. eta vs tors. theta energy: -241.600 Dist. restrs. and SS energy: 9.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2652.878556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.878556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.933711 (E_RNA) where: Base-Base interactions energy: -1872.560 where: short stacking energy: -773.624 Base-Backbone interact. energy: -3.124 local terms energy: -785.249947 where: bonds (distance) C4'-P energy: -143.438 bonds (distance) P-C4' energy: -144.156 flat angles C4'-P-C4' energy: -164.519 flat angles P-C4'-P energy: -105.657 tors. eta vs tors. theta energy: -227.480 Dist. restrs. and SS energy: 8.055 (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: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2634.592533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.592533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.791055 (E_RNA) where: Base-Base interactions energy: -1908.314 where: short stacking energy: -795.517 Base-Backbone interact. energy: -3.642 local terms energy: -725.835440 where: bonds (distance) C4'-P energy: -117.070 bonds (distance) P-C4' energy: -118.215 flat angles C4'-P-C4' energy: -157.216 flat angles P-C4'-P energy: -96.907 tors. eta vs tors. theta energy: -236.427 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2433.653185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.653185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.521868 (E_RNA) where: Base-Base interactions energy: -1785.363 where: short stacking energy: -731.417 Base-Backbone interact. energy: -2.615 local terms energy: -649.543889 where: bonds (distance) C4'-P energy: -105.548 bonds (distance) P-C4' energy: -114.229 flat angles C4'-P-C4' energy: -142.026 flat angles P-C4'-P energy: -96.175 tors. eta vs tors. theta energy: -191.566 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -2533.879905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.879905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.551926 (E_RNA) where: Base-Base interactions energy: -1814.626 where: short stacking energy: -762.763 Base-Backbone interact. energy: -1.748 local terms energy: -720.177999 where: bonds (distance) C4'-P energy: -105.209 bonds (distance) P-C4' energy: -140.038 flat angles C4'-P-C4' energy: -156.025 flat angles P-C4'-P energy: -100.992 tors. eta vs tors. theta energy: -217.913 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -2391.893388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.893388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.674291 (E_RNA) where: Base-Base interactions energy: -1709.501 where: short stacking energy: -696.020 Base-Backbone interact. energy: 0.652 local terms energy: -690.824616 where: bonds (distance) C4'-P energy: -118.956 bonds (distance) P-C4' energy: -140.881 flat angles C4'-P-C4' energy: -143.720 flat angles P-C4'-P energy: -83.723 tors. eta vs tors. theta energy: -203.545 Dist. restrs. and SS energy: 7.781 (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: 324 Temperature: 1.250000 Total energy: -2344.141753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.141753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.271568 (E_RNA) where: Base-Base interactions energy: -1674.924 where: short stacking energy: -677.585 Base-Backbone interact. energy: -1.198 local terms energy: -674.149441 where: bonds (distance) C4'-P energy: -133.112 bonds (distance) P-C4' energy: -121.920 flat angles C4'-P-C4' energy: -138.893 flat angles P-C4'-P energy: -80.297 tors. eta vs tors. theta energy: -199.927 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: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -2203.337304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.337304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.361010 (E_RNA) where: Base-Base interactions energy: -1559.500 where: short stacking energy: -664.424 Base-Backbone interact. energy: -1.592 local terms energy: -654.269684 where: bonds (distance) C4'-P energy: -111.062 bonds (distance) P-C4' energy: -122.838 flat angles C4'-P-C4' energy: -128.772 flat angles P-C4'-P energy: -89.405 tors. eta vs tors. theta energy: -202.192 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: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -2179.579221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.579221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.218377 (E_RNA) where: Base-Base interactions energy: -1562.097 where: short stacking energy: -647.506 Base-Backbone interact. energy: 1.528 local terms energy: -633.649202 where: bonds (distance) C4'-P energy: -99.343 bonds (distance) P-C4' energy: -139.164 flat angles C4'-P-C4' energy: -122.176 flat angles P-C4'-P energy: -85.769 tors. eta vs tors. theta energy: -187.197 Dist. restrs. and SS energy: 14.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2768.331075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.331075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.495694 (E_RNA) where: Base-Base interactions energy: -1948.247 where: short stacking energy: -817.086 Base-Backbone interact. energy: -3.190 local terms energy: -819.058325 where: bonds (distance) C4'-P energy: -142.866 bonds (distance) P-C4' energy: -148.982 flat angles C4'-P-C4' energy: -164.853 flat angles P-C4'-P energy: -124.899 tors. eta vs tors. theta energy: -237.459 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2712.855890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.855890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.883107 (E_RNA) where: Base-Base interactions energy: -1926.380 where: short stacking energy: -828.194 Base-Backbone interact. energy: -1.771 local terms energy: -786.732083 where: bonds (distance) C4'-P energy: -132.962 bonds (distance) P-C4' energy: -129.530 flat angles C4'-P-C4' energy: -177.377 flat angles P-C4'-P energy: -107.947 tors. eta vs tors. theta energy: -238.916 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2663.914998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.914998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.799743 (E_RNA) where: Base-Base interactions energy: -1898.803 where: short stacking energy: -795.410 Base-Backbone interact. energy: -0.902 local terms energy: -772.094744 where: bonds (distance) C4'-P energy: -140.996 bonds (distance) P-C4' energy: -135.141 flat angles C4'-P-C4' energy: -158.871 flat angles P-C4'-P energy: -112.227 tors. eta vs tors. theta energy: -224.860 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2632.649731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.649731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.516836 (E_RNA) where: Base-Base interactions energy: -1873.054 where: short stacking energy: -802.628 Base-Backbone interact. energy: -3.355 local terms energy: -760.107897 where: bonds (distance) C4'-P energy: -133.437 bonds (distance) P-C4' energy: -140.059 flat angles C4'-P-C4' energy: -158.566 flat angles P-C4'-P energy: -97.385 tors. eta vs tors. theta energy: -230.661 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2470.924845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.924845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.616275 (E_RNA) where: Base-Base interactions energy: -1781.854 where: short stacking energy: -746.174 Base-Backbone interact. energy: -1.102 local terms energy: -691.660304 where: bonds (distance) C4'-P energy: -114.858 bonds (distance) P-C4' energy: -129.405 flat angles C4'-P-C4' energy: -156.143 flat angles P-C4'-P energy: -89.669 tors. eta vs tors. theta energy: -201.586 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -2525.631040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.631040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.146853 (E_RNA) where: Base-Base interactions energy: -1807.135 where: short stacking energy: -770.746 Base-Backbone interact. energy: -0.904 local terms energy: -721.108412 where: bonds (distance) C4'-P energy: -119.498 bonds (distance) P-C4' energy: -126.045 flat angles C4'-P-C4' energy: -158.277 flat angles P-C4'-P energy: -91.321 tors. eta vs tors. theta energy: -225.968 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -2378.178635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.178635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.984974 (E_RNA) where: Base-Base interactions energy: -1733.129 where: short stacking energy: -725.782 Base-Backbone interact. energy: -1.502 local terms energy: -648.354144 where: bonds (distance) C4'-P energy: -113.733 bonds (distance) P-C4' energy: -106.270 flat angles C4'-P-C4' energy: -143.078 flat angles P-C4'-P energy: -81.597 tors. eta vs tors. theta energy: -203.676 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -2371.141798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.141798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.588605 (E_RNA) where: Base-Base interactions energy: -1725.650 where: short stacking energy: -707.091 Base-Backbone interact. energy: -0.161 local terms energy: -650.777245 where: bonds (distance) C4'-P energy: -96.205 bonds (distance) P-C4' energy: -121.198 flat angles C4'-P-C4' energy: -148.367 flat angles P-C4'-P energy: -86.117 tors. eta vs tors. theta energy: -198.890 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -2174.483714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.483714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.773076 (E_RNA) where: Base-Base interactions energy: -1589.073 where: short stacking energy: -646.473 Base-Backbone interact. energy: 0.313 local terms energy: -594.012656 where: bonds (distance) C4'-P energy: -93.549 bonds (distance) P-C4' energy: -92.121 flat angles C4'-P-C4' energy: -137.096 flat angles P-C4'-P energy: -83.910 tors. eta vs tors. theta energy: -187.336 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: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -2150.184475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.184475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.479752 (E_RNA) where: Base-Base interactions energy: -1556.575 where: short stacking energy: -634.876 Base-Backbone interact. energy: -3.630 local terms energy: -613.274671 where: bonds (distance) C4'-P energy: -116.590 bonds (distance) P-C4' energy: -90.271 flat angles C4'-P-C4' energy: -136.771 flat angles P-C4'-P energy: -82.302 tors. eta vs tors. theta energy: -187.340 Dist. restrs. and SS energy: 23.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2802.397485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.397485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.097484 (E_RNA) where: Base-Base interactions energy: -1987.712 where: short stacking energy: -832.273 Base-Backbone interact. energy: -2.715 local terms energy: -814.670171 where: bonds (distance) C4'-P energy: -132.359 bonds (distance) P-C4' energy: -159.470 flat angles C4'-P-C4' energy: -173.146 flat angles P-C4'-P energy: -108.770 tors. eta vs tors. theta energy: -240.925 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2719.510748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.510748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.970246 (E_RNA) where: Base-Base interactions energy: -1939.652 where: short stacking energy: -797.454 Base-Backbone interact. energy: -3.315 local terms energy: -780.003343 where: bonds (distance) C4'-P energy: -137.492 bonds (distance) P-C4' energy: -147.764 flat angles C4'-P-C4' energy: -155.047 flat angles P-C4'-P energy: -111.180 tors. eta vs tors. theta energy: -228.520 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2683.469805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.469805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.715437 (E_RNA) where: Base-Base interactions energy: -1894.280 where: short stacking energy: -813.530 Base-Backbone interact. energy: -0.848 local terms energy: -792.587002 where: bonds (distance) C4'-P energy: -124.775 bonds (distance) P-C4' energy: -155.866 flat angles C4'-P-C4' energy: -173.989 flat angles P-C4'-P energy: -101.569 tors. eta vs tors. theta energy: -236.388 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2607.833260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.833260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.690978 (E_RNA) where: Base-Base interactions energy: -1852.764 where: short stacking energy: -774.010 Base-Backbone interact. energy: 2.812 local terms energy: -765.739614 where: bonds (distance) C4'-P energy: -132.110 bonds (distance) P-C4' energy: -144.225 flat angles C4'-P-C4' energy: -153.459 flat angles P-C4'-P energy: -110.917 tors. eta vs tors. theta energy: -225.029 Dist. restrs. and SS energy: 7.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2563.240606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.240606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.690808 (E_RNA) where: Base-Base interactions energy: -1813.973 where: short stacking energy: -781.836 Base-Backbone interact. energy: -4.226 local terms energy: -748.491739 where: bonds (distance) C4'-P energy: -123.420 bonds (distance) P-C4' energy: -129.739 flat angles C4'-P-C4' energy: -148.648 flat angles P-C4'-P energy: -112.048 tors. eta vs tors. theta energy: -234.637 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -2419.128406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.128406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.292415 (E_RNA) where: Base-Base interactions energy: -1730.138 where: short stacking energy: -703.787 Base-Backbone interact. energy: 3.347 local terms energy: -698.501059 where: bonds (distance) C4'-P energy: -133.795 bonds (distance) P-C4' energy: -107.955 flat angles C4'-P-C4' energy: -154.083 flat angles P-C4'-P energy: -100.660 tors. eta vs tors. theta energy: -202.008 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: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -2426.197677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.197677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.552384 (E_RNA) where: Base-Base interactions energy: -1736.699 where: short stacking energy: -713.228 Base-Backbone interact. energy: 6.368 local terms energy: -699.220790 where: bonds (distance) C4'-P energy: -120.617 bonds (distance) P-C4' energy: -126.062 flat angles C4'-P-C4' energy: -147.308 flat angles P-C4'-P energy: -84.972 tors. eta vs tors. theta energy: -220.262 Dist. restrs. and SS energy: 3.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -2346.773951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.773951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.052805 (E_RNA) where: Base-Base interactions energy: -1669.126 where: short stacking energy: -670.761 Base-Backbone interact. energy: -2.684 local terms energy: -679.243670 where: bonds (distance) C4'-P energy: -100.279 bonds (distance) P-C4' energy: -130.837 flat angles C4'-P-C4' energy: -138.045 flat angles P-C4'-P energy: -101.102 tors. eta vs tors. theta energy: -208.980 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -2204.210796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.210796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.481540 (E_RNA) where: Base-Base interactions energy: -1619.621 where: short stacking energy: -677.130 Base-Backbone interact. energy: -2.184 local terms energy: -591.675994 where: bonds (distance) C4'-P energy: -80.156 bonds (distance) P-C4' energy: -104.872 flat angles C4'-P-C4' energy: -142.996 flat angles P-C4'-P energy: -82.597 tors. eta vs tors. theta energy: -181.054 Dist. restrs. and SS energy: 9.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -2171.158258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.158258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.440389 (E_RNA) where: Base-Base interactions energy: -1597.590 where: short stacking energy: -655.669 Base-Backbone interact. energy: 0.461 local terms energy: -592.311440 where: bonds (distance) C4'-P energy: -88.794 bonds (distance) P-C4' energy: -92.914 flat angles C4'-P-C4' energy: -138.663 flat angles P-C4'-P energy: -91.353 tors. eta vs tors. theta energy: -180.587 Dist. restrs. and SS energy: 18.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2792.426121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.426121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.411450 (E_RNA) where: Base-Base interactions energy: -1979.899 where: short stacking energy: -837.667 Base-Backbone interact. energy: -0.450 local terms energy: -815.062856 where: bonds (distance) C4'-P energy: -141.098 bonds (distance) P-C4' energy: -144.784 flat angles C4'-P-C4' energy: -176.991 flat angles P-C4'-P energy: -110.941 tors. eta vs tors. theta energy: -241.249 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2711.235900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.235900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.166456 (E_RNA) where: Base-Base interactions energy: -1947.108 where: short stacking energy: -805.110 Base-Backbone interact. energy: -1.476 local terms energy: -764.582125 where: bonds (distance) C4'-P energy: -146.268 bonds (distance) P-C4' energy: -136.295 flat angles C4'-P-C4' energy: -141.235 flat angles P-C4'-P energy: -113.435 tors. eta vs tors. theta energy: -227.349 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2684.817639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.817639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.030128 (E_RNA) where: Base-Base interactions energy: -1921.585 where: short stacking energy: -797.862 Base-Backbone interact. energy: 0.381 local terms energy: -765.825852 where: bonds (distance) C4'-P energy: -138.319 bonds (distance) P-C4' energy: -132.192 flat angles C4'-P-C4' energy: -167.478 flat angles P-C4'-P energy: -109.235 tors. eta vs tors. theta energy: -218.602 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2625.014611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.014611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.645449 (E_RNA) where: Base-Base interactions energy: -1862.777 where: short stacking energy: -782.424 Base-Backbone interact. energy: -1.180 local terms energy: -764.688760 where: bonds (distance) C4'-P energy: -131.146 bonds (distance) P-C4' energy: -135.095 flat angles C4'-P-C4' energy: -150.392 flat angles P-C4'-P energy: -113.791 tors. eta vs tors. theta energy: -234.265 Dist. restrs. and SS energy: 3.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2635.564708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.564708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.596189 (E_RNA) where: Base-Base interactions energy: -1872.540 where: short stacking energy: -779.109 Base-Backbone interact. energy: 0.311 local terms energy: -772.367324 where: bonds (distance) C4'-P energy: -131.714 bonds (distance) P-C4' energy: -138.281 flat angles C4'-P-C4' energy: -165.761 flat angles P-C4'-P energy: -110.266 tors. eta vs tors. theta energy: -226.345 Dist. restrs. and SS energy: 9.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -2471.673218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.673218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.855333 (E_RNA) where: Base-Base interactions energy: -1769.265 where: short stacking energy: -745.157 Base-Backbone interact. energy: 0.416 local terms energy: -707.005738 where: bonds (distance) C4'-P energy: -118.022 bonds (distance) P-C4' energy: -131.449 flat angles C4'-P-C4' energy: -144.857 flat angles P-C4'-P energy: -98.013 tors. eta vs tors. theta energy: -214.664 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: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -2382.376779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.376779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.563076 (E_RNA) where: Base-Base interactions energy: -1712.682 where: short stacking energy: -718.899 Base-Backbone interact. energy: -1.846 local terms energy: -674.034968 where: bonds (distance) C4'-P energy: -100.526 bonds (distance) P-C4' energy: -128.413 flat angles C4'-P-C4' energy: -139.366 flat angles P-C4'-P energy: -101.025 tors. eta vs tors. theta energy: -204.705 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -2339.399550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.399550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.573498 (E_RNA) where: Base-Base interactions energy: -1697.017 where: short stacking energy: -678.581 Base-Backbone interact. energy: -1.541 local terms energy: -646.015150 where: bonds (distance) C4'-P energy: -114.729 bonds (distance) P-C4' energy: -119.194 flat angles C4'-P-C4' energy: -134.249 flat angles P-C4'-P energy: -78.476 tors. eta vs tors. theta energy: -199.367 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -2199.459949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.459949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.033465 (E_RNA) where: Base-Base interactions energy: -1591.580 where: short stacking energy: -676.734 Base-Backbone interact. energy: -2.332 local terms energy: -614.121764 where: bonds (distance) C4'-P energy: -98.713 bonds (distance) P-C4' energy: -101.072 flat angles C4'-P-C4' energy: -141.829 flat angles P-C4'-P energy: -85.054 tors. eta vs tors. theta energy: -187.455 Dist. restrs. and SS energy: 8.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -2187.684897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.684897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.896611 (E_RNA) where: Base-Base interactions energy: -1574.218 where: short stacking energy: -662.523 Base-Backbone interact. energy: -1.603 local terms energy: -630.075517 where: bonds (distance) C4'-P energy: -112.527 bonds (distance) P-C4' energy: -121.280 flat angles C4'-P-C4' energy: -134.193 flat angles P-C4'-P energy: -76.775 tors. eta vs tors. theta energy: -185.301 Dist. restrs. and SS energy: 18.212 (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: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2817.631012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.631012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.784012 (E_RNA) where: Base-Base interactions energy: -1996.460 where: short stacking energy: -857.699 Base-Backbone interact. energy: -2.155 local terms energy: -822.168721 where: bonds (distance) C4'-P energy: -142.596 bonds (distance) P-C4' energy: -142.183 flat angles C4'-P-C4' energy: -169.240 flat angles P-C4'-P energy: -127.075 tors. eta vs tors. theta energy: -241.075 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2724.343579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.343579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.046229 (E_RNA) where: Base-Base interactions energy: -1933.449 where: short stacking energy: -807.128 Base-Backbone interact. energy: -0.151 local terms energy: -793.446227 where: bonds (distance) C4'-P energy: -125.281 bonds (distance) P-C4' energy: -145.195 flat angles C4'-P-C4' energy: -176.084 flat angles P-C4'-P energy: -117.260 tors. eta vs tors. theta energy: -229.626 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2653.439578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.439578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.214584 (E_RNA) where: Base-Base interactions energy: -1907.570 where: short stacking energy: -780.786 Base-Backbone interact. energy: -3.175 local terms energy: -744.469057 where: bonds (distance) C4'-P energy: -128.273 bonds (distance) P-C4' energy: -122.282 flat angles C4'-P-C4' energy: -161.904 flat angles P-C4'-P energy: -105.356 tors. eta vs tors. theta energy: -226.653 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2614.149136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.149136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.149784 (E_RNA) where: Base-Base interactions energy: -1867.406 where: short stacking energy: -780.192 Base-Backbone interact. energy: -0.268 local terms energy: -750.475831 where: bonds (distance) C4'-P energy: -131.420 bonds (distance) P-C4' energy: -120.293 flat angles C4'-P-C4' energy: -154.663 flat angles P-C4'-P energy: -112.086 tors. eta vs tors. theta energy: -232.014 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2599.309823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.309823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.000841 (E_RNA) where: Base-Base interactions energy: -1840.778 where: short stacking energy: -766.557 Base-Backbone interact. energy: -0.701 local terms energy: -766.521810 where: bonds (distance) C4'-P energy: -147.475 bonds (distance) P-C4' energy: -131.391 flat angles C4'-P-C4' energy: -157.633 flat angles P-C4'-P energy: -101.158 tors. eta vs tors. theta energy: -228.865 Dist. restrs. and SS energy: 8.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -2445.036180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.036180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.584672 (E_RNA) where: Base-Base interactions energy: -1775.127 where: short stacking energy: -732.189 Base-Backbone interact. energy: -0.891 local terms energy: -674.567197 where: bonds (distance) C4'-P energy: -98.600 bonds (distance) P-C4' energy: -103.551 flat angles C4'-P-C4' energy: -157.521 flat angles P-C4'-P energy: -101.641 tors. eta vs tors. theta energy: -213.255 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -2377.914198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.914198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.771818 (E_RNA) where: Base-Base interactions energy: -1733.636 where: short stacking energy: -704.404 Base-Backbone interact. energy: -3.453 local terms energy: -645.683384 where: bonds (distance) C4'-P energy: -103.339 bonds (distance) P-C4' energy: -122.457 flat angles C4'-P-C4' energy: -142.453 flat angles P-C4'-P energy: -86.310 tors. eta vs tors. theta energy: -191.124 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -2350.849061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.849061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.098031 (E_RNA) where: Base-Base interactions energy: -1717.985 where: short stacking energy: -689.636 Base-Backbone interact. energy: -0.674 local terms energy: -634.439424 where: bonds (distance) C4'-P energy: -115.781 bonds (distance) P-C4' energy: -110.823 flat angles C4'-P-C4' energy: -137.895 flat angles P-C4'-P energy: -71.512 tors. eta vs tors. theta energy: -198.429 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -2190.163872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.163872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.359428 (E_RNA) where: Base-Base interactions energy: -1585.084 where: short stacking energy: -655.142 Base-Backbone interact. energy: 7.090 local terms energy: -619.365283 where: bonds (distance) C4'-P energy: -99.532 bonds (distance) P-C4' energy: -108.769 flat angles C4'-P-C4' energy: -142.441 flat angles P-C4'-P energy: -92.605 tors. eta vs tors. theta energy: -176.018 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -2168.202524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.202524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.304223 (E_RNA) where: Base-Base interactions energy: -1588.855 where: short stacking energy: -646.084 Base-Backbone interact. energy: -4.498 local terms energy: -593.951095 where: bonds (distance) C4'-P energy: -100.125 bonds (distance) P-C4' energy: -102.426 flat angles C4'-P-C4' energy: -127.727 flat angles P-C4'-P energy: -74.071 tors. eta vs tors. theta energy: -189.602 Dist. restrs. and SS energy: 19.102 (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: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2781.083369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.083369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.108766 (E_RNA) where: Base-Base interactions energy: -1991.258 where: short stacking energy: -822.828 Base-Backbone interact. energy: -3.668 local terms energy: -791.182904 where: bonds (distance) C4'-P energy: -145.775 bonds (distance) P-C4' energy: -124.904 flat angles C4'-P-C4' energy: -171.424 flat angles P-C4'-P energy: -107.605 tors. eta vs tors. theta energy: -241.476 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2725.146152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.146152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.858905 (E_RNA) where: Base-Base interactions energy: -1935.621 where: short stacking energy: -835.132 Base-Backbone interact. energy: -2.155 local terms energy: -790.083591 where: bonds (distance) C4'-P energy: -129.443 bonds (distance) P-C4' energy: -126.356 flat angles C4'-P-C4' energy: -172.582 flat angles P-C4'-P energy: -113.684 tors. eta vs tors. theta energy: -248.019 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2630.991766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.991766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.159633 (E_RNA) where: Base-Base interactions energy: -1882.493 where: short stacking energy: -799.726 Base-Backbone interact. energy: -1.225 local terms energy: -749.441631 where: bonds (distance) C4'-P energy: -128.023 bonds (distance) P-C4' energy: -111.285 flat angles C4'-P-C4' energy: -165.048 flat angles P-C4'-P energy: -108.090 tors. eta vs tors. theta energy: -236.995 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2663.377586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.377586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.698268 (E_RNA) where: Base-Base interactions energy: -1894.313 where: short stacking energy: -788.086 Base-Backbone interact. energy: -0.537 local terms energy: -773.847367 where: bonds (distance) C4'-P energy: -144.345 bonds (distance) P-C4' energy: -133.923 flat angles C4'-P-C4' energy: -158.895 flat angles P-C4'-P energy: -105.680 tors. eta vs tors. theta energy: -231.005 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2554.769428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.769428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.010513 (E_RNA) where: Base-Base interactions energy: -1848.556 where: short stacking energy: -757.718 Base-Backbone interact. energy: -2.345 local terms energy: -715.109866 where: bonds (distance) C4'-P energy: -123.778 bonds (distance) P-C4' energy: -123.776 flat angles C4'-P-C4' energy: -148.156 flat angles P-C4'-P energy: -97.530 tors. eta vs tors. theta energy: -221.869 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: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -2456.898257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.898257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.139652 (E_RNA) where: Base-Base interactions energy: -1777.689 where: short stacking energy: -712.874 Base-Backbone interact. energy: 1.174 local terms energy: -684.624050 where: bonds (distance) C4'-P energy: -110.244 bonds (distance) P-C4' energy: -108.277 flat angles C4'-P-C4' energy: -161.249 flat angles P-C4'-P energy: -98.883 tors. eta vs tors. theta energy: -205.971 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: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -2379.072589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.072589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.854601 (E_RNA) where: Base-Base interactions energy: -1730.232 where: short stacking energy: -687.520 Base-Backbone interact. energy: -2.597 local terms energy: -648.026474 where: bonds (distance) C4'-P energy: -116.480 bonds (distance) P-C4' energy: -101.478 flat angles C4'-P-C4' energy: -137.646 flat angles P-C4'-P energy: -95.617 tors. eta vs tors. theta energy: -196.806 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -2347.646269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.646269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.840948 (E_RNA) where: Base-Base interactions energy: -1707.358 where: short stacking energy: -695.853 Base-Backbone interact. energy: -4.922 local terms energy: -640.560246 where: bonds (distance) C4'-P energy: -109.668 bonds (distance) P-C4' energy: -111.247 flat angles C4'-P-C4' energy: -136.275 flat angles P-C4'-P energy: -78.024 tors. eta vs tors. theta energy: -205.347 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -2252.648047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.648047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.511655 (E_RNA) where: Base-Base interactions energy: -1619.021 where: short stacking energy: -675.379 Base-Backbone interact. energy: -0.632 local terms energy: -642.858194 where: bonds (distance) C4'-P energy: -101.695 bonds (distance) P-C4' energy: -120.653 flat angles C4'-P-C4' energy: -135.951 flat angles P-C4'-P energy: -83.246 tors. eta vs tors. theta energy: -201.314 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: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -2156.445510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.445510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.710548 (E_RNA) where: Base-Base interactions energy: -1553.931 where: short stacking energy: -645.053 Base-Backbone interact. energy: 1.537 local terms energy: -624.316343 where: bonds (distance) C4'-P energy: -124.716 bonds (distance) P-C4' energy: -108.446 flat angles C4'-P-C4' energy: -138.505 flat angles P-C4'-P energy: -72.120 tors. eta vs tors. theta energy: -180.530 Dist. restrs. and SS energy: 20.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2775.757610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.757610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.821637 (E_RNA) where: Base-Base interactions energy: -1981.806 where: short stacking energy: -830.777 Base-Backbone interact. energy: -3.155 local terms energy: -795.861489 where: bonds (distance) C4'-P energy: -138.135 bonds (distance) P-C4' energy: -142.670 flat angles C4'-P-C4' energy: -170.050 flat angles P-C4'-P energy: -100.888 tors. eta vs tors. theta energy: -244.119 Dist. restrs. and SS energy: 5.064 (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: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2729.378693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.378693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.429730 (E_RNA) where: Base-Base interactions energy: -1935.364 where: short stacking energy: -810.943 Base-Backbone interact. energy: -2.081 local terms energy: -794.984676 where: bonds (distance) C4'-P energy: -132.363 bonds (distance) P-C4' energy: -142.303 flat angles C4'-P-C4' energy: -161.012 flat angles P-C4'-P energy: -116.572 tors. eta vs tors. theta energy: -242.735 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2671.344806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.344806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.493158 (E_RNA) where: Base-Base interactions energy: -1896.701 where: short stacking energy: -783.135 Base-Backbone interact. energy: -3.382 local terms energy: -774.410525 where: bonds (distance) C4'-P energy: -135.458 bonds (distance) P-C4' energy: -144.689 flat angles C4'-P-C4' energy: -162.044 flat angles P-C4'-P energy: -107.965 tors. eta vs tors. theta energy: -224.255 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2612.558315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.558315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.014268 (E_RNA) where: Base-Base interactions energy: -1868.277 where: short stacking energy: -773.110 Base-Backbone interact. energy: -2.250 local terms energy: -747.487947 where: bonds (distance) C4'-P energy: -113.103 bonds (distance) P-C4' energy: -125.661 flat angles C4'-P-C4' energy: -171.206 flat angles P-C4'-P energy: -109.930 tors. eta vs tors. theta energy: -227.588 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2561.940813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.940813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.566076 (E_RNA) where: Base-Base interactions energy: -1849.614 where: short stacking energy: -776.803 Base-Backbone interact. energy: -1.812 local terms energy: -723.140147 where: bonds (distance) C4'-P energy: -114.928 bonds (distance) P-C4' energy: -135.324 flat angles C4'-P-C4' energy: -152.546 flat angles P-C4'-P energy: -99.618 tors. eta vs tors. theta energy: -220.724 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: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -2468.211597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.211597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.923790 (E_RNA) where: Base-Base interactions energy: -1769.123 where: short stacking energy: -735.132 Base-Backbone interact. energy: -1.415 local terms energy: -702.386526 where: bonds (distance) C4'-P energy: -116.229 bonds (distance) P-C4' energy: -124.870 flat angles C4'-P-C4' energy: -147.673 flat angles P-C4'-P energy: -94.397 tors. eta vs tors. theta energy: -219.217 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: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -2381.985045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.985045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.007755 (E_RNA) where: Base-Base interactions energy: -1708.112 where: short stacking energy: -715.550 Base-Backbone interact. energy: -2.954 local terms energy: -674.941205 where: bonds (distance) C4'-P energy: -117.540 bonds (distance) P-C4' energy: -98.662 flat angles C4'-P-C4' energy: -149.272 flat angles P-C4'-P energy: -99.961 tors. eta vs tors. theta energy: -209.505 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: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -2334.221808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.221808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.118533 (E_RNA) where: Base-Base interactions energy: -1702.183 where: short stacking energy: -686.068 Base-Backbone interact. energy: 0.920 local terms energy: -638.854916 where: bonds (distance) C4'-P energy: -101.205 bonds (distance) P-C4' energy: -105.385 flat angles C4'-P-C4' energy: -146.772 flat angles P-C4'-P energy: -87.737 tors. eta vs tors. theta energy: -197.757 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -2261.631545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.631545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.637119 (E_RNA) where: Base-Base interactions energy: -1624.021 where: short stacking energy: -699.487 Base-Backbone interact. energy: -2.686 local terms energy: -649.929496 where: bonds (distance) C4'-P energy: -114.933 bonds (distance) P-C4' energy: -123.457 flat angles C4'-P-C4' energy: -138.137 flat angles P-C4'-P energy: -74.485 tors. eta vs tors. theta energy: -198.918 Dist. restrs. and SS energy: 15.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -2111.979849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.979849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.709958 (E_RNA) where: Base-Base interactions energy: -1534.773 where: short stacking energy: -628.039 Base-Backbone interact. energy: -2.129 local terms energy: -585.808365 where: bonds (distance) C4'-P energy: -93.727 bonds (distance) P-C4' energy: -111.285 flat angles C4'-P-C4' energy: -124.845 flat angles P-C4'-P energy: -68.602 tors. eta vs tors. theta energy: -187.350 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: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2783.815889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.815889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.813849 (E_RNA) where: Base-Base interactions energy: -1958.364 where: short stacking energy: -812.984 Base-Backbone interact. energy: -3.514 local terms energy: -826.936531 where: bonds (distance) C4'-P energy: -151.449 bonds (distance) P-C4' energy: -153.071 flat angles C4'-P-C4' energy: -169.742 flat angles P-C4'-P energy: -109.670 tors. eta vs tors. theta energy: -243.004 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2719.327226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.327226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.321659 (E_RNA) where: Base-Base interactions energy: -1938.256 where: short stacking energy: -819.162 Base-Backbone interact. energy: -1.941 local terms energy: -782.124687 where: bonds (distance) C4'-P energy: -124.662 bonds (distance) P-C4' energy: -142.191 flat angles C4'-P-C4' energy: -167.942 flat angles P-C4'-P energy: -108.711 tors. eta vs tors. theta energy: -238.618 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2670.983725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.983725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.087048 (E_RNA) where: Base-Base interactions energy: -1914.235 where: short stacking energy: -812.078 Base-Backbone interact. energy: -1.097 local terms energy: -760.754716 where: bonds (distance) C4'-P energy: -133.467 bonds (distance) P-C4' energy: -128.739 flat angles C4'-P-C4' energy: -159.900 flat angles P-C4'-P energy: -99.254 tors. eta vs tors. theta energy: -239.394 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: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2626.041884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.041884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.362272 (E_RNA) where: Base-Base interactions energy: -1869.567 where: short stacking energy: -793.819 Base-Backbone interact. energy: -1.697 local terms energy: -759.097367 where: bonds (distance) C4'-P energy: -122.538 bonds (distance) P-C4' energy: -132.216 flat angles C4'-P-C4' energy: -158.123 flat angles P-C4'-P energy: -106.645 tors. eta vs tors. theta energy: -239.575 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2528.413161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.413161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.832569 (E_RNA) where: Base-Base interactions energy: -1821.689 where: short stacking energy: -752.163 Base-Backbone interact. energy: 1.099 local terms energy: -717.242958 where: bonds (distance) C4'-P energy: -121.081 bonds (distance) P-C4' energy: -126.561 flat angles C4'-P-C4' energy: -149.609 flat angles P-C4'-P energy: -106.243 tors. eta vs tors. theta energy: -213.750 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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -2499.483999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.483999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.366599 (E_RNA) where: Base-Base interactions energy: -1788.667 where: short stacking energy: -752.841 Base-Backbone interact. energy: -2.048 local terms energy: -712.651631 where: bonds (distance) C4'-P energy: -101.667 bonds (distance) P-C4' energy: -130.102 flat angles C4'-P-C4' energy: -153.432 flat angles P-C4'-P energy: -111.792 tors. eta vs tors. theta energy: -215.658 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: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -2390.517568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.517568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.350738 (E_RNA) where: Base-Base interactions energy: -1737.809 where: short stacking energy: -713.588 Base-Backbone interact. energy: -0.882 local terms energy: -656.659884 where: bonds (distance) C4'-P energy: -103.924 bonds (distance) P-C4' energy: -108.982 flat angles C4'-P-C4' energy: -145.606 flat angles P-C4'-P energy: -87.303 tors. eta vs tors. theta energy: -210.846 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -2334.572676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.572676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.808246 (E_RNA) where: Base-Base interactions energy: -1661.286 where: short stacking energy: -671.615 Base-Backbone interact. energy: 3.086 local terms energy: -681.607951 where: bonds (distance) C4'-P energy: -127.402 bonds (distance) P-C4' energy: -119.827 flat angles C4'-P-C4' energy: -151.856 flat angles P-C4'-P energy: -100.426 tors. eta vs tors. theta energy: -182.097 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -2227.396053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.396053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.649506 (E_RNA) where: Base-Base interactions energy: -1628.944 where: short stacking energy: -645.914 Base-Backbone interact. energy: 2.317 local terms energy: -623.022425 where: bonds (distance) C4'-P energy: -118.252 bonds (distance) P-C4' energy: -101.194 flat angles C4'-P-C4' energy: -139.869 flat angles P-C4'-P energy: -74.536 tors. eta vs tors. theta energy: -189.171 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -2132.398252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.398252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.033837 (E_RNA) where: Base-Base interactions energy: -1532.616 where: short stacking energy: -615.580 Base-Backbone interact. energy: 2.160 local terms energy: -613.578101 where: bonds (distance) C4'-P energy: -104.357 bonds (distance) P-C4' energy: -117.826 flat angles C4'-P-C4' energy: -136.746 flat angles P-C4'-P energy: -83.461 tors. eta vs tors. theta energy: -171.188 Dist. restrs. and SS energy: 11.636 (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: 332 Temperature: 0.900000 Total energy: -2740.891412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.891412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.205429 (E_RNA) where: Base-Base interactions energy: -1953.123 where: short stacking energy: -813.660 Base-Backbone interact. energy: -3.630 local terms energy: -786.452283 where: bonds (distance) C4'-P energy: -142.281 bonds (distance) P-C4' energy: -131.606 flat angles C4'-P-C4' energy: -154.549 flat angles P-C4'-P energy: -120.123 tors. eta vs tors. theta energy: -237.893 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2737.511489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.511489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.596765 (E_RNA) where: Base-Base interactions energy: -1954.158 where: short stacking energy: -805.473 Base-Backbone interact. energy: -2.233 local terms energy: -784.205095 where: bonds (distance) C4'-P energy: -151.792 bonds (distance) P-C4' energy: -132.694 flat angles C4'-P-C4' energy: -167.904 flat angles P-C4'-P energy: -96.773 tors. eta vs tors. theta energy: -235.042 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: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2655.620461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.620461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.583596 (E_RNA) where: Base-Base interactions energy: -1905.634 where: short stacking energy: -794.497 Base-Backbone interact. energy: -1.743 local terms energy: -750.206457 where: bonds (distance) C4'-P energy: -132.533 bonds (distance) P-C4' energy: -119.710 flat angles C4'-P-C4' energy: -162.733 flat angles P-C4'-P energy: -101.396 tors. eta vs tors. theta energy: -233.835 Dist. restrs. and SS energy: 1.963 (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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2597.752853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.752853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.618669 (E_RNA) where: Base-Base interactions energy: -1845.244 where: short stacking energy: -778.887 Base-Backbone interact. energy: -2.015 local terms energy: -754.360209 where: bonds (distance) C4'-P energy: -117.087 bonds (distance) P-C4' energy: -133.960 flat angles C4'-P-C4' energy: -156.815 flat angles P-C4'-P energy: -113.855 tors. eta vs tors. theta energy: -232.643 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2540.255462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.255462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.188291 (E_RNA) where: Base-Base interactions energy: -1839.521 where: short stacking energy: -759.244 Base-Backbone interact. energy: 1.980 local terms energy: -711.647282 where: bonds (distance) C4'-P energy: -113.222 bonds (distance) P-C4' energy: -117.188 flat angles C4'-P-C4' energy: -152.711 flat angles P-C4'-P energy: -109.342 tors. eta vs tors. theta energy: -219.184 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -2474.869374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.869374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.684227 (E_RNA) where: Base-Base interactions energy: -1787.092 where: short stacking energy: -737.038 Base-Backbone interact. energy: -2.968 local terms energy: -691.624040 where: bonds (distance) C4'-P energy: -123.367 bonds (distance) P-C4' energy: -113.333 flat angles C4'-P-C4' energy: -143.191 flat angles P-C4'-P energy: -97.943 tors. eta vs tors. theta energy: -213.790 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: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -2364.535852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.535852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.818726 (E_RNA) where: Base-Base interactions energy: -1687.919 where: short stacking energy: -701.600 Base-Backbone interact. energy: 3.583 local terms energy: -683.482872 where: bonds (distance) C4'-P energy: -105.392 bonds (distance) P-C4' energy: -134.502 flat angles C4'-P-C4' energy: -142.685 flat angles P-C4'-P energy: -95.641 tors. eta vs tors. theta energy: -205.263 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -2341.393376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.393376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.983845 (E_RNA) where: Base-Base interactions energy: -1687.791 where: short stacking energy: -686.605 Base-Backbone interact. energy: -2.765 local terms energy: -654.428320 where: bonds (distance) C4'-P energy: -96.239 bonds (distance) P-C4' energy: -129.493 flat angles C4'-P-C4' energy: -142.577 flat angles P-C4'-P energy: -87.747 tors. eta vs tors. theta energy: -198.372 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -2171.064751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.064751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.697249 (E_RNA) where: Base-Base interactions energy: -1568.499 where: short stacking energy: -647.054 Base-Backbone interact. energy: -1.987 local terms energy: -605.211714 where: bonds (distance) C4'-P energy: -109.626 bonds (distance) P-C4' energy: -102.046 flat angles C4'-P-C4' energy: -128.180 flat angles P-C4'-P energy: -84.058 tors. eta vs tors. theta energy: -181.302 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -2136.346999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.346999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.990786 (E_RNA) where: Base-Base interactions energy: -1575.184 where: short stacking energy: -627.794 Base-Backbone interact. energy: -0.794 local terms energy: -568.012538 where: bonds (distance) C4'-P energy: -106.264 bonds (distance) P-C4' energy: -106.120 flat angles C4'-P-C4' energy: -123.819 flat angles P-C4'-P energy: -71.094 tors. eta vs tors. theta energy: -160.717 Dist. restrs. and SS energy: 7.644 (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: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2735.431975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.431975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.546209 (E_RNA) where: Base-Base interactions energy: -1949.857 where: short stacking energy: -829.146 Base-Backbone interact. energy: -1.649 local terms energy: -788.039337 where: bonds (distance) C4'-P energy: -135.724 bonds (distance) P-C4' energy: -136.672 flat angles C4'-P-C4' energy: -164.213 flat angles P-C4'-P energy: -116.863 tors. eta vs tors. theta energy: -234.568 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2717.868184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.868184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.890733 (E_RNA) where: Base-Base interactions energy: -1925.470 where: short stacking energy: -804.406 Base-Backbone interact. energy: -2.646 local terms energy: -792.774812 where: bonds (distance) C4'-P energy: -142.562 bonds (distance) P-C4' energy: -139.394 flat angles C4'-P-C4' energy: -162.138 flat angles P-C4'-P energy: -115.830 tors. eta vs tors. theta energy: -232.851 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2693.655831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.655831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.737010 (E_RNA) where: Base-Base interactions energy: -1908.084 where: short stacking energy: -791.367 Base-Backbone interact. energy: -2.170 local terms energy: -786.482856 where: bonds (distance) C4'-P energy: -134.002 bonds (distance) P-C4' energy: -148.751 flat angles C4'-P-C4' energy: -167.742 flat angles P-C4'-P energy: -105.594 tors. eta vs tors. theta energy: -230.394 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2619.760564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.760564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.009344 (E_RNA) where: Base-Base interactions energy: -1867.779 where: short stacking energy: -760.778 Base-Backbone interact. energy: -0.906 local terms energy: -755.323982 where: bonds (distance) C4'-P energy: -136.667 bonds (distance) P-C4' energy: -132.397 flat angles C4'-P-C4' energy: -158.998 flat angles P-C4'-P energy: -96.093 tors. eta vs tors. theta energy: -231.168 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2526.590520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.590520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.650742 (E_RNA) where: Base-Base interactions energy: -1830.361 where: short stacking energy: -739.343 Base-Backbone interact. energy: -3.703 local terms energy: -702.586605 where: bonds (distance) C4'-P energy: -125.197 bonds (distance) P-C4' energy: -123.465 flat angles C4'-P-C4' energy: -145.763 flat angles P-C4'-P energy: -97.612 tors. eta vs tors. theta energy: -210.550 Dist. restrs. and SS energy: 10.060 (S_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: 333 Temperature: 1.150000 Total energy: -2506.323478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.323478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.127976 (E_RNA) where: Base-Base interactions energy: -1813.113 where: short stacking energy: -750.369 Base-Backbone interact. energy: -1.615 local terms energy: -696.399975 where: bonds (distance) C4'-P energy: -125.624 bonds (distance) P-C4' energy: -107.121 flat angles C4'-P-C4' energy: -150.339 flat angles P-C4'-P energy: -100.847 tors. eta vs tors. theta energy: -212.470 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: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -2370.844541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.844541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.518084 (E_RNA) where: Base-Base interactions energy: -1719.680 where: short stacking energy: -704.602 Base-Backbone interact. energy: 1.058 local terms energy: -655.895894 where: bonds (distance) C4'-P energy: -114.596 bonds (distance) P-C4' energy: -132.360 flat angles C4'-P-C4' energy: -135.572 flat angles P-C4'-P energy: -75.700 tors. eta vs tors. theta energy: -197.667 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: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -2362.095297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.095297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.959707 (E_RNA) where: Base-Base interactions energy: -1718.828 where: short stacking energy: -688.167 Base-Backbone interact. energy: 2.656 local terms energy: -650.787869 where: bonds (distance) C4'-P energy: -112.176 bonds (distance) P-C4' energy: -115.472 flat angles C4'-P-C4' energy: -138.864 flat angles P-C4'-P energy: -93.102 tors. eta vs tors. theta energy: -191.175 Dist. restrs. and SS energy: 4.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -2161.483764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.483764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.293050 (E_RNA) where: Base-Base interactions energy: -1537.001 where: short stacking energy: -629.316 Base-Backbone interact. energy: -2.701 local terms energy: -631.591871 where: bonds (distance) C4'-P energy: -122.877 bonds (distance) P-C4' energy: -110.573 flat angles C4'-P-C4' energy: -132.513 flat angles P-C4'-P energy: -83.988 tors. eta vs tors. theta energy: -181.641 Dist. restrs. and SS energy: 9.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -2103.828617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.828617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.710853 (E_RNA) where: Base-Base interactions energy: -1516.513 where: short stacking energy: -645.080 Base-Backbone interact. energy: 0.653 local terms energy: -596.851667 where: bonds (distance) C4'-P energy: -100.841 bonds (distance) P-C4' energy: -87.874 flat angles C4'-P-C4' energy: -139.236 flat angles P-C4'-P energy: -87.570 tors. eta vs tors. theta energy: -181.331 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: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2768.002556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.002556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.495884 (E_RNA) where: Base-Base interactions energy: -1965.378 where: short stacking energy: -820.406 Base-Backbone interact. energy: -1.452 local terms energy: -804.665693 where: bonds (distance) C4'-P energy: -139.916 bonds (distance) P-C4' energy: -134.613 flat angles C4'-P-C4' energy: -177.526 flat angles P-C4'-P energy: -121.926 tors. eta vs tors. theta energy: -230.686 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2741.106228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.106228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.234457 (E_RNA) where: Base-Base interactions energy: -1961.911 where: short stacking energy: -811.190 Base-Backbone interact. energy: -1.775 local terms energy: -780.548217 where: bonds (distance) C4'-P energy: -125.279 bonds (distance) P-C4' energy: -132.565 flat angles C4'-P-C4' energy: -156.578 flat angles P-C4'-P energy: -114.327 tors. eta vs tors. theta energy: -251.799 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2670.485420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.485420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.999212 (E_RNA) where: Base-Base interactions energy: -1910.100 where: short stacking energy: -807.833 Base-Backbone interact. energy: -0.634 local terms energy: -763.265411 where: bonds (distance) C4'-P energy: -136.099 bonds (distance) P-C4' energy: -135.002 flat angles C4'-P-C4' energy: -164.379 flat angles P-C4'-P energy: -100.742 tors. eta vs tors. theta energy: -227.044 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2600.296453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.296453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.094098 (E_RNA) where: Base-Base interactions energy: -1867.327 where: short stacking energy: -763.630 Base-Backbone interact. energy: -2.313 local terms energy: -735.453979 where: bonds (distance) C4'-P energy: -124.103 bonds (distance) P-C4' energy: -132.893 flat angles C4'-P-C4' energy: -153.291 flat angles P-C4'-P energy: -103.058 tors. eta vs tors. theta energy: -222.108 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2490.243670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.243670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.409380 (E_RNA) where: Base-Base interactions energy: -1787.468 where: short stacking energy: -724.807 Base-Backbone interact. energy: 0.438 local terms energy: -714.379035 where: bonds (distance) C4'-P energy: -118.723 bonds (distance) P-C4' energy: -130.193 flat angles C4'-P-C4' energy: -163.527 flat angles P-C4'-P energy: -105.215 tors. eta vs tors. theta energy: -196.722 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: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -2450.497721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.497721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.231096 (E_RNA) where: Base-Base interactions energy: -1763.191 where: short stacking energy: -719.471 Base-Backbone interact. energy: -1.313 local terms energy: -690.727266 where: bonds (distance) C4'-P energy: -113.625 bonds (distance) P-C4' energy: -137.839 flat angles C4'-P-C4' energy: -148.838 flat angles P-C4'-P energy: -88.175 tors. eta vs tors. theta energy: -202.251 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -2396.397438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.397438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.962872 (E_RNA) where: Base-Base interactions energy: -1716.155 where: short stacking energy: -714.169 Base-Backbone interact. energy: -0.929 local terms energy: -686.878877 where: bonds (distance) C4'-P energy: -121.954 bonds (distance) P-C4' energy: -127.882 flat angles C4'-P-C4' energy: -133.838 flat angles P-C4'-P energy: -93.702 tors. eta vs tors. theta energy: -209.504 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -2313.614082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.614082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.837326 (E_RNA) where: Base-Base interactions energy: -1667.735 where: short stacking energy: -713.972 Base-Backbone interact. energy: 0.020 local terms energy: -649.121771 where: bonds (distance) C4'-P energy: -102.875 bonds (distance) P-C4' energy: -115.236 flat angles C4'-P-C4' energy: -146.935 flat angles P-C4'-P energy: -86.329 tors. eta vs tors. theta energy: -197.747 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -2219.147189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.147189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.418708 (E_RNA) where: Base-Base interactions energy: -1605.446 where: short stacking energy: -674.564 Base-Backbone interact. energy: 0.620 local terms energy: -620.592290 where: bonds (distance) C4'-P energy: -106.832 bonds (distance) P-C4' energy: -100.318 flat angles C4'-P-C4' energy: -132.714 flat angles P-C4'-P energy: -89.251 tors. eta vs tors. theta energy: -191.478 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -2129.636079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.636079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.405271 (E_RNA) where: Base-Base interactions energy: -1565.267 where: short stacking energy: -675.080 Base-Backbone interact. energy: -1.457 local terms energy: -580.680454 where: bonds (distance) C4'-P energy: -78.606 bonds (distance) P-C4' energy: -102.900 flat angles C4'-P-C4' energy: -142.870 flat angles P-C4'-P energy: -75.335 tors. eta vs tors. theta energy: -180.970 Dist. restrs. and SS energy: 17.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2780.544404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.544404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.053899 (E_RNA) where: Base-Base interactions energy: -1993.273 where: short stacking energy: -818.052 Base-Backbone interact. energy: -1.320 local terms energy: -789.461130 where: bonds (distance) C4'-P energy: -144.965 bonds (distance) P-C4' energy: -138.542 flat angles C4'-P-C4' energy: -161.074 flat angles P-C4'-P energy: -110.461 tors. eta vs tors. theta energy: -234.419 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2746.358720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.358720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.385825 (E_RNA) where: Base-Base interactions energy: -1969.694 where: short stacking energy: -822.921 Base-Backbone interact. energy: -4.267 local terms energy: -775.425081 where: bonds (distance) C4'-P energy: -142.811 bonds (distance) P-C4' energy: -134.042 flat angles C4'-P-C4' energy: -156.126 flat angles P-C4'-P energy: -106.631 tors. eta vs tors. theta energy: -235.816 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2670.571826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.571826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.563561 (E_RNA) where: Base-Base interactions energy: -1897.356 where: short stacking energy: -799.290 Base-Backbone interact. energy: -0.178 local terms energy: -776.029705 where: bonds (distance) C4'-P energy: -141.571 bonds (distance) P-C4' energy: -127.412 flat angles C4'-P-C4' energy: -164.769 flat angles P-C4'-P energy: -98.606 tors. eta vs tors. theta energy: -243.670 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2625.287856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.287856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.055043 (E_RNA) where: Base-Base interactions energy: -1907.100 where: short stacking energy: -813.171 Base-Backbone interact. energy: 1.459 local terms energy: -722.414641 where: bonds (distance) C4'-P energy: -104.293 bonds (distance) P-C4' energy: -119.953 flat angles C4'-P-C4' energy: -155.214 flat angles P-C4'-P energy: -98.488 tors. eta vs tors. theta energy: -244.467 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2519.301105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.301105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.488023 (E_RNA) where: Base-Base interactions energy: -1817.827 where: short stacking energy: -725.565 Base-Backbone interact. energy: 0.720 local terms energy: -712.381903 where: bonds (distance) C4'-P energy: -114.804 bonds (distance) P-C4' energy: -125.186 flat angles C4'-P-C4' energy: -154.280 flat angles P-C4'-P energy: -102.831 tors. eta vs tors. theta energy: -215.281 Dist. restrs. and SS energy: 10.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -2482.143610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.143610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.123587 (E_RNA) where: Base-Base interactions energy: -1782.448 where: short stacking energy: -727.182 Base-Backbone interact. energy: 1.074 local terms energy: -703.749200 where: bonds (distance) C4'-P energy: -133.458 bonds (distance) P-C4' energy: -109.374 flat angles C4'-P-C4' energy: -144.802 flat angles P-C4'-P energy: -107.468 tors. eta vs tors. theta energy: -208.647 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -2398.309827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.309827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.929143 (E_RNA) where: Base-Base interactions energy: -1743.575 where: short stacking energy: -705.706 Base-Backbone interact. energy: 3.193 local terms energy: -664.546798 where: bonds (distance) C4'-P energy: -124.500 bonds (distance) P-C4' energy: -122.213 flat angles C4'-P-C4' energy: -142.876 flat angles P-C4'-P energy: -81.667 tors. eta vs tors. theta energy: -193.290 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -2287.699446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.699446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.749494 (E_RNA) where: Base-Base interactions energy: -1627.382 where: short stacking energy: -657.975 Base-Backbone interact. energy: -2.099 local terms energy: -663.269249 where: bonds (distance) C4'-P energy: -119.097 bonds (distance) P-C4' energy: -115.181 flat angles C4'-P-C4' energy: -154.097 flat angles P-C4'-P energy: -82.352 tors. eta vs tors. theta energy: -192.543 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -2202.679338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.679338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.193190 (E_RNA) where: Base-Base interactions energy: -1578.184 where: short stacking energy: -658.877 Base-Backbone interact. energy: 2.863 local terms energy: -637.871790 where: bonds (distance) C4'-P energy: -116.820 bonds (distance) P-C4' energy: -107.003 flat angles C4'-P-C4' energy: -140.426 flat angles P-C4'-P energy: -82.062 tors. eta vs tors. theta energy: -191.559 Dist. restrs. and SS energy: 10.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -2080.054700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.054700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.317370 (E_RNA) where: Base-Base interactions energy: -1495.393 where: short stacking energy: -614.667 Base-Backbone interact. energy: -0.098 local terms energy: -598.826118 where: bonds (distance) C4'-P energy: -99.606 bonds (distance) P-C4' energy: -113.932 flat angles C4'-P-C4' energy: -131.645 flat angles P-C4'-P energy: -77.045 tors. eta vs tors. theta energy: -176.597 Dist. restrs. and SS energy: 14.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2782.867349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.867349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.865681 (E_RNA) where: Base-Base interactions energy: -1986.477 where: short stacking energy: -823.510 Base-Backbone interact. energy: -0.869 local terms energy: -798.520215 where: bonds (distance) C4'-P energy: -144.308 bonds (distance) P-C4' energy: -146.129 flat angles C4'-P-C4' energy: -164.619 flat angles P-C4'-P energy: -109.422 tors. eta vs tors. theta energy: -234.043 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2742.224876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.224876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.012808 (E_RNA) where: Base-Base interactions energy: -1959.878 where: short stacking energy: -818.925 Base-Backbone interact. energy: -3.636 local terms energy: -783.498733 where: bonds (distance) C4'-P energy: -121.799 bonds (distance) P-C4' energy: -137.945 flat angles C4'-P-C4' energy: -171.436 flat angles P-C4'-P energy: -113.978 tors. eta vs tors. theta energy: -238.341 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2669.822547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.822547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.475521 (E_RNA) where: Base-Base interactions energy: -1897.183 where: short stacking energy: -786.255 Base-Backbone interact. energy: -0.714 local terms energy: -776.579127 where: bonds (distance) C4'-P energy: -146.619 bonds (distance) P-C4' energy: -141.601 flat angles C4'-P-C4' energy: -158.609 flat angles P-C4'-P energy: -94.812 tors. eta vs tors. theta energy: -234.939 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: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2612.477840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.477840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.006392 (E_RNA) where: Base-Base interactions energy: -1878.475 where: short stacking energy: -777.256 Base-Backbone interact. energy: -1.461 local terms energy: -736.070586 where: bonds (distance) C4'-P energy: -126.559 bonds (distance) P-C4' energy: -131.176 flat angles C4'-P-C4' energy: -156.357 flat angles P-C4'-P energy: -91.324 tors. eta vs tors. theta energy: -230.656 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -2559.929241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.929241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.695995 (E_RNA) where: Base-Base interactions energy: -1833.158 where: short stacking energy: -760.790 Base-Backbone interact. energy: -1.431 local terms energy: -735.106585 where: bonds (distance) C4'-P energy: -117.573 bonds (distance) P-C4' energy: -127.319 flat angles C4'-P-C4' energy: -163.820 flat angles P-C4'-P energy: -105.422 tors. eta vs tors. theta energy: -220.972 Dist. restrs. and SS energy: 9.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -2491.137442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.137442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.869932 (E_RNA) where: Base-Base interactions energy: -1793.719 where: short stacking energy: -722.494 Base-Backbone interact. energy: -5.399 local terms energy: -696.752725 where: bonds (distance) C4'-P energy: -140.189 bonds (distance) P-C4' energy: -124.386 flat angles C4'-P-C4' energy: -142.793 flat angles P-C4'-P energy: -83.639 tors. eta vs tors. theta energy: -205.746 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -2320.422106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.422106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.009787 (E_RNA) where: Base-Base interactions energy: -1659.618 where: short stacking energy: -688.054 Base-Backbone interact. energy: 4.882 local terms energy: -672.274506 where: bonds (distance) C4'-P energy: -98.908 bonds (distance) P-C4' energy: -128.332 flat angles C4'-P-C4' energy: -147.492 flat angles P-C4'-P energy: -96.390 tors. eta vs tors. theta energy: -201.152 Dist. restrs. and SS energy: 6.588 (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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -2346.579957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.579957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.230435 (E_RNA) where: Base-Base interactions energy: -1680.841 where: short stacking energy: -692.129 Base-Backbone interact. energy: -1.871 local terms energy: -668.517677 where: bonds (distance) C4'-P energy: -109.769 bonds (distance) P-C4' energy: -117.064 flat angles C4'-P-C4' energy: -143.016 flat angles P-C4'-P energy: -96.680 tors. eta vs tors. theta energy: -201.988 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -2178.565570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.565570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.486461 (E_RNA) where: Base-Base interactions energy: -1608.461 where: short stacking energy: -647.489 Base-Backbone interact. energy: 1.538 local terms energy: -582.563013 where: bonds (distance) C4'-P energy: -95.069 bonds (distance) P-C4' energy: -120.569 flat angles C4'-P-C4' energy: -123.911 flat angles P-C4'-P energy: -60.271 tors. eta vs tors. theta energy: -182.743 Dist. restrs. and SS energy: 10.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -2086.531880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.531880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.558550 (E_RNA) where: Base-Base interactions energy: -1520.640 where: short stacking energy: -611.672 Base-Backbone interact. energy: -2.452 local terms energy: -571.466187 where: bonds (distance) C4'-P energy: -106.680 bonds (distance) P-C4' energy: -98.894 flat angles C4'-P-C4' energy: -125.419 flat angles P-C4'-P energy: -72.955 tors. eta vs tors. theta energy: -167.518 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2804.085435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.085435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.700656 (E_RNA) where: Base-Base interactions energy: -2004.721 where: short stacking energy: -839.542 Base-Backbone interact. energy: -3.482 local terms energy: -799.498279 where: bonds (distance) C4'-P energy: -136.720 bonds (distance) P-C4' energy: -142.696 flat angles C4'-P-C4' energy: -174.259 flat angles P-C4'-P energy: -106.137 tors. eta vs tors. theta energy: -239.687 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2757.320142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.320142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.091159 (E_RNA) where: Base-Base interactions energy: -1992.405 where: short stacking energy: -834.092 Base-Backbone interact. energy: -5.022 local terms energy: -763.664059 where: bonds (distance) C4'-P energy: -139.897 bonds (distance) P-C4' energy: -134.706 flat angles C4'-P-C4' energy: -156.326 flat angles P-C4'-P energy: -99.360 tors. eta vs tors. theta energy: -233.375 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2706.458076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.458076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.387150 (E_RNA) where: Base-Base interactions energy: -1941.899 where: short stacking energy: -803.159 Base-Backbone interact. energy: -1.962 local terms energy: -765.526016 where: bonds (distance) C4'-P energy: -135.366 bonds (distance) P-C4' energy: -116.622 flat angles C4'-P-C4' energy: -168.064 flat angles P-C4'-P energy: -110.157 tors. eta vs tors. theta energy: -235.317 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2614.375582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.375582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.382607 (E_RNA) where: Base-Base interactions energy: -1869.349 where: short stacking energy: -763.152 Base-Backbone interact. energy: -1.878 local terms energy: -745.155991 where: bonds (distance) C4'-P energy: -139.815 bonds (distance) P-C4' energy: -126.064 flat angles C4'-P-C4' energy: -152.077 flat angles P-C4'-P energy: -103.684 tors. eta vs tors. theta energy: -223.516 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -2552.357893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.357893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.187567 (E_RNA) where: Base-Base interactions energy: -1847.329 where: short stacking energy: -775.904 Base-Backbone interact. energy: 1.214 local terms energy: -715.072400 where: bonds (distance) C4'-P energy: -108.375 bonds (distance) P-C4' energy: -124.654 flat angles C4'-P-C4' energy: -150.671 flat angles P-C4'-P energy: -107.273 tors. eta vs tors. theta energy: -224.099 Dist. restrs. and SS energy: 8.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -2436.073703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.073703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.834381 (E_RNA) where: Base-Base interactions energy: -1762.452 where: short stacking energy: -740.185 Base-Backbone interact. energy: 0.373 local terms energy: -681.754973 where: bonds (distance) C4'-P energy: -118.781 bonds (distance) P-C4' energy: -107.342 flat angles C4'-P-C4' energy: -150.662 flat angles P-C4'-P energy: -101.456 tors. eta vs tors. theta energy: -203.514 Dist. restrs. and SS energy: 7.761 (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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -2352.932244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.932244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.811860 (E_RNA) where: Base-Base interactions energy: -1682.950 where: short stacking energy: -694.609 Base-Backbone interact. energy: -0.587 local terms energy: -675.274507 where: bonds (distance) C4'-P energy: -122.000 bonds (distance) P-C4' energy: -127.016 flat angles C4'-P-C4' energy: -137.380 flat angles P-C4'-P energy: -89.770 tors. eta vs tors. theta energy: -199.109 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -2352.040184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.040184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.166587 (E_RNA) where: Base-Base interactions energy: -1712.855 where: short stacking energy: -682.026 Base-Backbone interact. energy: -1.450 local terms energy: -641.861542 where: bonds (distance) C4'-P energy: -119.086 bonds (distance) P-C4' energy: -95.475 flat angles C4'-P-C4' energy: -141.638 flat angles P-C4'-P energy: -83.880 tors. eta vs tors. theta energy: -201.783 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -2291.402446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.402446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.290987 (E_RNA) where: Base-Base interactions energy: -1667.551 where: short stacking energy: -703.763 Base-Backbone interact. energy: 0.732 local terms energy: -631.472670 where: bonds (distance) C4'-P energy: -114.194 bonds (distance) P-C4' energy: -121.557 flat angles C4'-P-C4' energy: -130.684 flat angles P-C4'-P energy: -77.843 tors. eta vs tors. theta energy: -187.194 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -2197.501691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.501691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.313538 (E_RNA) where: Base-Base interactions energy: -1597.655 where: short stacking energy: -662.326 Base-Backbone interact. energy: 7.030 local terms energy: -613.688419 where: bonds (distance) C4'-P energy: -100.317 bonds (distance) P-C4' energy: -113.880 flat angles C4'-P-C4' energy: -121.254 flat angles P-C4'-P energy: -84.168 tors. eta vs tors. theta energy: -194.069 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: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2798.858959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.858959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.902018 (E_RNA) where: Base-Base interactions energy: -1990.624 where: short stacking energy: -808.800 Base-Backbone interact. energy: -5.226 local terms energy: -805.051805 where: bonds (distance) C4'-P energy: -142.566 bonds (distance) P-C4' energy: -146.516 flat angles C4'-P-C4' energy: -169.469 flat angles P-C4'-P energy: -109.261 tors. eta vs tors. theta energy: -237.240 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2742.153975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.153975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.006856 (E_RNA) where: Base-Base interactions energy: -1973.274 where: short stacking energy: -807.649 Base-Backbone interact. energy: -2.984 local terms energy: -767.749318 where: bonds (distance) C4'-P energy: -141.689 bonds (distance) P-C4' energy: -128.512 flat angles C4'-P-C4' energy: -166.020 flat angles P-C4'-P energy: -99.773 tors. eta vs tors. theta energy: -231.756 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2697.858056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.858056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.727402 (E_RNA) where: Base-Base interactions energy: -1945.876 where: short stacking energy: -808.712 Base-Backbone interact. energy: -0.906 local terms energy: -754.945723 where: bonds (distance) C4'-P energy: -125.373 bonds (distance) P-C4' energy: -126.246 flat angles C4'-P-C4' energy: -163.482 flat angles P-C4'-P energy: -105.453 tors. eta vs tors. theta energy: -234.393 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2615.851955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.851955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.770376 (E_RNA) where: Base-Base interactions energy: -1873.954 where: short stacking energy: -775.376 Base-Backbone interact. energy: -2.183 local terms energy: -742.633205 where: bonds (distance) C4'-P energy: -126.446 bonds (distance) P-C4' energy: -121.938 flat angles C4'-P-C4' energy: -164.647 flat angles P-C4'-P energy: -110.982 tors. eta vs tors. theta energy: -218.621 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2516.544840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.544840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.782339 (E_RNA) where: Base-Base interactions energy: -1810.006 where: short stacking energy: -752.206 Base-Backbone interact. energy: -0.981 local terms energy: -715.795707 where: bonds (distance) C4'-P energy: -123.380 bonds (distance) P-C4' energy: -123.808 flat angles C4'-P-C4' energy: -157.289 flat angles P-C4'-P energy: -102.361 tors. eta vs tors. theta energy: -208.958 Dist. restrs. and SS energy: 10.237 (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: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -2443.353188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.353188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.098560 (E_RNA) where: Base-Base interactions energy: -1748.681 where: short stacking energy: -710.544 Base-Backbone interact. energy: -1.154 local terms energy: -698.263899 where: bonds (distance) C4'-P energy: -127.620 bonds (distance) P-C4' energy: -115.460 flat angles C4'-P-C4' energy: -138.277 flat angles P-C4'-P energy: -104.992 tors. eta vs tors. theta energy: -211.915 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -2430.365495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.365495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.813890 (E_RNA) where: Base-Base interactions energy: -1733.913 where: short stacking energy: -712.760 Base-Backbone interact. energy: -3.578 local terms energy: -696.322433 where: bonds (distance) C4'-P energy: -122.954 bonds (distance) P-C4' energy: -125.512 flat angles C4'-P-C4' energy: -146.649 flat angles P-C4'-P energy: -95.199 tors. eta vs tors. theta energy: -206.009 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -2314.691420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.691420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.712608 (E_RNA) where: Base-Base interactions energy: -1655.221 where: short stacking energy: -664.724 Base-Backbone interact. energy: 2.405 local terms energy: -667.896952 where: bonds (distance) C4'-P energy: -120.287 bonds (distance) P-C4' energy: -128.162 flat angles C4'-P-C4' energy: -153.568 flat angles P-C4'-P energy: -85.215 tors. eta vs tors. theta energy: -180.665 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -2179.694769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.694769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.661119 (E_RNA) where: Base-Base interactions energy: -1574.172 where: short stacking energy: -649.858 Base-Backbone interact. energy: -1.451 local terms energy: -616.037784 where: bonds (distance) C4'-P energy: -113.203 bonds (distance) P-C4' energy: -113.135 flat angles C4'-P-C4' energy: -138.616 flat angles P-C4'-P energy: -86.760 tors. eta vs tors. theta energy: -164.323 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: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -2196.374643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.374643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.982499 (E_RNA) where: Base-Base interactions energy: -1599.509 where: short stacking energy: -660.203 Base-Backbone interact. energy: -1.349 local terms energy: -609.124464 where: bonds (distance) C4'-P energy: -105.652 bonds (distance) P-C4' energy: -90.328 flat angles C4'-P-C4' energy: -135.109 flat angles P-C4'-P energy: -87.090 tors. eta vs tors. theta energy: -190.945 Dist. restrs. and SS energy: 13.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2790.895217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.895217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.577955 (E_RNA) where: Base-Base interactions energy: -2000.869 where: short stacking energy: -832.534 Base-Backbone interact. energy: -6.490 local terms energy: -786.218801 where: bonds (distance) C4'-P energy: -135.071 bonds (distance) P-C4' energy: -138.256 flat angles C4'-P-C4' energy: -159.158 flat angles P-C4'-P energy: -124.444 tors. eta vs tors. theta energy: -229.290 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2740.532980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.532980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.273274 (E_RNA) where: Base-Base interactions energy: -1970.633 where: short stacking energy: -833.542 Base-Backbone interact. energy: -3.556 local terms energy: -770.084737 where: bonds (distance) C4'-P energy: -117.197 bonds (distance) P-C4' energy: -126.920 flat angles C4'-P-C4' energy: -161.780 flat angles P-C4'-P energy: -119.971 tors. eta vs tors. theta energy: -244.217 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2707.000144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.000144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.753635 (E_RNA) where: Base-Base interactions energy: -1930.777 where: short stacking energy: -788.721 Base-Backbone interact. energy: -3.481 local terms energy: -778.495304 where: bonds (distance) C4'-P energy: -145.710 bonds (distance) P-C4' energy: -135.007 flat angles C4'-P-C4' energy: -162.640 flat angles P-C4'-P energy: -100.873 tors. eta vs tors. theta energy: -234.266 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2613.845275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.845275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.546011 (E_RNA) where: Base-Base interactions energy: -1859.565 where: short stacking energy: -789.081 Base-Backbone interact. energy: -1.262 local terms energy: -755.719049 where: bonds (distance) C4'-P energy: -122.444 bonds (distance) P-C4' energy: -144.379 flat angles C4'-P-C4' energy: -160.345 flat angles P-C4'-P energy: -98.243 tors. eta vs tors. theta energy: -230.308 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2560.373972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.373972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.654057 (E_RNA) where: Base-Base interactions energy: -1857.934 where: short stacking energy: -778.268 Base-Backbone interact. energy: -3.029 local terms energy: -708.690465 where: bonds (distance) C4'-P energy: -123.066 bonds (distance) P-C4' energy: -123.547 flat angles C4'-P-C4' energy: -143.009 flat angles P-C4'-P energy: -98.886 tors. eta vs tors. theta energy: -220.183 Dist. restrs. and SS energy: 9.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -2463.811431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.811431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.714423 (E_RNA) where: Base-Base interactions energy: -1791.584 where: short stacking energy: -742.978 Base-Backbone interact. energy: 1.791 local terms energy: -679.920662 where: bonds (distance) C4'-P energy: -109.256 bonds (distance) P-C4' energy: -126.567 flat angles C4'-P-C4' energy: -139.173 flat angles P-C4'-P energy: -88.629 tors. eta vs tors. theta energy: -216.296 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -2411.047555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.047555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.620423 (E_RNA) where: Base-Base interactions energy: -1740.261 where: short stacking energy: -727.296 Base-Backbone interact. energy: -1.183 local terms energy: -674.176047 where: bonds (distance) C4'-P energy: -115.190 bonds (distance) P-C4' energy: -103.410 flat angles C4'-P-C4' energy: -146.689 flat angles P-C4'-P energy: -103.656 tors. eta vs tors. theta energy: -205.231 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -2343.015350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.015350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.859387 (E_RNA) where: Base-Base interactions energy: -1707.583 where: short stacking energy: -714.746 Base-Backbone interact. energy: -2.176 local terms energy: -637.099946 where: bonds (distance) C4'-P energy: -102.746 bonds (distance) P-C4' energy: -111.338 flat angles C4'-P-C4' energy: -140.172 flat angles P-C4'-P energy: -83.974 tors. eta vs tors. theta energy: -198.869 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -2187.405122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.405122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.404172 (E_RNA) where: Base-Base interactions energy: -1580.397 where: short stacking energy: -648.824 Base-Backbone interact. energy: -2.420 local terms energy: -619.586838 where: bonds (distance) C4'-P energy: -111.531 bonds (distance) P-C4' energy: -112.494 flat angles C4'-P-C4' energy: -125.252 flat angles P-C4'-P energy: -87.499 tors. eta vs tors. theta energy: -182.811 Dist. restrs. and SS energy: 14.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -2176.699950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.699950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.241519 (E_RNA) where: Base-Base interactions energy: -1547.999 where: short stacking energy: -643.386 Base-Backbone interact. energy: 2.837 local terms energy: -640.079309 where: bonds (distance) C4'-P energy: -121.958 bonds (distance) P-C4' energy: -114.987 flat angles C4'-P-C4' energy: -133.578 flat angles P-C4'-P energy: -87.301 tors. eta vs tors. theta energy: -182.255 Dist. restrs. and SS energy: 8.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2772.610079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.610079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.772966 (E_RNA) where: Base-Base interactions energy: -1976.197 where: short stacking energy: -815.790 Base-Backbone interact. energy: -2.745 local terms energy: -796.830978 where: bonds (distance) C4'-P energy: -143.055 bonds (distance) P-C4' energy: -139.927 flat angles C4'-P-C4' energy: -158.735 flat angles P-C4'-P energy: -118.082 tors. eta vs tors. theta energy: -237.031 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2766.775532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.775532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.858592 (E_RNA) where: Base-Base interactions energy: -1970.085 where: short stacking energy: -817.307 Base-Backbone interact. energy: -1.853 local terms energy: -797.920562 where: bonds (distance) C4'-P energy: -139.377 bonds (distance) P-C4' energy: -138.975 flat angles C4'-P-C4' energy: -169.005 flat angles P-C4'-P energy: -115.796 tors. eta vs tors. theta energy: -234.767 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2679.945470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.945470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.728765 (E_RNA) where: Base-Base interactions energy: -1909.118 where: short stacking energy: -775.646 Base-Backbone interact. energy: -3.710 local terms energy: -771.901102 where: bonds (distance) C4'-P energy: -135.076 bonds (distance) P-C4' energy: -136.082 flat angles C4'-P-C4' energy: -159.995 flat angles P-C4'-P energy: -111.628 tors. eta vs tors. theta energy: -229.119 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2632.201148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.201148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.737318 (E_RNA) where: Base-Base interactions energy: -1901.277 where: short stacking energy: -816.185 Base-Backbone interact. energy: -1.895 local terms energy: -731.565265 where: bonds (distance) C4'-P energy: -114.516 bonds (distance) P-C4' energy: -139.126 flat angles C4'-P-C4' energy: -153.495 flat angles P-C4'-P energy: -91.770 tors. eta vs tors. theta energy: -232.659 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2557.661091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.661091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.359241 (E_RNA) where: Base-Base interactions energy: -1824.277 where: short stacking energy: -735.692 Base-Backbone interact. energy: -1.128 local terms energy: -741.954761 where: bonds (distance) C4'-P energy: -131.096 bonds (distance) P-C4' energy: -139.077 flat angles C4'-P-C4' energy: -146.915 flat angles P-C4'-P energy: -108.012 tors. eta vs tors. theta energy: -216.855 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: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -2425.088376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.088376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.442088 (E_RNA) where: Base-Base interactions energy: -1758.244 where: short stacking energy: -702.344 Base-Backbone interact. energy: 0.232 local terms energy: -670.430323 where: bonds (distance) C4'-P energy: -102.931 bonds (distance) P-C4' energy: -126.503 flat angles C4'-P-C4' energy: -144.319 flat angles P-C4'-P energy: -97.689 tors. eta vs tors. theta energy: -198.989 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -2392.178222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.178222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.918839 (E_RNA) where: Base-Base interactions energy: -1731.608 where: short stacking energy: -694.723 Base-Backbone interact. energy: -0.121 local terms energy: -664.190003 where: bonds (distance) C4'-P energy: -115.423 bonds (distance) P-C4' energy: -131.086 flat angles C4'-P-C4' energy: -131.733 flat angles P-C4'-P energy: -88.233 tors. eta vs tors. theta energy: -197.715 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -2335.040990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.040990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.058436 (E_RNA) where: Base-Base interactions energy: -1662.587 where: short stacking energy: -710.183 Base-Backbone interact. energy: 4.743 local terms energy: -681.214824 where: bonds (distance) C4'-P energy: -126.081 bonds (distance) P-C4' energy: -123.132 flat angles C4'-P-C4' energy: -145.680 flat angles P-C4'-P energy: -73.964 tors. eta vs tors. theta energy: -212.357 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: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -2249.667247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.667247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.634698 (E_RNA) where: Base-Base interactions energy: -1616.116 where: short stacking energy: -650.014 Base-Backbone interact. energy: -3.745 local terms energy: -635.774048 where: bonds (distance) C4'-P energy: -103.384 bonds (distance) P-C4' energy: -124.682 flat angles C4'-P-C4' energy: -134.730 flat angles P-C4'-P energy: -77.475 tors. eta vs tors. theta energy: -195.502 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -2190.176071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.176071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.640491 (E_RNA) where: Base-Base interactions energy: -1564.557 where: short stacking energy: -675.431 Base-Backbone interact. energy: 0.329 local terms energy: -639.413147 where: bonds (distance) C4'-P energy: -118.612 bonds (distance) P-C4' energy: -119.673 flat angles C4'-P-C4' energy: -124.061 flat angles P-C4'-P energy: -87.867 tors. eta vs tors. theta energy: -189.200 Dist. restrs. and SS energy: 13.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2778.807713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.807713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.149658 (E_RNA) where: Base-Base interactions energy: -1988.343 where: short stacking energy: -822.882 Base-Backbone interact. energy: -2.029 local terms energy: -791.778382 where: bonds (distance) C4'-P energy: -142.950 bonds (distance) P-C4' energy: -137.048 flat angles C4'-P-C4' energy: -168.451 flat angles P-C4'-P energy: -109.604 tors. eta vs tors. theta energy: -233.726 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2748.646305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.646305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.876067 (E_RNA) where: Base-Base interactions energy: -1973.971 where: short stacking energy: -812.969 Base-Backbone interact. energy: -4.085 local terms energy: -773.820585 where: bonds (distance) C4'-P energy: -134.860 bonds (distance) P-C4' energy: -139.930 flat angles C4'-P-C4' energy: -157.910 flat angles P-C4'-P energy: -110.755 tors. eta vs tors. theta energy: -230.366 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2651.741766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.741766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.697246 (E_RNA) where: Base-Base interactions energy: -1877.276 where: short stacking energy: -788.360 Base-Backbone interact. energy: 0.516 local terms energy: -778.937901 where: bonds (distance) C4'-P energy: -143.403 bonds (distance) P-C4' energy: -140.334 flat angles C4'-P-C4' energy: -165.627 flat angles P-C4'-P energy: -100.339 tors. eta vs tors. theta energy: -229.235 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2594.548564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.548564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.952530 (E_RNA) where: Base-Base interactions energy: -1852.103 where: short stacking energy: -783.870 Base-Backbone interact. energy: -3.110 local terms energy: -742.739811 where: bonds (distance) C4'-P energy: -121.680 bonds (distance) P-C4' energy: -134.710 flat angles C4'-P-C4' energy: -142.820 flat angles P-C4'-P energy: -109.539 tors. eta vs tors. theta energy: -233.991 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2561.404560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.404560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.708579 (E_RNA) where: Base-Base interactions energy: -1857.027 where: short stacking energy: -756.318 Base-Backbone interact. energy: -1.267 local terms energy: -715.414111 where: bonds (distance) C4'-P energy: -131.898 bonds (distance) P-C4' energy: -117.920 flat angles C4'-P-C4' energy: -150.290 flat angles P-C4'-P energy: -101.342 tors. eta vs tors. theta energy: -213.963 Dist. restrs. and SS energy: 12.304 (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: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -2435.854798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.854798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.463086 (E_RNA) where: Base-Base interactions energy: -1772.097 where: short stacking energy: -714.692 Base-Backbone interact. energy: 0.792 local terms energy: -669.158720 where: bonds (distance) C4'-P energy: -107.504 bonds (distance) P-C4' energy: -125.799 flat angles C4'-P-C4' energy: -145.480 flat angles P-C4'-P energy: -89.518 tors. eta vs tors. theta energy: -200.858 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -2404.143003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.143003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.803249 (E_RNA) where: Base-Base interactions energy: -1710.660 where: short stacking energy: -713.059 Base-Backbone interact. energy: -0.890 local terms energy: -697.252807 where: bonds (distance) C4'-P energy: -107.447 bonds (distance) P-C4' energy: -123.823 flat angles C4'-P-C4' energy: -156.616 flat angles P-C4'-P energy: -92.702 tors. eta vs tors. theta energy: -216.665 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -2321.128225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.128225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.402698 (E_RNA) where: Base-Base interactions energy: -1673.176 where: short stacking energy: -701.580 Base-Backbone interact. energy: -1.670 local terms energy: -652.557051 where: bonds (distance) C4'-P energy: -112.036 bonds (distance) P-C4' energy: -131.668 flat angles C4'-P-C4' energy: -136.314 flat angles P-C4'-P energy: -76.761 tors. eta vs tors. theta energy: -195.778 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -2200.761310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.761310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.066742 (E_RNA) where: Base-Base interactions energy: -1572.536 where: short stacking energy: -647.745 Base-Backbone interact. energy: 3.080 local terms energy: -641.610814 where: bonds (distance) C4'-P energy: -99.739 bonds (distance) P-C4' energy: -124.287 flat angles C4'-P-C4' energy: -141.152 flat angles P-C4'-P energy: -90.772 tors. eta vs tors. theta energy: -185.661 Dist. restrs. and SS energy: 10.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -2155.718478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.718478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.719355 (E_RNA) where: Base-Base interactions energy: -1538.763 where: short stacking energy: -630.805 Base-Backbone interact. energy: -3.737 local terms energy: -622.219284 where: bonds (distance) C4'-P energy: -112.088 bonds (distance) P-C4' energy: -122.387 flat angles C4'-P-C4' energy: -130.448 flat angles P-C4'-P energy: -87.024 tors. eta vs tors. theta energy: -170.272 Dist. restrs. and SS energy: 9.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2801.668436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.668436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.017875 (E_RNA) where: Base-Base interactions energy: -1986.116 where: short stacking energy: -839.057 Base-Backbone interact. energy: -2.984 local terms energy: -816.917203 where: bonds (distance) C4'-P energy: -138.459 bonds (distance) P-C4' energy: -149.845 flat angles C4'-P-C4' energy: -170.686 flat angles P-C4'-P energy: -124.075 tors. eta vs tors. theta energy: -233.852 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2739.436056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.436056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.524496 (E_RNA) where: Base-Base interactions energy: -1959.417 where: short stacking energy: -828.242 Base-Backbone interact. energy: 0.092 local terms energy: -782.199651 where: bonds (distance) C4'-P energy: -131.891 bonds (distance) P-C4' energy: -132.885 flat angles C4'-P-C4' energy: -162.396 flat angles P-C4'-P energy: -115.402 tors. eta vs tors. theta energy: -239.626 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2686.752668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.752668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.850397 (E_RNA) where: Base-Base interactions energy: -1932.537 where: short stacking energy: -813.535 Base-Backbone interact. energy: -2.426 local terms energy: -756.886547 where: bonds (distance) C4'-P energy: -121.033 bonds (distance) P-C4' energy: -135.878 flat angles C4'-P-C4' energy: -147.279 flat angles P-C4'-P energy: -117.831 tors. eta vs tors. theta energy: -234.866 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2576.846198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.846198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.719273 (E_RNA) where: Base-Base interactions energy: -1843.211 where: short stacking energy: -768.875 Base-Backbone interact. energy: 2.883 local terms energy: -741.391775 where: bonds (distance) C4'-P energy: -115.944 bonds (distance) P-C4' energy: -134.624 flat angles C4'-P-C4' energy: -166.616 flat angles P-C4'-P energy: -107.302 tors. eta vs tors. theta energy: -216.906 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2532.875692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.875692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.265995 (E_RNA) where: Base-Base interactions energy: -1823.884 where: short stacking energy: -726.352 Base-Backbone interact. energy: -3.511 local terms energy: -715.870970 where: bonds (distance) C4'-P energy: -118.884 bonds (distance) P-C4' energy: -135.415 flat angles C4'-P-C4' energy: -151.300 flat angles P-C4'-P energy: -105.740 tors. eta vs tors. theta energy: -204.533 Dist. restrs. and SS energy: 10.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -2450.778385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.778385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.658866 (E_RNA) where: Base-Base interactions energy: -1759.811 where: short stacking energy: -706.893 Base-Backbone interact. energy: -1.610 local terms energy: -694.237300 where: bonds (distance) C4'-P energy: -115.061 bonds (distance) P-C4' energy: -132.291 flat angles C4'-P-C4' energy: -148.721 flat angles P-C4'-P energy: -94.450 tors. eta vs tors. theta energy: -203.714 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -2406.787418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.787418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.811406 (E_RNA) where: Base-Base interactions energy: -1713.959 where: short stacking energy: -720.934 Base-Backbone interact. energy: -1.327 local terms energy: -697.525141 where: bonds (distance) C4'-P energy: -111.331 bonds (distance) P-C4' energy: -128.569 flat angles C4'-P-C4' energy: -150.475 flat angles P-C4'-P energy: -102.881 tors. eta vs tors. theta energy: -204.270 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -2279.171412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.171412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.628332 (E_RNA) where: Base-Base interactions energy: -1633.012 where: short stacking energy: -641.650 Base-Backbone interact. energy: -2.362 local terms energy: -649.254052 where: bonds (distance) C4'-P energy: -126.620 bonds (distance) P-C4' energy: -117.929 flat angles C4'-P-C4' energy: -130.683 flat angles P-C4'-P energy: -89.928 tors. eta vs tors. theta energy: -184.094 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -2241.399461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.399461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.090880 (E_RNA) where: Base-Base interactions energy: -1618.281 where: short stacking energy: -640.422 Base-Backbone interact. energy: -1.939 local terms energy: -631.871057 where: bonds (distance) C4'-P energy: -115.217 bonds (distance) P-C4' energy: -109.263 flat angles C4'-P-C4' energy: -130.807 flat angles P-C4'-P energy: -82.688 tors. eta vs tors. theta energy: -193.896 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: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -2129.927423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.927423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.619741 (E_RNA) where: Base-Base interactions energy: -1556.057 where: short stacking energy: -645.919 Base-Backbone interact. energy: -1.927 local terms energy: -581.636140 where: bonds (distance) C4'-P energy: -111.112 bonds (distance) P-C4' energy: -80.452 flat angles C4'-P-C4' energy: -131.376 flat angles P-C4'-P energy: -69.459 tors. eta vs tors. theta energy: -189.237 Dist. restrs. and SS energy: 9.692 (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: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2779.221106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.221106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.490640 (E_RNA) where: Base-Base interactions energy: -1985.782 where: short stacking energy: -835.659 Base-Backbone interact. energy: 0.516 local terms energy: -795.224592 where: bonds (distance) C4'-P energy: -134.785 bonds (distance) P-C4' energy: -136.881 flat angles C4'-P-C4' energy: -164.865 flat angles P-C4'-P energy: -112.639 tors. eta vs tors. theta energy: -246.054 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2728.455079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.455079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.233170 (E_RNA) where: Base-Base interactions energy: -1896.789 where: short stacking energy: -792.430 Base-Backbone interact. energy: -4.511 local terms energy: -829.933092 where: bonds (distance) C4'-P energy: -152.090 bonds (distance) P-C4' energy: -152.225 flat angles C4'-P-C4' energy: -166.120 flat angles P-C4'-P energy: -118.275 tors. eta vs tors. theta energy: -241.223 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2669.711549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.711549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.623147 (E_RNA) where: Base-Base interactions energy: -1924.660 where: short stacking energy: -827.040 Base-Backbone interact. energy: -0.972 local terms energy: -747.990669 where: bonds (distance) C4'-P energy: -139.089 bonds (distance) P-C4' energy: -113.990 flat angles C4'-P-C4' energy: -157.015 flat angles P-C4'-P energy: -103.994 tors. eta vs tors. theta energy: -233.903 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2603.726463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.726463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.301986 (E_RNA) where: Base-Base interactions energy: -1869.720 where: short stacking energy: -800.062 Base-Backbone interact. energy: -1.525 local terms energy: -737.057410 where: bonds (distance) C4'-P energy: -137.012 bonds (distance) P-C4' energy: -121.663 flat angles C4'-P-C4' energy: -147.538 flat angles P-C4'-P energy: -107.160 tors. eta vs tors. theta energy: -223.684 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2497.017100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.017100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.439069 (E_RNA) where: Base-Base interactions energy: -1799.353 where: short stacking energy: -750.479 Base-Backbone interact. energy: -2.755 local terms energy: -708.331503 where: bonds (distance) C4'-P energy: -125.906 bonds (distance) P-C4' energy: -127.081 flat angles C4'-P-C4' energy: -147.760 flat angles P-C4'-P energy: -100.341 tors. eta vs tors. theta energy: -207.243 Dist. restrs. and SS energy: 13.422 (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: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -2466.495551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.495551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.698173 (E_RNA) where: Base-Base interactions energy: -1788.322 where: short stacking energy: -734.575 Base-Backbone interact. energy: -3.949 local terms energy: -683.427489 where: bonds (distance) C4'-P energy: -108.142 bonds (distance) P-C4' energy: -114.916 flat angles C4'-P-C4' energy: -152.016 flat angles P-C4'-P energy: -92.556 tors. eta vs tors. theta energy: -215.798 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: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -2413.815308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.815308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.530193 (E_RNA) where: Base-Base interactions energy: -1758.161 where: short stacking energy: -723.165 Base-Backbone interact. energy: -1.455 local terms energy: -656.914908 where: bonds (distance) C4'-P energy: -118.104 bonds (distance) P-C4' energy: -107.756 flat angles C4'-P-C4' energy: -152.110 flat angles P-C4'-P energy: -78.367 tors. eta vs tors. theta energy: -200.578 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -2309.698206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.698206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.825699 (E_RNA) where: Base-Base interactions energy: -1654.169 where: short stacking energy: -666.915 Base-Backbone interact. energy: -1.352 local terms energy: -660.304236 where: bonds (distance) C4'-P energy: -126.390 bonds (distance) P-C4' energy: -121.064 flat angles C4'-P-C4' energy: -135.558 flat angles P-C4'-P energy: -75.244 tors. eta vs tors. theta energy: -202.049 Dist. restrs. and SS energy: 6.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -2219.824080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.824080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.545997 (E_RNA) where: Base-Base interactions energy: -1610.691 where: short stacking energy: -670.735 Base-Backbone interact. energy: 0.851 local terms energy: -618.706832 where: bonds (distance) C4'-P energy: -98.266 bonds (distance) P-C4' energy: -110.239 flat angles C4'-P-C4' energy: -134.273 flat angles P-C4'-P energy: -79.973 tors. eta vs tors. theta energy: -195.955 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: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -2134.251500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.251500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.211748 (E_RNA) where: Base-Base interactions energy: -1559.384 where: short stacking energy: -641.761 Base-Backbone interact. energy: -4.216 local terms energy: -587.612017 where: bonds (distance) C4'-P energy: -110.223 bonds (distance) P-C4' energy: -80.175 flat angles C4'-P-C4' energy: -144.000 flat angles P-C4'-P energy: -65.514 tors. eta vs tors. theta energy: -187.700 Dist. restrs. and SS energy: 16.960 (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: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2794.888759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.888759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.398867 (E_RNA) where: Base-Base interactions energy: -1986.415 where: short stacking energy: -816.058 Base-Backbone interact. energy: -2.943 local terms energy: -809.040344 where: bonds (distance) C4'-P energy: -138.832 bonds (distance) P-C4' energy: -160.074 flat angles C4'-P-C4' energy: -160.888 flat angles P-C4'-P energy: -111.991 tors. eta vs tors. theta energy: -237.256 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2710.938615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.938615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.338400 (E_RNA) where: Base-Base interactions energy: -1927.294 where: short stacking energy: -814.138 Base-Backbone interact. energy: -2.416 local terms energy: -785.629025 where: bonds (distance) C4'-P energy: -137.168 bonds (distance) P-C4' energy: -147.778 flat angles C4'-P-C4' energy: -167.940 flat angles P-C4'-P energy: -114.389 tors. eta vs tors. theta energy: -218.355 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2696.905086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.905086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.042791 (E_RNA) where: Base-Base interactions energy: -1915.410 where: short stacking energy: -809.724 Base-Backbone interact. energy: -3.973 local terms energy: -781.659240 where: bonds (distance) C4'-P energy: -140.249 bonds (distance) P-C4' energy: -136.419 flat angles C4'-P-C4' energy: -166.153 flat angles P-C4'-P energy: -98.714 tors. eta vs tors. theta energy: -240.124 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2627.418229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.418229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.529731 (E_RNA) where: Base-Base interactions energy: -1863.425 where: short stacking energy: -774.679 Base-Backbone interact. energy: -0.750 local terms energy: -767.354388 where: bonds (distance) C4'-P energy: -116.799 bonds (distance) P-C4' energy: -152.673 flat angles C4'-P-C4' energy: -148.585 flat angles P-C4'-P energy: -120.038 tors. eta vs tors. theta energy: -229.259 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: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2514.204327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.204327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.578199 (E_RNA) where: Base-Base interactions energy: -1837.338 where: short stacking energy: -733.717 Base-Backbone interact. energy: -0.497 local terms energy: -689.742985 where: bonds (distance) C4'-P energy: -112.735 bonds (distance) P-C4' energy: -116.391 flat angles C4'-P-C4' energy: -153.632 flat angles P-C4'-P energy: -103.304 tors. eta vs tors. theta energy: -203.681 Dist. restrs. and SS energy: 13.374 (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: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -2450.762855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.762855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.337059 (E_RNA) where: Base-Base interactions energy: -1789.201 where: short stacking energy: -713.700 Base-Backbone interact. energy: 0.392 local terms energy: -669.527561 where: bonds (distance) C4'-P energy: -122.857 bonds (distance) P-C4' energy: -135.251 flat angles C4'-P-C4' energy: -139.136 flat angles P-C4'-P energy: -72.595 tors. eta vs tors. theta energy: -199.688 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -2422.059789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.059789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.789704 (E_RNA) where: Base-Base interactions energy: -1729.796 where: short stacking energy: -733.826 Base-Backbone interact. energy: -0.136 local terms energy: -698.857476 where: bonds (distance) C4'-P energy: -120.789 bonds (distance) P-C4' energy: -133.403 flat angles C4'-P-C4' energy: -149.043 flat angles P-C4'-P energy: -75.970 tors. eta vs tors. theta energy: -219.653 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -2297.008098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.008098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.866236 (E_RNA) where: Base-Base interactions energy: -1621.262 where: short stacking energy: -682.226 Base-Backbone interact. energy: -0.298 local terms energy: -680.305995 where: bonds (distance) C4'-P energy: -114.584 bonds (distance) P-C4' energy: -115.343 flat angles C4'-P-C4' energy: -156.363 flat angles P-C4'-P energy: -85.184 tors. eta vs tors. theta energy: -208.831 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -2238.116809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.116809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.722584 (E_RNA) where: Base-Base interactions energy: -1600.296 where: short stacking energy: -665.826 Base-Backbone interact. energy: -4.049 local terms energy: -643.377536 where: bonds (distance) C4'-P energy: -116.963 bonds (distance) P-C4' energy: -106.897 flat angles C4'-P-C4' energy: -136.601 flat angles P-C4'-P energy: -89.324 tors. eta vs tors. theta energy: -193.592 Dist. restrs. and SS energy: 9.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -2147.522653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.522653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.122214 (E_RNA) where: Base-Base interactions energy: -1549.517 where: short stacking energy: -651.577 Base-Backbone interact. energy: -2.461 local terms energy: -603.144269 where: bonds (distance) C4'-P energy: -103.390 bonds (distance) P-C4' energy: -94.684 flat angles C4'-P-C4' energy: -135.433 flat angles P-C4'-P energy: -85.417 tors. eta vs tors. theta energy: -184.220 Dist. restrs. and SS energy: 7.600 (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: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2786.371490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.371490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.014138 (E_RNA) where: Base-Base interactions energy: -1983.504 where: short stacking energy: -842.527 Base-Backbone interact. energy: -1.851 local terms energy: -803.658470 where: bonds (distance) C4'-P energy: -152.304 bonds (distance) P-C4' energy: -144.454 flat angles C4'-P-C4' energy: -169.332 flat angles P-C4'-P energy: -104.877 tors. eta vs tors. theta energy: -232.693 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2741.493853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.493853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.913395 (E_RNA) where: Base-Base interactions energy: -1963.093 where: short stacking energy: -828.044 Base-Backbone interact. energy: -1.504 local terms energy: -781.316402 where: bonds (distance) C4'-P energy: -137.667 bonds (distance) P-C4' energy: -132.571 flat angles C4'-P-C4' energy: -163.053 flat angles P-C4'-P energy: -103.699 tors. eta vs tors. theta energy: -244.327 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2653.067656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.067656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.469294 (E_RNA) where: Base-Base interactions energy: -1900.909 where: short stacking energy: -787.434 Base-Backbone interact. energy: 0.009 local terms energy: -758.569995 where: bonds (distance) C4'-P energy: -137.529 bonds (distance) P-C4' energy: -130.500 flat angles C4'-P-C4' energy: -158.983 flat angles P-C4'-P energy: -100.230 tors. eta vs tors. theta energy: -231.328 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2597.466051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.466051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.702448 (E_RNA) where: Base-Base interactions energy: -1836.566 where: short stacking energy: -768.634 Base-Backbone interact. energy: -1.342 local terms energy: -764.794809 where: bonds (distance) C4'-P energy: -133.506 bonds (distance) P-C4' energy: -126.513 flat angles C4'-P-C4' energy: -163.983 flat angles P-C4'-P energy: -114.438 tors. eta vs tors. theta energy: -226.355 Dist. restrs. and SS energy: 5.236 (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: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2502.812344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.812344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.198646 (E_RNA) where: Base-Base interactions energy: -1812.926 where: short stacking energy: -751.057 Base-Backbone interact. energy: -0.626 local terms energy: -696.645970 where: bonds (distance) C4'-P energy: -116.571 bonds (distance) P-C4' energy: -134.151 flat angles C4'-P-C4' energy: -148.494 flat angles P-C4'-P energy: -96.344 tors. eta vs tors. theta energy: -201.087 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: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -2501.936399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.936399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.283177 (E_RNA) where: Base-Base interactions energy: -1789.856 where: short stacking energy: -731.713 Base-Backbone interact. energy: 9.747 local terms energy: -728.173638 where: bonds (distance) C4'-P energy: -121.578 bonds (distance) P-C4' energy: -132.673 flat angles C4'-P-C4' energy: -160.994 flat angles P-C4'-P energy: -100.978 tors. eta vs tors. theta energy: -211.950 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -2384.186740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.186740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.218092 (E_RNA) where: Base-Base interactions energy: -1726.972 where: short stacking energy: -709.736 Base-Backbone interact. energy: -3.438 local terms energy: -660.808144 where: bonds (distance) C4'-P energy: -114.300 bonds (distance) P-C4' energy: -115.482 flat angles C4'-P-C4' energy: -142.495 flat angles P-C4'-P energy: -85.360 tors. eta vs tors. theta energy: -203.171 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -2269.347570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.347570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.736367 (E_RNA) where: Base-Base interactions energy: -1640.189 where: short stacking energy: -662.157 Base-Backbone interact. energy: -0.135 local terms energy: -634.412184 where: bonds (distance) C4'-P energy: -126.720 bonds (distance) P-C4' energy: -111.310 flat angles C4'-P-C4' energy: -130.387 flat angles P-C4'-P energy: -73.681 tors. eta vs tors. theta energy: -192.315 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -2216.340023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.340023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.917884 (E_RNA) where: Base-Base interactions energy: -1582.333 where: short stacking energy: -638.142 Base-Backbone interact. energy: -1.982 local terms energy: -642.602972 where: bonds (distance) C4'-P energy: -116.818 bonds (distance) P-C4' energy: -134.599 flat angles C4'-P-C4' energy: -136.629 flat angles P-C4'-P energy: -76.025 tors. eta vs tors. theta energy: -178.531 Dist. restrs. and SS energy: 10.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -2145.462219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.462219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.248151 (E_RNA) where: Base-Base interactions energy: -1544.878 where: short stacking energy: -645.631 Base-Backbone interact. energy: 1.999 local terms energy: -617.369146 where: bonds (distance) C4'-P energy: -110.056 bonds (distance) P-C4' energy: -109.261 flat angles C4'-P-C4' energy: -125.164 flat angles P-C4'-P energy: -84.177 tors. eta vs tors. theta energy: -188.711 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: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2796.452471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.452471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.908544 (E_RNA) where: Base-Base interactions energy: -1980.200 where: short stacking energy: -840.422 Base-Backbone interact. energy: -3.524 local terms energy: -816.184647 where: bonds (distance) C4'-P energy: -144.141 bonds (distance) P-C4' energy: -143.271 flat angles C4'-P-C4' energy: -177.823 flat angles P-C4'-P energy: -109.810 tors. eta vs tors. theta energy: -241.139 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2726.431655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.431655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.951364 (E_RNA) where: Base-Base interactions energy: -1952.524 where: short stacking energy: -813.321 Base-Backbone interact. energy: -1.188 local terms energy: -775.238834 where: bonds (distance) C4'-P energy: -128.289 bonds (distance) P-C4' energy: -136.576 flat angles C4'-P-C4' energy: -170.523 flat angles P-C4'-P energy: -104.232 tors. eta vs tors. theta energy: -235.619 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2663.258022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.258022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.389344 (E_RNA) where: Base-Base interactions energy: -1890.857 where: short stacking energy: -801.725 Base-Backbone interact. energy: -2.436 local terms energy: -773.095981 where: bonds (distance) C4'-P energy: -130.625 bonds (distance) P-C4' energy: -143.192 flat angles C4'-P-C4' energy: -156.382 flat angles P-C4'-P energy: -115.468 tors. eta vs tors. theta energy: -227.429 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2632.365752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.365752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.072177 (E_RNA) where: Base-Base interactions energy: -1874.295 where: short stacking energy: -778.273 Base-Backbone interact. energy: -1.858 local terms energy: -761.919260 where: bonds (distance) C4'-P energy: -126.560 bonds (distance) P-C4' energy: -136.716 flat angles C4'-P-C4' energy: -156.039 flat angles P-C4'-P energy: -111.223 tors. eta vs tors. theta energy: -231.381 Dist. restrs. and SS energy: 5.706 (S_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: 346 Temperature: 1.100000 Total energy: -2509.986572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.986572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.882444 (E_RNA) where: Base-Base interactions energy: -1801.058 where: short stacking energy: -713.774 Base-Backbone interact. energy: 4.188 local terms energy: -722.012408 where: bonds (distance) C4'-P energy: -118.927 bonds (distance) P-C4' energy: -125.461 flat angles C4'-P-C4' energy: -157.701 flat angles P-C4'-P energy: -108.572 tors. eta vs tors. theta energy: -211.352 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -2454.294582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.294582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.933046 (E_RNA) where: Base-Base interactions energy: -1742.098 where: short stacking energy: -730.463 Base-Backbone interact. energy: -1.180 local terms energy: -716.655567 where: bonds (distance) C4'-P energy: -127.262 bonds (distance) P-C4' energy: -149.633 flat angles C4'-P-C4' energy: -140.413 flat angles P-C4'-P energy: -95.772 tors. eta vs tors. theta energy: -203.576 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -2428.799008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.799008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.342183 (E_RNA) where: Base-Base interactions energy: -1779.493 where: short stacking energy: -734.046 Base-Backbone interact. energy: 0.093 local terms energy: -653.942643 where: bonds (distance) C4'-P energy: -110.959 bonds (distance) P-C4' energy: -103.328 flat angles C4'-P-C4' energy: -144.866 flat angles P-C4'-P energy: -80.103 tors. eta vs tors. theta energy: -214.686 Dist. restrs. and SS energy: 4.543 (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: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -2298.096074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.096074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.255804 (E_RNA) where: Base-Base interactions energy: -1664.070 where: short stacking energy: -660.131 Base-Backbone interact. energy: -3.710 local terms energy: -640.475226 where: bonds (distance) C4'-P energy: -105.975 bonds (distance) P-C4' energy: -131.919 flat angles C4'-P-C4' energy: -128.983 flat angles P-C4'-P energy: -80.685 tors. eta vs tors. theta energy: -192.914 Dist. restrs. and SS energy: 10.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -2224.508862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.508862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.756663 (E_RNA) where: Base-Base interactions energy: -1629.147 where: short stacking energy: -670.864 Base-Backbone interact. energy: -2.391 local terms energy: -606.218668 where: bonds (distance) C4'-P energy: -111.845 bonds (distance) P-C4' energy: -100.335 flat angles C4'-P-C4' energy: -129.089 flat angles P-C4'-P energy: -79.310 tors. eta vs tors. theta energy: -185.640 Dist. restrs. and SS energy: 13.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -2145.676250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.676250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.128606 (E_RNA) where: Base-Base interactions energy: -1585.673 where: short stacking energy: -633.254 Base-Backbone interact. energy: 4.155 local terms energy: -573.610273 where: bonds (distance) C4'-P energy: -110.132 bonds (distance) P-C4' energy: -101.488 flat angles C4'-P-C4' energy: -108.878 flat angles P-C4'-P energy: -66.871 tors. eta vs tors. theta energy: -186.241 Dist. restrs. and SS energy: 9.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2786.327134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.327134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.505942 (E_RNA) where: Base-Base interactions energy: -1997.946 where: short stacking energy: -835.943 Base-Backbone interact. energy: -2.311 local terms energy: -790.249034 where: bonds (distance) C4'-P energy: -152.916 bonds (distance) P-C4' energy: -117.020 flat angles C4'-P-C4' energy: -160.544 flat angles P-C4'-P energy: -122.358 tors. eta vs tors. theta energy: -237.412 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2704.223392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.223392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.172924 (E_RNA) where: Base-Base interactions energy: -1946.522 where: short stacking energy: -826.243 Base-Backbone interact. energy: -0.877 local terms energy: -758.773278 where: bonds (distance) C4'-P energy: -138.432 bonds (distance) P-C4' energy: -143.217 flat angles C4'-P-C4' energy: -148.048 flat angles P-C4'-P energy: -106.218 tors. eta vs tors. theta energy: -222.858 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2641.099275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.099275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.780915 (E_RNA) where: Base-Base interactions energy: -1882.347 where: short stacking energy: -791.394 Base-Backbone interact. energy: 0.731 local terms energy: -764.164645 where: bonds (distance) C4'-P energy: -133.140 bonds (distance) P-C4' energy: -132.179 flat angles C4'-P-C4' energy: -155.616 flat angles P-C4'-P energy: -111.726 tors. eta vs tors. theta energy: -231.503 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2605.699730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.699730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.739679 (E_RNA) where: Base-Base interactions energy: -1882.718 where: short stacking energy: -772.032 Base-Backbone interact. energy: -4.023 local terms energy: -721.999213 where: bonds (distance) C4'-P energy: -135.166 bonds (distance) P-C4' energy: -124.152 flat angles C4'-P-C4' energy: -144.106 flat angles P-C4'-P energy: -96.337 tors. eta vs tors. theta energy: -222.238 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2501.769894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.769894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.473720 (E_RNA) where: Base-Base interactions energy: -1766.683 where: short stacking energy: -747.938 Base-Backbone interact. energy: -2.011 local terms energy: -742.779472 where: bonds (distance) C4'-P energy: -143.440 bonds (distance) P-C4' energy: -130.508 flat angles C4'-P-C4' energy: -162.599 flat angles P-C4'-P energy: -98.614 tors. eta vs tors. theta energy: -207.619 Dist. restrs. and SS energy: 9.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -2448.059852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.059852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.237679 (E_RNA) where: Base-Base interactions energy: -1764.676 where: short stacking energy: -734.902 Base-Backbone interact. energy: 1.949 local terms energy: -689.510110 where: bonds (distance) C4'-P energy: -122.117 bonds (distance) P-C4' energy: -104.778 flat angles C4'-P-C4' energy: -147.763 flat angles P-C4'-P energy: -100.770 tors. eta vs tors. theta energy: -214.083 Dist. restrs. and SS energy: 4.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -2378.450192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.450192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.583174 (E_RNA) where: Base-Base interactions energy: -1736.456 where: short stacking energy: -725.022 Base-Backbone interact. energy: 1.812 local terms energy: -647.939869 where: bonds (distance) C4'-P energy: -102.501 bonds (distance) P-C4' energy: -110.241 flat angles C4'-P-C4' energy: -147.750 flat angles P-C4'-P energy: -85.804 tors. eta vs tors. theta energy: -201.644 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -2303.919245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.919245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.561432 (E_RNA) where: Base-Base interactions energy: -1639.299 where: short stacking energy: -702.313 Base-Backbone interact. energy: -0.567 local terms energy: -670.695466 where: bonds (distance) C4'-P energy: -111.425 bonds (distance) P-C4' energy: -112.991 flat angles C4'-P-C4' energy: -154.574 flat angles P-C4'-P energy: -92.965 tors. eta vs tors. theta energy: -198.742 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -2225.481797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.481797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.176436 (E_RNA) where: Base-Base interactions energy: -1606.805 where: short stacking energy: -668.529 Base-Backbone interact. energy: -3.156 local terms energy: -624.215749 where: bonds (distance) C4'-P energy: -99.014 bonds (distance) P-C4' energy: -111.474 flat angles C4'-P-C4' energy: -148.021 flat angles P-C4'-P energy: -72.866 tors. eta vs tors. theta energy: -192.840 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -2092.693344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.693344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.494845 (E_RNA) where: Base-Base interactions energy: -1508.463 where: short stacking energy: -643.163 Base-Backbone interact. energy: 4.760 local terms energy: -602.791591 where: bonds (distance) C4'-P energy: -105.265 bonds (distance) P-C4' energy: -119.819 flat angles C4'-P-C4' energy: -124.909 flat angles P-C4'-P energy: -79.011 tors. eta vs tors. theta energy: -173.787 Dist. restrs. and SS energy: 13.802 (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: 348 Temperature: 0.900000 Total energy: -2776.749084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.749084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.572612 (E_RNA) where: Base-Base interactions energy: -1984.938 where: short stacking energy: -841.690 Base-Backbone interact. energy: -3.679 local terms energy: -791.955996 where: bonds (distance) C4'-P energy: -142.747 bonds (distance) P-C4' energy: -148.612 flat angles C4'-P-C4' energy: -153.926 flat angles P-C4'-P energy: -104.385 tors. eta vs tors. theta energy: -242.285 Dist. restrs. and SS energy: 3.824 (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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2718.840734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.840734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.409291 (E_RNA) where: Base-Base interactions energy: -1950.165 where: short stacking energy: -804.277 Base-Backbone interact. energy: -3.622 local terms energy: -766.622017 where: bonds (distance) C4'-P energy: -120.744 bonds (distance) P-C4' energy: -132.529 flat angles C4'-P-C4' energy: -171.043 flat angles P-C4'-P energy: -105.975 tors. eta vs tors. theta energy: -236.331 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2665.625599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.625599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.567721 (E_RNA) where: Base-Base interactions energy: -1916.607 where: short stacking energy: -802.910 Base-Backbone interact. energy: -2.688 local terms energy: -749.273338 where: bonds (distance) C4'-P energy: -136.658 bonds (distance) P-C4' energy: -115.293 flat angles C4'-P-C4' energy: -158.924 flat angles P-C4'-P energy: -108.176 tors. eta vs tors. theta energy: -230.222 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2614.908384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.908384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.452225 (E_RNA) where: Base-Base interactions energy: -1904.168 where: short stacking energy: -796.280 Base-Backbone interact. energy: -3.454 local terms energy: -710.830246 where: bonds (distance) C4'-P energy: -124.303 bonds (distance) P-C4' energy: -123.805 flat angles C4'-P-C4' energy: -144.661 flat angles P-C4'-P energy: -93.356 tors. eta vs tors. theta energy: -224.706 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2512.093642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.093642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.789243 (E_RNA) where: Base-Base interactions energy: -1802.361 where: short stacking energy: -732.626 Base-Backbone interact. energy: -2.283 local terms energy: -717.145810 where: bonds (distance) C4'-P energy: -127.227 bonds (distance) P-C4' energy: -126.083 flat angles C4'-P-C4' energy: -146.764 flat angles P-C4'-P energy: -104.322 tors. eta vs tors. theta energy: -212.750 Dist. restrs. and SS energy: 9.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -2456.343103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.343103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.016691 (E_RNA) where: Base-Base interactions energy: -1737.696 where: short stacking energy: -716.864 Base-Backbone interact. energy: -0.964 local terms energy: -720.356479 where: bonds (distance) C4'-P energy: -132.813 bonds (distance) P-C4' energy: -125.608 flat angles C4'-P-C4' energy: -158.252 flat angles P-C4'-P energy: -88.636 tors. eta vs tors. theta energy: -215.048 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -2353.159544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.159544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.380146 (E_RNA) where: Base-Base interactions energy: -1697.421 where: short stacking energy: -700.778 Base-Backbone interact. energy: 1.789 local terms energy: -661.748079 where: bonds (distance) C4'-P energy: -128.198 bonds (distance) P-C4' energy: -118.785 flat angles C4'-P-C4' energy: -137.182 flat angles P-C4'-P energy: -75.443 tors. eta vs tors. theta energy: -202.140 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -2286.797144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.797144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.723835 (E_RNA) where: Base-Base interactions energy: -1620.574 where: short stacking energy: -684.760 Base-Backbone interact. energy: -1.618 local terms energy: -673.532076 where: bonds (distance) C4'-P energy: -124.606 bonds (distance) P-C4' energy: -106.340 flat angles C4'-P-C4' energy: -151.249 flat angles P-C4'-P energy: -85.779 tors. eta vs tors. theta energy: -205.558 Dist. restrs. and SS energy: 8.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -2164.649927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.649927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.869352 (E_RNA) where: Base-Base interactions energy: -1589.011 where: short stacking energy: -644.320 Base-Backbone interact. energy: -1.405 local terms energy: -587.453612 where: bonds (distance) C4'-P energy: -99.862 bonds (distance) P-C4' energy: -109.190 flat angles C4'-P-C4' energy: -134.698 flat angles P-C4'-P energy: -67.798 tors. eta vs tors. theta energy: -175.906 Dist. restrs. and SS energy: 13.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -2094.598293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.598293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.342424 (E_RNA) where: Base-Base interactions energy: -1520.036 where: short stacking energy: -616.509 Base-Backbone interact. energy: -2.819 local terms energy: -583.486715 where: bonds (distance) C4'-P energy: -105.730 bonds (distance) P-C4' energy: -115.797 flat angles C4'-P-C4' energy: -131.816 flat angles P-C4'-P energy: -60.755 tors. eta vs tors. theta energy: -169.389 Dist. restrs. and SS energy: 11.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2779.511105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.511105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.019608 (E_RNA) where: Base-Base interactions energy: -1986.396 where: short stacking energy: -802.320 Base-Backbone interact. energy: -3.604 local terms energy: -792.018849 where: bonds (distance) C4'-P energy: -131.255 bonds (distance) P-C4' energy: -140.990 flat angles C4'-P-C4' energy: -168.774 flat angles P-C4'-P energy: -109.695 tors. eta vs tors. theta energy: -241.305 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2757.614369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.614369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.045297 (E_RNA) where: Base-Base interactions energy: -1972.392 where: short stacking energy: -825.819 Base-Backbone interact. energy: -2.109 local terms energy: -784.543766 where: bonds (distance) C4'-P energy: -136.229 bonds (distance) P-C4' energy: -133.800 flat angles C4'-P-C4' energy: -163.449 flat angles P-C4'-P energy: -105.493 tors. eta vs tors. theta energy: -245.573 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2636.502524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.502524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.174824 (E_RNA) where: Base-Base interactions energy: -1878.385 where: short stacking energy: -765.879 Base-Backbone interact. energy: -2.364 local terms energy: -759.425606 where: bonds (distance) C4'-P energy: -122.484 bonds (distance) P-C4' energy: -141.650 flat angles C4'-P-C4' energy: -160.313 flat angles P-C4'-P energy: -105.487 tors. eta vs tors. theta energy: -229.492 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: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2594.039097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.039097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.954586 (E_RNA) where: Base-Base interactions energy: -1874.697 where: short stacking energy: -783.063 Base-Backbone interact. energy: -2.345 local terms energy: -719.912787 where: bonds (distance) C4'-P energy: -128.598 bonds (distance) P-C4' energy: -114.861 flat angles C4'-P-C4' energy: -148.153 flat angles P-C4'-P energy: -104.955 tors. eta vs tors. theta energy: -223.345 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2506.849516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.849516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.800420 (E_RNA) where: Base-Base interactions energy: -1824.658 where: short stacking energy: -735.526 Base-Backbone interact. energy: -1.971 local terms energy: -689.170767 where: bonds (distance) C4'-P energy: -132.731 bonds (distance) P-C4' energy: -117.043 flat angles C4'-P-C4' energy: -141.929 flat angles P-C4'-P energy: -92.406 tors. eta vs tors. theta energy: -205.063 Dist. restrs. and SS energy: 8.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -2434.895519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.895519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.686267 (E_RNA) where: Base-Base interactions energy: -1748.166 where: short stacking energy: -716.557 Base-Backbone interact. energy: -1.658 local terms energy: -688.861625 where: bonds (distance) C4'-P energy: -101.971 bonds (distance) P-C4' energy: -134.910 flat angles C4'-P-C4' energy: -152.927 flat angles P-C4'-P energy: -100.423 tors. eta vs tors. theta energy: -198.630 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -2379.366564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.366564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.083516 (E_RNA) where: Base-Base interactions energy: -1698.795 where: short stacking energy: -707.080 Base-Backbone interact. energy: -1.506 local terms energy: -682.782695 where: bonds (distance) C4'-P energy: -127.814 bonds (distance) P-C4' energy: -119.186 flat angles C4'-P-C4' energy: -145.528 flat angles P-C4'-P energy: -95.961 tors. eta vs tors. theta energy: -194.293 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -2249.050317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.050317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.384664 (E_RNA) where: Base-Base interactions energy: -1609.004 where: short stacking energy: -687.205 Base-Backbone interact. energy: 0.540 local terms energy: -647.920455 where: bonds (distance) C4'-P energy: -123.526 bonds (distance) P-C4' energy: -112.652 flat angles C4'-P-C4' energy: -122.628 flat angles P-C4'-P energy: -93.924 tors. eta vs tors. theta energy: -195.190 Dist. restrs. and SS energy: 7.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -2136.313377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.313377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.246801 (E_RNA) where: Base-Base interactions energy: -1529.115 where: short stacking energy: -603.483 Base-Backbone interact. energy: 1.509 local terms energy: -619.640588 where: bonds (distance) C4'-P energy: -113.613 bonds (distance) P-C4' energy: -115.428 flat angles C4'-P-C4' energy: -133.618 flat angles P-C4'-P energy: -89.483 tors. eta vs tors. theta energy: -167.497 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: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -2094.978404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.978404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.756965 (E_RNA) where: Base-Base interactions energy: -1545.836 where: short stacking energy: -614.071 Base-Backbone interact. energy: 3.790 local terms energy: -562.711186 where: bonds (distance) C4'-P energy: -110.021 bonds (distance) P-C4' energy: -85.921 flat angles C4'-P-C4' energy: -114.555 flat angles P-C4'-P energy: -67.028 tors. eta vs tors. theta energy: -185.185 Dist. restrs. and SS energy: 9.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2799.672376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.672376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.258900 (E_RNA) where: Base-Base interactions energy: -1988.715 where: short stacking energy: -817.624 Base-Backbone interact. energy: -2.668 local terms energy: -811.875593 where: bonds (distance) C4'-P energy: -148.431 bonds (distance) P-C4' energy: -143.678 flat angles C4'-P-C4' energy: -164.487 flat angles P-C4'-P energy: -120.821 tors. eta vs tors. theta energy: -234.458 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2710.775231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.775231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.029217 (E_RNA) where: Base-Base interactions energy: -1922.797 where: short stacking energy: -798.542 Base-Backbone interact. energy: -2.640 local terms energy: -787.591865 where: bonds (distance) C4'-P energy: -116.985 bonds (distance) P-C4' energy: -145.395 flat angles C4'-P-C4' energy: -168.033 flat angles P-C4'-P energy: -120.005 tors. eta vs tors. theta energy: -237.174 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2657.422876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.422876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.904188 (E_RNA) where: Base-Base interactions energy: -1881.933 where: short stacking energy: -779.485 Base-Backbone interact. energy: -2.796 local terms energy: -775.174769 where: bonds (distance) C4'-P energy: -139.466 bonds (distance) P-C4' energy: -141.376 flat angles C4'-P-C4' energy: -158.652 flat angles P-C4'-P energy: -109.381 tors. eta vs tors. theta energy: -226.300 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2614.155114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.155114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.644584 (E_RNA) where: Base-Base interactions energy: -1874.518 where: short stacking energy: -789.093 Base-Backbone interact. energy: 2.288 local terms energy: -745.413733 where: bonds (distance) C4'-P energy: -125.430 bonds (distance) P-C4' energy: -115.174 flat angles C4'-P-C4' energy: -158.811 flat angles P-C4'-P energy: -115.151 tors. eta vs tors. theta energy: -230.847 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2464.218999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.218999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.731070 (E_RNA) where: Base-Base interactions energy: -1780.083 where: short stacking energy: -731.226 Base-Backbone interact. energy: 2.171 local terms energy: -699.818827 where: bonds (distance) C4'-P energy: -121.093 bonds (distance) P-C4' energy: -132.615 flat angles C4'-P-C4' energy: -156.592 flat angles P-C4'-P energy: -94.141 tors. eta vs tors. theta energy: -195.376 Dist. restrs. and SS energy: 13.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -2512.657406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.657406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.666036 (E_RNA) where: Base-Base interactions energy: -1795.782 where: short stacking energy: -770.442 Base-Backbone interact. energy: -3.604 local terms energy: -718.279456 where: bonds (distance) C4'-P energy: -123.841 bonds (distance) P-C4' energy: -124.276 flat angles C4'-P-C4' energy: -155.428 flat angles P-C4'-P energy: -96.553 tors. eta vs tors. theta energy: -218.181 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -2422.306649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.306649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.895544 (E_RNA) where: Base-Base interactions energy: -1734.461 where: short stacking energy: -716.424 Base-Backbone interact. energy: 4.781 local terms energy: -696.215731 where: bonds (distance) C4'-P energy: -129.859 bonds (distance) P-C4' energy: -128.373 flat angles C4'-P-C4' energy: -139.415 flat angles P-C4'-P energy: -87.837 tors. eta vs tors. theta energy: -210.732 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -2258.979580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.979580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.895304 (E_RNA) where: Base-Base interactions energy: -1631.822 where: short stacking energy: -685.250 Base-Backbone interact. energy: -3.258 local terms energy: -632.815521 where: bonds (distance) C4'-P energy: -99.382 bonds (distance) P-C4' energy: -108.648 flat angles C4'-P-C4' energy: -154.458 flat angles P-C4'-P energy: -78.801 tors. eta vs tors. theta energy: -191.527 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -2168.623764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.623764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.045221 (E_RNA) where: Base-Base interactions energy: -1539.850 where: short stacking energy: -630.511 Base-Backbone interact. energy: -3.040 local terms energy: -640.155308 where: bonds (distance) C4'-P energy: -119.535 bonds (distance) P-C4' energy: -107.475 flat angles C4'-P-C4' energy: -138.432 flat angles P-C4'-P energy: -93.612 tors. eta vs tors. theta energy: -181.102 Dist. restrs. and SS energy: 14.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -2143.216231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.216231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.448496 (E_RNA) where: Base-Base interactions energy: -1552.635 where: short stacking energy: -634.201 Base-Backbone interact. energy: 0.361 local terms energy: -599.174489 where: bonds (distance) C4'-P energy: -99.028 bonds (distance) P-C4' energy: -110.793 flat angles C4'-P-C4' energy: -132.774 flat angles P-C4'-P energy: -74.583 tors. eta vs tors. theta energy: -181.997 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2767.530246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.530246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.804922 (E_RNA) where: Base-Base interactions energy: -2004.434 where: short stacking energy: -814.060 Base-Backbone interact. energy: -4.078 local terms energy: -764.292602 where: bonds (distance) C4'-P energy: -145.503 bonds (distance) P-C4' energy: -128.881 flat angles C4'-P-C4' energy: -158.019 flat angles P-C4'-P energy: -108.756 tors. eta vs tors. theta energy: -223.133 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: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2731.091479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.091479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.600877 (E_RNA) where: Base-Base interactions energy: -1952.069 where: short stacking energy: -822.955 Base-Backbone interact. energy: -1.198 local terms energy: -781.333156 where: bonds (distance) C4'-P energy: -137.580 bonds (distance) P-C4' energy: -141.109 flat angles C4'-P-C4' energy: -163.875 flat angles P-C4'-P energy: -108.049 tors. eta vs tors. theta energy: -230.720 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2663.819385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.819385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.663003 (E_RNA) where: Base-Base interactions energy: -1908.750 where: short stacking energy: -800.284 Base-Backbone interact. energy: -1.570 local terms energy: -755.343325 where: bonds (distance) C4'-P energy: -113.950 bonds (distance) P-C4' energy: -138.296 flat angles C4'-P-C4' energy: -160.536 flat angles P-C4'-P energy: -104.507 tors. eta vs tors. theta energy: -238.055 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2630.381880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.381880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.207745 (E_RNA) where: Base-Base interactions energy: -1889.346 where: short stacking energy: -800.752 Base-Backbone interact. energy: 4.038 local terms energy: -746.900110 where: bonds (distance) C4'-P energy: -129.991 bonds (distance) P-C4' energy: -138.423 flat angles C4'-P-C4' energy: -145.681 flat angles P-C4'-P energy: -102.772 tors. eta vs tors. theta energy: -230.032 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2484.791510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.791510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.696795 (E_RNA) where: Base-Base interactions energy: -1769.180 where: short stacking energy: -744.357 Base-Backbone interact. energy: -2.151 local terms energy: -725.365862 where: bonds (distance) C4'-P energy: -132.612 bonds (distance) P-C4' energy: -129.249 flat angles C4'-P-C4' energy: -153.399 flat angles P-C4'-P energy: -93.191 tors. eta vs tors. theta energy: -216.916 Dist. restrs. and SS energy: 11.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -2478.929515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.929515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.958012 (E_RNA) where: Base-Base interactions energy: -1799.248 where: short stacking energy: -759.677 Base-Backbone interact. energy: 0.689 local terms energy: -685.399255 where: bonds (distance) C4'-P energy: -104.240 bonds (distance) P-C4' energy: -105.754 flat angles C4'-P-C4' energy: -161.474 flat angles P-C4'-P energy: -103.244 tors. eta vs tors. theta energy: -210.688 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -2387.106430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.106430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.526171 (E_RNA) where: Base-Base interactions energy: -1771.759 where: short stacking energy: -715.003 Base-Backbone interact. energy: -1.272 local terms energy: -618.495564 where: bonds (distance) C4'-P energy: -114.046 bonds (distance) P-C4' energy: -80.050 flat angles C4'-P-C4' energy: -135.654 flat angles P-C4'-P energy: -85.846 tors. eta vs tors. theta energy: -202.899 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -2248.705162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.705162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.252181 (E_RNA) where: Base-Base interactions energy: -1627.136 where: short stacking energy: -666.305 Base-Backbone interact. energy: -2.807 local terms energy: -638.309036 where: bonds (distance) C4'-P energy: -114.792 bonds (distance) P-C4' energy: -131.485 flat angles C4'-P-C4' energy: -136.802 flat angles P-C4'-P energy: -68.596 tors. eta vs tors. theta energy: -186.633 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: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -2193.274293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.274293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.177787 (E_RNA) where: Base-Base interactions energy: -1553.724 where: short stacking energy: -662.398 Base-Backbone interact. energy: -4.798 local terms energy: -648.656009 where: bonds (distance) C4'-P energy: -108.675 bonds (distance) P-C4' energy: -125.176 flat angles C4'-P-C4' energy: -136.603 flat angles P-C4'-P energy: -88.821 tors. eta vs tors. theta energy: -189.380 Dist. restrs. and SS energy: 13.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -2138.623076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.623076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.980787 (E_RNA) where: Base-Base interactions energy: -1542.641 where: short stacking energy: -615.335 Base-Backbone interact. energy: -2.344 local terms energy: -598.995431 where: bonds (distance) C4'-P energy: -106.571 bonds (distance) P-C4' energy: -95.699 flat angles C4'-P-C4' energy: -138.543 flat angles P-C4'-P energy: -84.810 tors. eta vs tors. theta energy: -173.373 Dist. restrs. and SS energy: 5.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2789.614086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.614086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.835637 (E_RNA) where: Base-Base interactions energy: -1985.479 where: short stacking energy: -832.663 Base-Backbone interact. energy: -2.630 local terms energy: -805.726034 where: bonds (distance) C4'-P energy: -142.989 bonds (distance) P-C4' energy: -133.163 flat angles C4'-P-C4' energy: -172.506 flat angles P-C4'-P energy: -117.669 tors. eta vs tors. theta energy: -239.400 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2740.325127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.325127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.293799 (E_RNA) where: Base-Base interactions energy: -1962.995 where: short stacking energy: -825.636 Base-Backbone interact. energy: -2.786 local terms energy: -776.512628 where: bonds (distance) C4'-P energy: -133.183 bonds (distance) P-C4' energy: -139.089 flat angles C4'-P-C4' energy: -162.881 flat angles P-C4'-P energy: -111.040 tors. eta vs tors. theta energy: -230.319 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2650.565925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.565925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.179738 (E_RNA) where: Base-Base interactions energy: -1866.752 where: short stacking energy: -787.053 Base-Backbone interact. energy: -3.985 local terms energy: -783.442427 where: bonds (distance) C4'-P energy: -132.043 bonds (distance) P-C4' energy: -139.423 flat angles C4'-P-C4' energy: -156.289 flat angles P-C4'-P energy: -119.148 tors. eta vs tors. theta energy: -236.538 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2638.354196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.354196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.174813 (E_RNA) where: Base-Base interactions energy: -1904.422 where: short stacking energy: -788.856 Base-Backbone interact. energy: -0.226 local terms energy: -736.526867 where: bonds (distance) C4'-P energy: -114.790 bonds (distance) P-C4' energy: -127.869 flat angles C4'-P-C4' energy: -165.510 flat angles P-C4'-P energy: -100.887 tors. eta vs tors. theta energy: -227.471 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2501.769335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.769335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.235948 (E_RNA) where: Base-Base interactions energy: -1801.935 where: short stacking energy: -759.047 Base-Backbone interact. energy: -1.551 local terms energy: -710.750130 where: bonds (distance) C4'-P energy: -116.233 bonds (distance) P-C4' energy: -133.543 flat angles C4'-P-C4' energy: -155.396 flat angles P-C4'-P energy: -91.491 tors. eta vs tors. theta energy: -214.086 Dist. restrs. and SS energy: 12.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -2476.737994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.737994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.639747 (E_RNA) where: Base-Base interactions energy: -1802.583 where: short stacking energy: -739.979 Base-Backbone interact. energy: -2.160 local terms energy: -675.897375 where: bonds (distance) C4'-P energy: -118.778 bonds (distance) P-C4' energy: -108.915 flat angles C4'-P-C4' energy: -144.372 flat angles P-C4'-P energy: -78.059 tors. eta vs tors. theta energy: -225.773 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -2425.432087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.432087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.532664 (E_RNA) where: Base-Base interactions energy: -1743.150 where: short stacking energy: -718.283 Base-Backbone interact. energy: -2.884 local terms energy: -683.499210 where: bonds (distance) C4'-P energy: -111.489 bonds (distance) P-C4' energy: -121.775 flat angles C4'-P-C4' energy: -142.753 flat angles P-C4'-P energy: -99.056 tors. eta vs tors. theta energy: -208.426 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -2278.223908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.223908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.205977 (E_RNA) where: Base-Base interactions energy: -1625.678 where: short stacking energy: -668.931 Base-Backbone interact. energy: -1.441 local terms energy: -666.086896 where: bonds (distance) C4'-P energy: -125.085 bonds (distance) P-C4' energy: -121.933 flat angles C4'-P-C4' energy: -146.651 flat angles P-C4'-P energy: -74.183 tors. eta vs tors. theta energy: -198.236 Dist. restrs. and SS energy: 14.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -2194.083898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.083898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.896685 (E_RNA) where: Base-Base interactions energy: -1583.786 where: short stacking energy: -646.324 Base-Backbone interact. energy: -1.837 local terms energy: -618.273848 where: bonds (distance) C4'-P energy: -110.952 bonds (distance) P-C4' energy: -88.169 flat angles C4'-P-C4' energy: -142.482 flat angles P-C4'-P energy: -78.160 tors. eta vs tors. theta energy: -198.510 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -2169.755358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.755358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.370003 (E_RNA) where: Base-Base interactions energy: -1557.306 where: short stacking energy: -642.884 Base-Backbone interact. energy: -2.101 local terms energy: -618.962865 where: bonds (distance) C4'-P energy: -89.291 bonds (distance) P-C4' energy: -121.448 flat angles C4'-P-C4' energy: -148.137 flat angles P-C4'-P energy: -71.214 tors. eta vs tors. theta energy: -188.874 Dist. restrs. and SS energy: 8.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2771.320291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.320291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.860661 (E_RNA) where: Base-Base interactions energy: -1980.918 where: short stacking energy: -832.920 Base-Backbone interact. energy: -2.932 local terms energy: -790.011062 where: bonds (distance) C4'-P energy: -137.762 bonds (distance) P-C4' energy: -133.274 flat angles C4'-P-C4' energy: -163.258 flat angles P-C4'-P energy: -114.866 tors. eta vs tors. theta energy: -240.851 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2769.176801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.176801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.324242 (E_RNA) where: Base-Base interactions energy: -1986.933 where: short stacking energy: -821.618 Base-Backbone interact. energy: -2.835 local terms energy: -782.555653 where: bonds (distance) C4'-P energy: -124.367 bonds (distance) P-C4' energy: -137.760 flat angles C4'-P-C4' energy: -167.501 flat angles P-C4'-P energy: -110.643 tors. eta vs tors. theta energy: -242.285 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: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2701.537619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.537619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.191307 (E_RNA) where: Base-Base interactions energy: -1951.965 where: short stacking energy: -821.229 Base-Backbone interact. energy: -2.675 local terms energy: -750.551238 where: bonds (distance) C4'-P energy: -121.732 bonds (distance) P-C4' energy: -131.693 flat angles C4'-P-C4' energy: -161.376 flat angles P-C4'-P energy: -103.581 tors. eta vs tors. theta energy: -232.169 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2613.878646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.878646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.541650 (E_RNA) where: Base-Base interactions energy: -1879.529 where: short stacking energy: -784.297 Base-Backbone interact. energy: -0.253 local terms energy: -736.759680 where: bonds (distance) C4'-P energy: -141.913 bonds (distance) P-C4' energy: -123.202 flat angles C4'-P-C4' energy: -156.891 flat angles P-C4'-P energy: -94.271 tors. eta vs tors. theta energy: -220.483 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2482.243074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.243074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.896417 (E_RNA) where: Base-Base interactions energy: -1806.096 where: short stacking energy: -745.544 Base-Backbone interact. energy: -0.652 local terms energy: -685.148725 where: bonds (distance) C4'-P energy: -106.044 bonds (distance) P-C4' energy: -117.711 flat angles C4'-P-C4' energy: -146.755 flat angles P-C4'-P energy: -96.232 tors. eta vs tors. theta energy: -218.407 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: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -2463.228010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.228010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.045155 (E_RNA) where: Base-Base interactions energy: -1790.069 where: short stacking energy: -752.681 Base-Backbone interact. energy: -2.859 local terms energy: -674.116880 where: bonds (distance) C4'-P energy: -119.085 bonds (distance) P-C4' energy: -123.233 flat angles C4'-P-C4' energy: -142.690 flat angles P-C4'-P energy: -79.963 tors. eta vs tors. theta energy: -209.146 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -2419.729333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.729333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.131962 (E_RNA) where: Base-Base interactions energy: -1738.909 where: short stacking energy: -726.237 Base-Backbone interact. energy: -1.467 local terms energy: -685.755215 where: bonds (distance) C4'-P energy: -119.923 bonds (distance) P-C4' energy: -118.210 flat angles C4'-P-C4' energy: -139.185 flat angles P-C4'-P energy: -84.338 tors. eta vs tors. theta energy: -224.100 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -2269.023082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.023082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.548258 (E_RNA) where: Base-Base interactions energy: -1625.685 where: short stacking energy: -680.771 Base-Backbone interact. energy: -4.153 local terms energy: -645.710438 where: bonds (distance) C4'-P energy: -111.708 bonds (distance) P-C4' energy: -127.396 flat angles C4'-P-C4' energy: -134.040 flat angles P-C4'-P energy: -76.887 tors. eta vs tors. theta energy: -195.680 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: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -2192.531722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.531722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.905782 (E_RNA) where: Base-Base interactions energy: -1568.820 where: short stacking energy: -645.509 Base-Backbone interact. energy: -1.264 local terms energy: -632.821951 where: bonds (distance) C4'-P energy: -114.088 bonds (distance) P-C4' energy: -108.085 flat angles C4'-P-C4' energy: -141.761 flat angles P-C4'-P energy: -74.845 tors. eta vs tors. theta energy: -194.042 Dist. restrs. and SS energy: 10.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -2115.091693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.091693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.934501 (E_RNA) where: Base-Base interactions energy: -1544.070 where: short stacking energy: -644.822 Base-Backbone interact. energy: -0.145 local terms energy: -579.719234 where: bonds (distance) C4'-P energy: -76.875 bonds (distance) P-C4' energy: -107.880 flat angles C4'-P-C4' energy: -129.196 flat angles P-C4'-P energy: -83.297 tors. eta vs tors. theta energy: -182.472 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2788.261618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.261618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.052136 (E_RNA) where: Base-Base interactions energy: -1970.925 where: short stacking energy: -843.412 Base-Backbone interact. energy: -1.352 local terms energy: -819.775411 where: bonds (distance) C4'-P energy: -149.362 bonds (distance) P-C4' energy: -140.510 flat angles C4'-P-C4' energy: -160.060 flat angles P-C4'-P energy: -122.831 tors. eta vs tors. theta energy: -247.012 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2754.548015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.548015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.583657 (E_RNA) where: Base-Base interactions energy: -1952.782 where: short stacking energy: -832.599 Base-Backbone interact. energy: -3.936 local terms energy: -799.866125 where: bonds (distance) C4'-P energy: -138.771 bonds (distance) P-C4' energy: -132.736 flat angles C4'-P-C4' energy: -169.487 flat angles P-C4'-P energy: -116.815 tors. eta vs tors. theta energy: -242.058 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2679.432655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.432655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.382057 (E_RNA) where: Base-Base interactions energy: -1912.189 where: short stacking energy: -798.466 Base-Backbone interact. energy: -3.203 local terms energy: -767.989648 where: bonds (distance) C4'-P energy: -123.164 bonds (distance) P-C4' energy: -130.564 flat angles C4'-P-C4' energy: -161.604 flat angles P-C4'-P energy: -110.520 tors. eta vs tors. theta energy: -242.138 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2613.740412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.740412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.183969 (E_RNA) where: Base-Base interactions energy: -1868.149 where: short stacking energy: -769.286 Base-Backbone interact. energy: -3.928 local terms energy: -746.106272 where: bonds (distance) C4'-P energy: -125.655 bonds (distance) P-C4' energy: -137.333 flat angles C4'-P-C4' energy: -162.543 flat angles P-C4'-P energy: -96.183 tors. eta vs tors. theta energy: -224.392 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2480.215180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.215180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.960202 (E_RNA) where: Base-Base interactions energy: -1817.125 where: short stacking energy: -768.029 Base-Backbone interact. energy: 0.247 local terms energy: -667.081608 where: bonds (distance) C4'-P energy: -96.688 bonds (distance) P-C4' energy: -101.585 flat angles C4'-P-C4' energy: -146.240 flat angles P-C4'-P energy: -107.947 tors. eta vs tors. theta energy: -214.622 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -2425.766280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.766280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.505026 (E_RNA) where: Base-Base interactions energy: -1760.906 where: short stacking energy: -719.398 Base-Backbone interact. energy: -3.378 local terms energy: -675.220766 where: bonds (distance) C4'-P energy: -102.271 bonds (distance) P-C4' energy: -119.745 flat angles C4'-P-C4' energy: -148.477 flat angles P-C4'-P energy: -87.211 tors. eta vs tors. theta energy: -217.518 Dist. restrs. and SS energy: 13.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -2410.051060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.051060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.610450 (E_RNA) where: Base-Base interactions energy: -1739.921 where: short stacking energy: -715.718 Base-Backbone interact. energy: -1.885 local terms energy: -674.804709 where: bonds (distance) C4'-P energy: -113.830 bonds (distance) P-C4' energy: -108.445 flat angles C4'-P-C4' energy: -154.676 flat angles P-C4'-P energy: -91.289 tors. eta vs tors. theta energy: -206.565 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -2245.180984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.180984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.789670 (E_RNA) where: Base-Base interactions energy: -1616.893 where: short stacking energy: -677.337 Base-Backbone interact. energy: -1.938 local terms energy: -637.958229 where: bonds (distance) C4'-P energy: -111.141 bonds (distance) P-C4' energy: -109.214 flat angles C4'-P-C4' energy: -136.184 flat angles P-C4'-P energy: -78.429 tors. eta vs tors. theta energy: -202.990 Dist. restrs. and SS energy: 11.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -2180.816221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.816221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.209563 (E_RNA) where: Base-Base interactions energy: -1579.740 where: short stacking energy: -631.902 Base-Backbone interact. energy: 3.468 local terms energy: -614.937787 where: bonds (distance) C4'-P energy: -101.495 bonds (distance) P-C4' energy: -124.440 flat angles C4'-P-C4' energy: -118.087 flat angles P-C4'-P energy: -82.225 tors. eta vs tors. theta energy: -188.691 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -2132.942969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.942969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.254995 (E_RNA) where: Base-Base interactions energy: -1518.123 where: short stacking energy: -597.505 Base-Backbone interact. energy: 4.368 local terms energy: -635.499888 where: bonds (distance) C4'-P energy: -118.213 bonds (distance) P-C4' energy: -123.926 flat angles C4'-P-C4' energy: -142.487 flat angles P-C4'-P energy: -67.020 tors. eta vs tors. theta energy: -183.855 Dist. restrs. and SS energy: 16.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2776.652984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.652984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.129099 (E_RNA) where: Base-Base interactions energy: -1964.890 where: short stacking energy: -823.319 Base-Backbone interact. energy: -0.638 local terms energy: -813.600614 where: bonds (distance) C4'-P energy: -131.004 bonds (distance) P-C4' energy: -155.081 flat angles C4'-P-C4' energy: -173.281 flat angles P-C4'-P energy: -110.662 tors. eta vs tors. theta energy: -243.573 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2757.408517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.408517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.044488 (E_RNA) where: Base-Base interactions energy: -1962.742 where: short stacking energy: -829.324 Base-Backbone interact. energy: -0.092 local terms energy: -797.210386 where: bonds (distance) C4'-P energy: -148.773 bonds (distance) P-C4' energy: -122.280 flat angles C4'-P-C4' energy: -166.224 flat angles P-C4'-P energy: -114.505 tors. eta vs tors. theta energy: -245.428 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2670.121707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.121707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.404091 (E_RNA) where: Base-Base interactions energy: -1897.498 where: short stacking energy: -793.166 Base-Backbone interact. energy: -2.367 local terms energy: -773.539460 where: bonds (distance) C4'-P energy: -117.096 bonds (distance) P-C4' energy: -138.428 flat angles C4'-P-C4' energy: -164.069 flat angles P-C4'-P energy: -119.188 tors. eta vs tors. theta energy: -234.758 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2593.420907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.420907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.692534 (E_RNA) where: Base-Base interactions energy: -1849.610 where: short stacking energy: -772.697 Base-Backbone interact. energy: -0.460 local terms energy: -747.621784 where: bonds (distance) C4'-P energy: -120.219 bonds (distance) P-C4' energy: -124.013 flat angles C4'-P-C4' energy: -160.655 flat angles P-C4'-P energy: -110.492 tors. eta vs tors. theta energy: -232.243 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2518.464834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.464834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.686273 (E_RNA) where: Base-Base interactions energy: -1794.904 where: short stacking energy: -719.927 Base-Backbone interact. energy: -3.757 local terms energy: -725.025197 where: bonds (distance) C4'-P energy: -148.872 bonds (distance) P-C4' energy: -117.719 flat angles C4'-P-C4' energy: -146.632 flat angles P-C4'-P energy: -101.594 tors. eta vs tors. theta energy: -210.208 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -2441.378392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.378392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.908872 (E_RNA) where: Base-Base interactions energy: -1780.092 where: short stacking energy: -729.839 Base-Backbone interact. energy: -4.093 local terms energy: -667.724102 where: bonds (distance) C4'-P energy: -115.812 bonds (distance) P-C4' energy: -123.219 flat angles C4'-P-C4' energy: -130.989 flat angles P-C4'-P energy: -91.716 tors. eta vs tors. theta energy: -205.989 Dist. restrs. and SS energy: 10.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -2464.752096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.752096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.910222 (E_RNA) where: Base-Base interactions energy: -1790.132 where: short stacking energy: -728.547 Base-Backbone interact. energy: -1.737 local terms energy: -678.041295 where: bonds (distance) C4'-P energy: -115.658 bonds (distance) P-C4' energy: -113.845 flat angles C4'-P-C4' energy: -145.827 flat angles P-C4'-P energy: -94.070 tors. eta vs tors. theta energy: -208.641 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -2258.407910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.407910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.724779 (E_RNA) where: Base-Base interactions energy: -1633.670 where: short stacking energy: -680.775 Base-Backbone interact. energy: 5.797 local terms energy: -642.851817 where: bonds (distance) C4'-P energy: -119.543 bonds (distance) P-C4' energy: -103.973 flat angles C4'-P-C4' energy: -147.683 flat angles P-C4'-P energy: -93.896 tors. eta vs tors. theta energy: -177.758 Dist. restrs. and SS energy: 12.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -2200.333137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.333137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.750819 (E_RNA) where: Base-Base interactions energy: -1596.235 where: short stacking energy: -649.520 Base-Backbone interact. energy: 2.486 local terms energy: -616.001427 where: bonds (distance) C4'-P energy: -106.771 bonds (distance) P-C4' energy: -133.401 flat angles C4'-P-C4' energy: -133.270 flat angles P-C4'-P energy: -74.003 tors. eta vs tors. theta energy: -168.556 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: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -2103.794364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.794364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.704099 (E_RNA) where: Base-Base interactions energy: -1500.522 where: short stacking energy: -626.211 Base-Backbone interact. energy: 0.415 local terms energy: -612.596680 where: bonds (distance) C4'-P energy: -99.352 bonds (distance) P-C4' energy: -102.968 flat angles C4'-P-C4' energy: -136.450 flat angles P-C4'-P energy: -84.775 tors. eta vs tors. theta energy: -189.052 Dist. restrs. and SS energy: 8.910 (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: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2785.242660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.242660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.391357 (E_RNA) where: Base-Base interactions energy: -1959.627 where: short stacking energy: -815.140 Base-Backbone interact. energy: -2.228 local terms energy: -826.536375 where: bonds (distance) C4'-P energy: -144.398 bonds (distance) P-C4' energy: -149.523 flat angles C4'-P-C4' energy: -171.765 flat angles P-C4'-P energy: -117.386 tors. eta vs tors. theta energy: -243.464 Dist. restrs. and SS energy: 3.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2718.052798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.052798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.769140 (E_RNA) where: Base-Base interactions energy: -1932.278 where: short stacking energy: -809.169 Base-Backbone interact. energy: -3.293 local terms energy: -786.197524 where: bonds (distance) C4'-P energy: -132.129 bonds (distance) P-C4' energy: -137.660 flat angles C4'-P-C4' energy: -168.852 flat angles P-C4'-P energy: -103.180 tors. eta vs tors. theta energy: -244.378 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2642.064715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.064715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.243500 (E_RNA) where: Base-Base interactions energy: -1882.884 where: short stacking energy: -799.117 Base-Backbone interact. energy: -1.946 local terms energy: -760.412944 where: bonds (distance) C4'-P energy: -124.008 bonds (distance) P-C4' energy: -141.714 flat angles C4'-P-C4' energy: -159.816 flat angles P-C4'-P energy: -103.042 tors. eta vs tors. theta energy: -231.834 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2619.035682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.035682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.067415 (E_RNA) where: Base-Base interactions energy: -1876.127 where: short stacking energy: -784.386 Base-Backbone interact. energy: -0.990 local terms energy: -745.950721 where: bonds (distance) C4'-P energy: -128.156 bonds (distance) P-C4' energy: -127.857 flat angles C4'-P-C4' energy: -158.071 flat angles P-C4'-P energy: -98.840 tors. eta vs tors. theta energy: -233.027 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2520.934494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.934494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.141720 (E_RNA) where: Base-Base interactions energy: -1822.183 where: short stacking energy: -739.251 Base-Backbone interact. energy: -2.442 local terms energy: -700.516562 where: bonds (distance) C4'-P energy: -114.896 bonds (distance) P-C4' energy: -119.244 flat angles C4'-P-C4' energy: -154.848 flat angles P-C4'-P energy: -101.831 tors. eta vs tors. theta energy: -209.698 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -2466.082010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.082010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.391706 (E_RNA) where: Base-Base interactions energy: -1770.281 where: short stacking energy: -742.589 Base-Backbone interact. energy: -4.291 local terms energy: -700.819736 where: bonds (distance) C4'-P energy: -117.506 bonds (distance) P-C4' energy: -118.058 flat angles C4'-P-C4' energy: -147.019 flat angles P-C4'-P energy: -94.065 tors. eta vs tors. theta energy: -224.171 Dist. restrs. and SS energy: 9.310 (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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -2351.118368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.118368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.493113 (E_RNA) where: Base-Base interactions energy: -1710.845 where: short stacking energy: -684.768 Base-Backbone interact. energy: -3.699 local terms energy: -642.949032 where: bonds (distance) C4'-P energy: -122.734 bonds (distance) P-C4' energy: -110.594 flat angles C4'-P-C4' energy: -136.176 flat angles P-C4'-P energy: -82.437 tors. eta vs tors. theta energy: -191.008 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -2295.040933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.040933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.888183 (E_RNA) where: Base-Base interactions energy: -1688.267 where: short stacking energy: -704.935 Base-Backbone interact. energy: -1.964 local terms energy: -613.657649 where: bonds (distance) C4'-P energy: -104.301 bonds (distance) P-C4' energy: -94.400 flat angles C4'-P-C4' energy: -132.826 flat angles P-C4'-P energy: -87.525 tors. eta vs tors. theta energy: -194.605 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -2152.586047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.586047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.636328 (E_RNA) where: Base-Base interactions energy: -1531.459 where: short stacking energy: -640.163 Base-Backbone interact. energy: 7.439 local terms energy: -636.616701 where: bonds (distance) C4'-P energy: -113.152 bonds (distance) P-C4' energy: -120.828 flat angles C4'-P-C4' energy: -131.365 flat angles P-C4'-P energy: -81.270 tors. eta vs tors. theta energy: -190.002 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -2120.699793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.699793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.184506 (E_RNA) where: Base-Base interactions energy: -1535.933 where: short stacking energy: -616.174 Base-Backbone interact. energy: 0.095 local terms energy: -599.346585 where: bonds (distance) C4'-P energy: -118.817 bonds (distance) P-C4' energy: -124.257 flat angles C4'-P-C4' energy: -125.315 flat angles P-C4'-P energy: -71.396 tors. eta vs tors. theta energy: -159.561 Dist. restrs. and SS energy: 14.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2777.070096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.070096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.843394 (E_RNA) where: Base-Base interactions energy: -1963.670 where: short stacking energy: -815.632 Base-Backbone interact. energy: -1.493 local terms energy: -815.680214 where: bonds (distance) C4'-P energy: -147.899 bonds (distance) P-C4' energy: -146.277 flat angles C4'-P-C4' energy: -167.261 flat angles P-C4'-P energy: -110.573 tors. eta vs tors. theta energy: -243.671 Dist. restrs. and SS energy: 3.773 (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: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2735.579967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.579967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.696556 (E_RNA) where: Base-Base interactions energy: -1936.179 where: short stacking energy: -807.885 Base-Backbone interact. energy: -3.010 local terms energy: -800.507273 where: bonds (distance) C4'-P energy: -135.424 bonds (distance) P-C4' energy: -155.357 flat angles C4'-P-C4' energy: -158.232 flat angles P-C4'-P energy: -110.538 tors. eta vs tors. theta energy: -240.956 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2679.149426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.149426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.986380 (E_RNA) where: Base-Base interactions energy: -1908.047 where: short stacking energy: -781.125 Base-Backbone interact. energy: -3.525 local terms energy: -771.415010 where: bonds (distance) C4'-P energy: -135.297 bonds (distance) P-C4' energy: -129.793 flat angles C4'-P-C4' energy: -161.174 flat angles P-C4'-P energy: -101.125 tors. eta vs tors. theta energy: -244.026 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2628.334457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.334457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.097205 (E_RNA) where: Base-Base interactions energy: -1889.054 where: short stacking energy: -790.636 Base-Backbone interact. energy: 2.401 local terms energy: -746.444107 where: bonds (distance) C4'-P energy: -132.414 bonds (distance) P-C4' energy: -126.846 flat angles C4'-P-C4' energy: -158.705 flat angles P-C4'-P energy: -94.531 tors. eta vs tors. theta energy: -233.948 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2522.689264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.689264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.445221 (E_RNA) where: Base-Base interactions energy: -1825.351 where: short stacking energy: -747.820 Base-Backbone interact. energy: -2.152 local terms energy: -700.941393 where: bonds (distance) C4'-P energy: -120.994 bonds (distance) P-C4' energy: -109.797 flat angles C4'-P-C4' energy: -154.469 flat angles P-C4'-P energy: -103.753 tors. eta vs tors. theta energy: -211.929 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -2450.793047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.793047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.375360 (E_RNA) where: Base-Base interactions energy: -1783.765 where: short stacking energy: -750.045 Base-Backbone interact. energy: -1.974 local terms energy: -674.636565 where: bonds (distance) C4'-P energy: -115.299 bonds (distance) P-C4' energy: -115.291 flat angles C4'-P-C4' energy: -145.354 flat angles P-C4'-P energy: -91.622 tors. eta vs tors. theta energy: -207.070 Dist. restrs. and SS energy: 9.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -2363.211140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.211140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.091350 (E_RNA) where: Base-Base interactions energy: -1725.841 where: short stacking energy: -700.886 Base-Backbone interact. energy: -1.915 local terms energy: -643.334873 where: bonds (distance) C4'-P energy: -121.041 bonds (distance) P-C4' energy: -117.743 flat angles C4'-P-C4' energy: -128.592 flat angles P-C4'-P energy: -84.400 tors. eta vs tors. theta energy: -191.560 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: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -2215.053083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.053083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.199389 (E_RNA) where: Base-Base interactions energy: -1594.766 where: short stacking energy: -657.284 Base-Backbone interact. energy: 0.494 local terms energy: -630.927554 where: bonds (distance) C4'-P energy: -122.328 bonds (distance) P-C4' energy: -127.383 flat angles C4'-P-C4' energy: -122.861 flat angles P-C4'-P energy: -75.248 tors. eta vs tors. theta energy: -183.108 Dist. restrs. and SS energy: 10.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -2187.912860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.912860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.661034 (E_RNA) where: Base-Base interactions energy: -1542.627 where: short stacking energy: -629.912 Base-Backbone interact. energy: -2.858 local terms energy: -653.176536 where: bonds (distance) C4'-P energy: -116.833 bonds (distance) P-C4' energy: -131.929 flat angles C4'-P-C4' energy: -144.480 flat angles P-C4'-P energy: -84.153 tors. eta vs tors. theta energy: -175.781 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: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -2111.164948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.164948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.868289 (E_RNA) where: Base-Base interactions energy: -1537.013 where: short stacking energy: -617.368 Base-Backbone interact. energy: -0.976 local terms energy: -587.879963 where: bonds (distance) C4'-P energy: -97.524 bonds (distance) P-C4' energy: -110.827 flat angles C4'-P-C4' energy: -129.566 flat angles P-C4'-P energy: -78.131 tors. eta vs tors. theta energy: -171.833 Dist. restrs. and SS energy: 14.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2792.818662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.818662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.206714 (E_RNA) where: Base-Base interactions energy: -1991.279 where: short stacking energy: -826.994 Base-Backbone interact. energy: -1.127 local terms energy: -805.800658 where: bonds (distance) C4'-P energy: -144.464 bonds (distance) P-C4' energy: -134.680 flat angles C4'-P-C4' energy: -175.298 flat angles P-C4'-P energy: -107.145 tors. eta vs tors. theta energy: -244.213 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2721.643780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.643780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.555393 (E_RNA) where: Base-Base interactions energy: -1916.502 where: short stacking energy: -799.719 Base-Backbone interact. energy: -2.849 local terms energy: -806.204321 where: bonds (distance) C4'-P energy: -143.578 bonds (distance) P-C4' energy: -147.102 flat angles C4'-P-C4' energy: -166.443 flat angles P-C4'-P energy: -119.262 tors. eta vs tors. theta energy: -229.819 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2679.621337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.621337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.233663 (E_RNA) where: Base-Base interactions energy: -1919.122 where: short stacking energy: -801.385 Base-Backbone interact. energy: -0.562 local terms energy: -762.549450 where: bonds (distance) C4'-P energy: -117.300 bonds (distance) P-C4' energy: -131.776 flat angles C4'-P-C4' energy: -167.045 flat angles P-C4'-P energy: -117.028 tors. eta vs tors. theta energy: -229.400 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2600.343385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.343385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.629293 (E_RNA) where: Base-Base interactions energy: -1882.030 where: short stacking energy: -793.241 Base-Backbone interact. energy: -2.349 local terms energy: -719.249950 where: bonds (distance) C4'-P energy: -112.020 bonds (distance) P-C4' energy: -125.804 flat angles C4'-P-C4' energy: -148.973 flat angles P-C4'-P energy: -96.436 tors. eta vs tors. theta energy: -236.016 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2498.481886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.481886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.372498 (E_RNA) where: Base-Base interactions energy: -1812.108 where: short stacking energy: -744.445 Base-Backbone interact. energy: 1.914 local terms energy: -695.177925 where: bonds (distance) C4'-P energy: -124.342 bonds (distance) P-C4' energy: -111.767 flat angles C4'-P-C4' energy: -151.987 flat angles P-C4'-P energy: -91.163 tors. eta vs tors. theta energy: -215.920 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -2498.392473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.392473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.343342 (E_RNA) where: Base-Base interactions energy: -1776.564 where: short stacking energy: -734.895 Base-Backbone interact. energy: -3.043 local terms energy: -726.736739 where: bonds (distance) C4'-P energy: -125.652 bonds (distance) P-C4' energy: -118.306 flat angles C4'-P-C4' energy: -160.695 flat angles P-C4'-P energy: -96.525 tors. eta vs tors. theta energy: -225.559 Dist. restrs. and SS energy: 7.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -2395.675916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.675916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.355609 (E_RNA) where: Base-Base interactions energy: -1735.575 where: short stacking energy: -706.881 Base-Backbone interact. energy: -0.918 local terms energy: -665.862171 where: bonds (distance) C4'-P energy: -110.942 bonds (distance) P-C4' energy: -111.427 flat angles C4'-P-C4' energy: -146.615 flat angles P-C4'-P energy: -93.894 tors. eta vs tors. theta energy: -202.984 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: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -2280.660702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.660702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.664674 (E_RNA) where: Base-Base interactions energy: -1649.484 where: short stacking energy: -674.140 Base-Backbone interact. energy: -2.487 local terms energy: -641.692968 where: bonds (distance) C4'-P energy: -111.737 bonds (distance) P-C4' energy: -118.983 flat angles C4'-P-C4' energy: -131.279 flat angles P-C4'-P energy: -85.986 tors. eta vs tors. theta energy: -193.708 Dist. restrs. and SS energy: 13.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -2190.722156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.722156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.833381 (E_RNA) where: Base-Base interactions energy: -1609.898 where: short stacking energy: -644.724 Base-Backbone interact. energy: 0.490 local terms energy: -596.425535 where: bonds (distance) C4'-P energy: -101.908 bonds (distance) P-C4' energy: -107.292 flat angles C4'-P-C4' energy: -127.161 flat angles P-C4'-P energy: -83.931 tors. eta vs tors. theta energy: -176.133 Dist. restrs. and SS energy: 15.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -2121.504057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.504057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.424731 (E_RNA) where: Base-Base interactions energy: -1535.434 where: short stacking energy: -639.665 Base-Backbone interact. energy: 1.771 local terms energy: -597.761378 where: bonds (distance) C4'-P energy: -105.859 bonds (distance) P-C4' energy: -108.474 flat angles C4'-P-C4' energy: -129.048 flat angles P-C4'-P energy: -86.185 tors. eta vs tors. theta energy: -168.195 Dist. restrs. and SS energy: 9.921 (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: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2772.343372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.343372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.635507 (E_RNA) where: Base-Base interactions energy: -1985.298 where: short stacking energy: -814.220 Base-Backbone interact. energy: -3.232 local terms energy: -788.106141 where: bonds (distance) C4'-P energy: -126.409 bonds (distance) P-C4' energy: -150.920 flat angles C4'-P-C4' energy: -162.458 flat angles P-C4'-P energy: -111.874 tors. eta vs tors. theta energy: -236.445 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: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2724.703968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.703968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.099124 (E_RNA) where: Base-Base interactions energy: -1963.733 where: short stacking energy: -795.520 Base-Backbone interact. energy: -2.231 local terms energy: -762.135899 where: bonds (distance) C4'-P energy: -138.729 bonds (distance) P-C4' energy: -132.867 flat angles C4'-P-C4' energy: -158.218 flat angles P-C4'-P energy: -105.090 tors. eta vs tors. theta energy: -227.231 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2664.025176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.025176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.741818 (E_RNA) where: Base-Base interactions energy: -1904.483 where: short stacking energy: -806.211 Base-Backbone interact. energy: -0.998 local terms energy: -763.260804 where: bonds (distance) C4'-P energy: -128.619 bonds (distance) P-C4' energy: -131.778 flat angles C4'-P-C4' energy: -154.639 flat angles P-C4'-P energy: -103.723 tors. eta vs tors. theta energy: -244.502 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2608.372010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.372010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.425272 (E_RNA) where: Base-Base interactions energy: -1865.539 where: short stacking energy: -759.786 Base-Backbone interact. energy: -2.307 local terms energy: -743.578774 where: bonds (distance) C4'-P energy: -124.019 bonds (distance) P-C4' energy: -129.085 flat angles C4'-P-C4' energy: -155.550 flat angles P-C4'-P energy: -100.968 tors. eta vs tors. theta energy: -233.957 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2529.111326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.111326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.897492 (E_RNA) where: Base-Base interactions energy: -1808.801 where: short stacking energy: -750.426 Base-Backbone interact. energy: 1.893 local terms energy: -725.989620 where: bonds (distance) C4'-P energy: -126.455 bonds (distance) P-C4' energy: -114.056 flat angles C4'-P-C4' energy: -158.228 flat angles P-C4'-P energy: -108.297 tors. eta vs tors. theta energy: -218.954 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -2486.101327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.101327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.439384 (E_RNA) where: Base-Base interactions energy: -1799.606 where: short stacking energy: -771.426 Base-Backbone interact. energy: -0.762 local terms energy: -696.071323 where: bonds (distance) C4'-P energy: -95.072 bonds (distance) P-C4' energy: -117.853 flat angles C4'-P-C4' energy: -161.031 flat angles P-C4'-P energy: -102.289 tors. eta vs tors. theta energy: -219.827 Dist. restrs. and SS energy: 10.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -2376.700971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.700971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.147436 (E_RNA) where: Base-Base interactions energy: -1717.933 where: short stacking energy: -703.720 Base-Backbone interact. energy: -0.182 local terms energy: -666.033052 where: bonds (distance) C4'-P energy: -112.102 bonds (distance) P-C4' energy: -118.719 flat angles C4'-P-C4' energy: -133.338 flat angles P-C4'-P energy: -101.112 tors. eta vs tors. theta energy: -200.762 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -2276.493531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.493531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.695031 (E_RNA) where: Base-Base interactions energy: -1646.106 where: short stacking energy: -667.341 Base-Backbone interact. energy: -0.874 local terms energy: -641.714801 where: bonds (distance) C4'-P energy: -124.289 bonds (distance) P-C4' energy: -118.537 flat angles C4'-P-C4' energy: -137.492 flat angles P-C4'-P energy: -81.616 tors. eta vs tors. theta energy: -179.780 Dist. restrs. and SS energy: 12.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -2224.582392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.582392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.657672 (E_RNA) where: Base-Base interactions energy: -1601.731 where: short stacking energy: -681.112 Base-Backbone interact. energy: -3.396 local terms energy: -638.531406 where: bonds (distance) C4'-P energy: -105.742 bonds (distance) P-C4' energy: -107.106 flat angles C4'-P-C4' energy: -136.612 flat angles P-C4'-P energy: -89.875 tors. eta vs tors. theta energy: -199.196 Dist. restrs. and SS energy: 19.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -2150.037004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.037004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.855267 (E_RNA) where: Base-Base interactions energy: -1561.758 where: short stacking energy: -647.991 Base-Backbone interact. energy: 1.315 local terms energy: -602.411895 where: bonds (distance) C4'-P energy: -104.601 bonds (distance) P-C4' energy: -105.950 flat angles C4'-P-C4' energy: -136.899 flat angles P-C4'-P energy: -73.992 tors. eta vs tors. theta energy: -180.970 Dist. restrs. and SS energy: 12.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2796.761258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.761258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.729842 (E_RNA) where: Base-Base interactions energy: -2001.886 where: short stacking energy: -821.610 Base-Backbone interact. energy: -3.718 local terms energy: -794.125802 where: bonds (distance) C4'-P energy: -136.533 bonds (distance) P-C4' energy: -125.072 flat angles C4'-P-C4' energy: -171.441 flat angles P-C4'-P energy: -122.545 tors. eta vs tors. theta energy: -238.535 Dist. restrs. and SS energy: 2.969 (S_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: 360 Temperature: 0.950000 Total energy: -2744.325923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.325923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.689086 (E_RNA) where: Base-Base interactions energy: -1975.997 where: short stacking energy: -814.787 Base-Backbone interact. energy: -2.079 local terms energy: -769.613469 where: bonds (distance) C4'-P energy: -148.458 bonds (distance) P-C4' energy: -117.416 flat angles C4'-P-C4' energy: -163.543 flat angles P-C4'-P energy: -107.762 tors. eta vs tors. theta energy: -232.433 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2678.402509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.402509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.702536 (E_RNA) where: Base-Base interactions energy: -1907.635 where: short stacking energy: -813.300 Base-Backbone interact. energy: -0.104 local terms energy: -772.963441 where: bonds (distance) C4'-P energy: -140.235 bonds (distance) P-C4' energy: -138.385 flat angles C4'-P-C4' energy: -163.973 flat angles P-C4'-P energy: -99.435 tors. eta vs tors. theta energy: -230.934 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2618.571996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.571996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.649569 (E_RNA) where: Base-Base interactions energy: -1895.455 where: short stacking energy: -790.621 Base-Backbone interact. energy: 1.410 local terms energy: -728.604828 where: bonds (distance) C4'-P energy: -119.222 bonds (distance) P-C4' energy: -132.729 flat angles C4'-P-C4' energy: -151.687 flat angles P-C4'-P energy: -94.249 tors. eta vs tors. theta energy: -230.717 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2518.547829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.547829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.057351 (E_RNA) where: Base-Base interactions energy: -1780.471 where: short stacking energy: -736.232 Base-Backbone interact. energy: -2.825 local terms energy: -741.760960 where: bonds (distance) C4'-P energy: -122.473 bonds (distance) P-C4' energy: -139.176 flat angles C4'-P-C4' energy: -156.936 flat angles P-C4'-P energy: -96.829 tors. eta vs tors. theta energy: -226.347 Dist. restrs. and SS energy: 6.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -2447.367135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.367135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.459526 (E_RNA) where: Base-Base interactions energy: -1764.123 where: short stacking energy: -736.969 Base-Backbone interact. energy: -2.021 local terms energy: -689.315744 where: bonds (distance) C4'-P energy: -99.606 bonds (distance) P-C4' energy: -127.131 flat angles C4'-P-C4' energy: -148.051 flat angles P-C4'-P energy: -98.901 tors. eta vs tors. theta energy: -215.627 Dist. restrs. and SS energy: 8.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -2410.808400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.808400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.773377 (E_RNA) where: Base-Base interactions energy: -1742.185 where: short stacking energy: -722.111 Base-Backbone interact. energy: 0.364 local terms energy: -674.952632 where: bonds (distance) C4'-P energy: -119.189 bonds (distance) P-C4' energy: -134.384 flat angles C4'-P-C4' energy: -140.521 flat angles P-C4'-P energy: -68.520 tors. eta vs tors. theta energy: -212.339 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -2283.411560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.411560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.238418 (E_RNA) where: Base-Base interactions energy: -1636.974 where: short stacking energy: -695.908 Base-Backbone interact. energy: -2.039 local terms energy: -654.225736 where: bonds (distance) C4'-P energy: -101.075 bonds (distance) P-C4' energy: -112.342 flat angles C4'-P-C4' energy: -152.091 flat angles P-C4'-P energy: -94.399 tors. eta vs tors. theta energy: -194.318 Dist. restrs. and SS energy: 9.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -2198.039124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.039124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.539836 (E_RNA) where: Base-Base interactions energy: -1586.331 where: short stacking energy: -635.236 Base-Backbone interact. energy: 3.651 local terms energy: -627.860397 where: bonds (distance) C4'-P energy: -90.119 bonds (distance) P-C4' energy: -111.146 flat angles C4'-P-C4' energy: -143.791 flat angles P-C4'-P energy: -87.634 tors. eta vs tors. theta energy: -195.170 Dist. restrs. and SS energy: 12.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -2164.111221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.111221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.920056 (E_RNA) where: Base-Base interactions energy: -1554.075 where: short stacking energy: -646.103 Base-Backbone interact. energy: -3.706 local terms energy: -617.139505 where: bonds (distance) C4'-P energy: -94.285 bonds (distance) P-C4' energy: -108.452 flat angles C4'-P-C4' energy: -149.201 flat angles P-C4'-P energy: -76.920 tors. eta vs tors. theta energy: -188.281 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: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2776.963141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.963141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.937484 (E_RNA) where: Base-Base interactions energy: -1965.355 where: short stacking energy: -828.996 Base-Backbone interact. energy: -4.079 local terms energy: -810.504186 where: bonds (distance) C4'-P energy: -149.316 bonds (distance) P-C4' energy: -143.746 flat angles C4'-P-C4' energy: -166.918 flat angles P-C4'-P energy: -106.393 tors. eta vs tors. theta energy: -244.131 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2764.915465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.915465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.885111 (E_RNA) where: Base-Base interactions energy: -1956.319 where: short stacking energy: -834.099 Base-Backbone interact. energy: -3.764 local terms energy: -806.801775 where: bonds (distance) C4'-P energy: -137.034 bonds (distance) P-C4' energy: -149.379 flat angles C4'-P-C4' energy: -154.768 flat angles P-C4'-P energy: -113.208 tors. eta vs tors. theta energy: -252.414 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2700.676189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.676189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.012864 (E_RNA) where: Base-Base interactions energy: -1942.601 where: short stacking energy: -818.898 Base-Backbone interact. energy: -2.732 local terms energy: -759.679558 where: bonds (distance) C4'-P energy: -123.772 bonds (distance) P-C4' energy: -134.722 flat angles C4'-P-C4' energy: -169.773 flat angles P-C4'-P energy: -103.274 tors. eta vs tors. theta energy: -228.139 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2581.198538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.198538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.544425 (E_RNA) where: Base-Base interactions energy: -1859.881 where: short stacking energy: -777.317 Base-Backbone interact. energy: -2.988 local terms energy: -721.674655 where: bonds (distance) C4'-P energy: -138.114 bonds (distance) P-C4' energy: -107.778 flat angles C4'-P-C4' energy: -148.419 flat angles P-C4'-P energy: -105.371 tors. eta vs tors. theta energy: -221.993 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2558.857264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.857264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.912288 (E_RNA) where: Base-Base interactions energy: -1823.088 where: short stacking energy: -755.454 Base-Backbone interact. energy: 3.429 local terms energy: -742.252401 where: bonds (distance) C4'-P energy: -130.798 bonds (distance) P-C4' energy: -135.621 flat angles C4'-P-C4' energy: -147.231 flat angles P-C4'-P energy: -97.727 tors. eta vs tors. theta energy: -230.874 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -2484.756557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.756557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.759930 (E_RNA) where: Base-Base interactions energy: -1807.008 where: short stacking energy: -749.257 Base-Backbone interact. energy: 2.066 local terms energy: -685.818144 where: bonds (distance) C4'-P energy: -112.202 bonds (distance) P-C4' energy: -114.866 flat angles C4'-P-C4' energy: -143.886 flat angles P-C4'-P energy: -92.219 tors. eta vs tors. theta energy: -222.645 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -2400.690491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.690491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.055555 (E_RNA) where: Base-Base interactions energy: -1729.691 where: short stacking energy: -729.738 Base-Backbone interact. energy: 0.448 local terms energy: -680.812072 where: bonds (distance) C4'-P energy: -106.123 bonds (distance) P-C4' energy: -107.109 flat angles C4'-P-C4' energy: -158.290 flat angles P-C4'-P energy: -94.247 tors. eta vs tors. theta energy: -215.042 Dist. restrs. and SS energy: 9.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -2263.768397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.768397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.097735 (E_RNA) where: Base-Base interactions energy: -1602.151 where: short stacking energy: -683.774 Base-Backbone interact. energy: 2.667 local terms energy: -671.613754 where: bonds (distance) C4'-P energy: -112.200 bonds (distance) P-C4' energy: -110.296 flat angles C4'-P-C4' energy: -143.152 flat angles P-C4'-P energy: -103.674 tors. eta vs tors. theta energy: -202.290 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: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -2222.313770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.313770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.362217 (E_RNA) where: Base-Base interactions energy: -1622.575 where: short stacking energy: -654.228 Base-Backbone interact. energy: 3.601 local terms energy: -615.388427 where: bonds (distance) C4'-P energy: -103.431 bonds (distance) P-C4' energy: -98.102 flat angles C4'-P-C4' energy: -138.342 flat angles P-C4'-P energy: -82.687 tors. eta vs tors. theta energy: -192.827 Dist. restrs. and SS energy: 12.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -2173.763869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.763869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.608615 (E_RNA) where: Base-Base interactions energy: -1578.489 where: short stacking energy: -635.404 Base-Backbone interact. energy: 3.181 local terms energy: -604.301361 where: bonds (distance) C4'-P energy: -115.632 bonds (distance) P-C4' energy: -106.739 flat angles C4'-P-C4' energy: -138.183 flat angles P-C4'-P energy: -64.053 tors. eta vs tors. theta energy: -179.696 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2780.602677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.602677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.548623 (E_RNA) where: Base-Base interactions energy: -1986.602 where: short stacking energy: -851.837 Base-Backbone interact. energy: -2.329 local terms energy: -797.617273 where: bonds (distance) C4'-P energy: -133.275 bonds (distance) P-C4' energy: -143.314 flat angles C4'-P-C4' energy: -163.262 flat angles P-C4'-P energy: -110.919 tors. eta vs tors. theta energy: -246.848 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2755.723980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.723980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.215533 (E_RNA) where: Base-Base interactions energy: -1961.173 where: short stacking energy: -833.449 Base-Backbone interact. energy: -2.133 local terms energy: -794.909583 where: bonds (distance) C4'-P energy: -141.143 bonds (distance) P-C4' energy: -143.648 flat angles C4'-P-C4' energy: -164.909 flat angles P-C4'-P energy: -107.612 tors. eta vs tors. theta energy: -237.597 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2650.694965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.694965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.491921 (E_RNA) where: Base-Base interactions energy: -1905.960 where: short stacking energy: -792.576 Base-Backbone interact. energy: -1.316 local terms energy: -747.215801 where: bonds (distance) C4'-P energy: -118.748 bonds (distance) P-C4' energy: -129.538 flat angles C4'-P-C4' energy: -158.830 flat angles P-C4'-P energy: -109.376 tors. eta vs tors. theta energy: -230.724 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2642.854521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.854521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.326169 (E_RNA) where: Base-Base interactions energy: -1908.571 where: short stacking energy: -796.365 Base-Backbone interact. energy: 1.572 local terms energy: -743.326289 where: bonds (distance) C4'-P energy: -121.447 bonds (distance) P-C4' energy: -126.269 flat angles C4'-P-C4' energy: -157.345 flat angles P-C4'-P energy: -103.667 tors. eta vs tors. theta energy: -234.598 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -2533.893783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.893783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.053260 (E_RNA) where: Base-Base interactions energy: -1776.232 where: short stacking energy: -748.562 Base-Backbone interact. energy: -1.045 local terms energy: -761.775935 where: bonds (distance) C4'-P energy: -147.529 bonds (distance) P-C4' energy: -143.690 flat angles C4'-P-C4' energy: -152.221 flat angles P-C4'-P energy: -100.207 tors. eta vs tors. theta energy: -218.129 Dist. restrs. and SS energy: 5.159 (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: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -2477.310551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.310551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.487196 (E_RNA) where: Base-Base interactions energy: -1789.219 where: short stacking energy: -762.517 Base-Backbone interact. energy: -1.585 local terms energy: -691.682590 where: bonds (distance) C4'-P energy: -105.561 bonds (distance) P-C4' energy: -128.601 flat angles C4'-P-C4' energy: -149.773 flat angles P-C4'-P energy: -90.344 tors. eta vs tors. theta energy: -217.403 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -2410.549112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.549112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.604361 (E_RNA) where: Base-Base interactions energy: -1756.407 where: short stacking energy: -725.370 Base-Backbone interact. energy: 2.274 local terms energy: -665.471084 where: bonds (distance) C4'-P energy: -98.545 bonds (distance) P-C4' energy: -126.115 flat angles C4'-P-C4' energy: -152.687 flat angles P-C4'-P energy: -81.144 tors. eta vs tors. theta energy: -206.980 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -2270.840022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.840022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.868828 (E_RNA) where: Base-Base interactions energy: -1625.520 where: short stacking energy: -685.558 Base-Backbone interact. energy: -0.087 local terms energy: -652.261721 where: bonds (distance) C4'-P energy: -92.857 bonds (distance) P-C4' energy: -127.035 flat angles C4'-P-C4' energy: -146.411 flat angles P-C4'-P energy: -90.633 tors. eta vs tors. theta energy: -195.325 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -2210.661883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.661883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.825573 (E_RNA) where: Base-Base interactions energy: -1576.549 where: short stacking energy: -649.397 Base-Backbone interact. energy: 3.859 local terms energy: -654.135593 where: bonds (distance) C4'-P energy: -125.372 bonds (distance) P-C4' energy: -108.078 flat angles C4'-P-C4' energy: -144.568 flat angles P-C4'-P energy: -92.461 tors. eta vs tors. theta energy: -183.657 Dist. restrs. and SS energy: 16.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -2160.342973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.342973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.793518 (E_RNA) where: Base-Base interactions energy: -1585.103 where: short stacking energy: -651.681 Base-Backbone interact. energy: 1.579 local terms energy: -585.268858 where: bonds (distance) C4'-P energy: -112.488 bonds (distance) P-C4' energy: -85.982 flat angles C4'-P-C4' energy: -137.395 flat angles P-C4'-P energy: -68.732 tors. eta vs tors. theta energy: -180.671 Dist. restrs. and SS energy: 8.451 (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: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2770.827862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.827862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.049174 (E_RNA) where: Base-Base interactions energy: -1968.291 where: short stacking energy: -843.868 Base-Backbone interact. energy: -3.496 local terms energy: -802.261619 where: bonds (distance) C4'-P energy: -138.978 bonds (distance) P-C4' energy: -132.066 flat angles C4'-P-C4' energy: -166.903 flat angles P-C4'-P energy: -118.761 tors. eta vs tors. theta energy: -245.553 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2764.654862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.654862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.357212 (E_RNA) where: Base-Base interactions energy: -1984.922 where: short stacking energy: -831.651 Base-Backbone interact. energy: -0.948 local terms energy: -781.487080 where: bonds (distance) C4'-P energy: -124.686 bonds (distance) P-C4' energy: -139.541 flat angles C4'-P-C4' energy: -165.400 flat angles P-C4'-P energy: -108.738 tors. eta vs tors. theta energy: -243.122 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2666.342911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.342911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.242889 (E_RNA) where: Base-Base interactions energy: -1902.515 where: short stacking energy: -788.488 Base-Backbone interact. energy: -2.478 local terms energy: -764.250140 where: bonds (distance) C4'-P energy: -122.289 bonds (distance) P-C4' energy: -138.235 flat angles C4'-P-C4' energy: -158.766 flat angles P-C4'-P energy: -120.128 tors. eta vs tors. theta energy: -224.831 Dist. restrs. and SS energy: 2.900 (S_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: 363 Temperature: 1.050000 Total energy: -2595.164941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.164941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.567318 (E_RNA) where: Base-Base interactions energy: -1854.114 where: short stacking energy: -786.654 Base-Backbone interact. energy: -1.662 local terms energy: -743.791714 where: bonds (distance) C4'-P energy: -125.743 bonds (distance) P-C4' energy: -121.059 flat angles C4'-P-C4' energy: -162.085 flat angles P-C4'-P energy: -105.839 tors. eta vs tors. theta energy: -229.066 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -2571.244386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.244386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.443717 (E_RNA) where: Base-Base interactions energy: -1864.055 where: short stacking energy: -783.346 Base-Backbone interact. energy: 4.927 local terms energy: -715.315990 where: bonds (distance) C4'-P energy: -118.201 bonds (distance) P-C4' energy: -113.459 flat angles C4'-P-C4' energy: -154.857 flat angles P-C4'-P energy: -102.421 tors. eta vs tors. theta energy: -226.379 Dist. restrs. and SS energy: 3.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -2516.198303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.198303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.370395 (E_RNA) where: Base-Base interactions energy: -1799.509 where: short stacking energy: -734.402 Base-Backbone interact. energy: -2.528 local terms energy: -718.333482 where: bonds (distance) C4'-P energy: -116.766 bonds (distance) P-C4' energy: -136.293 flat angles C4'-P-C4' energy: -144.814 flat angles P-C4'-P energy: -104.671 tors. eta vs tors. theta energy: -215.790 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -2386.856407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.856407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.269909 (E_RNA) where: Base-Base interactions energy: -1713.532 where: short stacking energy: -696.714 Base-Backbone interact. energy: 1.561 local terms energy: -684.298525 where: bonds (distance) C4'-P energy: -120.959 bonds (distance) P-C4' energy: -125.808 flat angles C4'-P-C4' energy: -143.029 flat angles P-C4'-P energy: -92.956 tors. eta vs tors. theta energy: -201.547 Dist. restrs. and SS energy: 9.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -2299.674954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.674954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.816944 (E_RNA) where: Base-Base interactions energy: -1643.865 where: short stacking energy: -680.935 Base-Backbone interact. energy: -2.874 local terms energy: -661.078113 where: bonds (distance) C4'-P energy: -110.995 bonds (distance) P-C4' energy: -115.437 flat angles C4'-P-C4' energy: -143.560 flat angles P-C4'-P energy: -97.745 tors. eta vs tors. theta energy: -193.342 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -2189.518419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.518419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.487626 (E_RNA) where: Base-Base interactions energy: -1575.499 where: short stacking energy: -652.833 Base-Backbone interact. energy: -2.589 local terms energy: -619.399562 where: bonds (distance) C4'-P energy: -101.520 bonds (distance) P-C4' energy: -116.041 flat angles C4'-P-C4' energy: -127.257 flat angles P-C4'-P energy: -82.051 tors. eta vs tors. theta energy: -192.530 Dist. restrs. and SS energy: 7.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -2106.639524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.639524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.915664 (E_RNA) where: Base-Base interactions energy: -1525.307 where: short stacking energy: -620.399 Base-Backbone interact. energy: 3.725 local terms energy: -593.334050 where: bonds (distance) C4'-P energy: -112.896 bonds (distance) P-C4' energy: -111.669 flat angles C4'-P-C4' energy: -124.924 flat angles P-C4'-P energy: -69.277 tors. eta vs tors. theta energy: -174.567 Dist. restrs. and SS energy: 8.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2784.941288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.941288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.458052 (E_RNA) where: Base-Base interactions energy: -1968.231 where: short stacking energy: -817.758 Base-Backbone interact. energy: -0.448 local terms energy: -818.779338 where: bonds (distance) C4'-P energy: -152.904 bonds (distance) P-C4' energy: -143.566 flat angles C4'-P-C4' energy: -168.907 flat angles P-C4'-P energy: -117.919 tors. eta vs tors. theta energy: -235.483 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2747.202383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.202383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.302957 (E_RNA) where: Base-Base interactions energy: -1950.097 where: short stacking energy: -817.056 Base-Backbone interact. energy: -4.367 local terms energy: -795.838955 where: bonds (distance) C4'-P energy: -140.959 bonds (distance) P-C4' energy: -144.337 flat angles C4'-P-C4' energy: -165.942 flat angles P-C4'-P energy: -109.679 tors. eta vs tors. theta energy: -234.922 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2662.029488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.029488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.442988 (E_RNA) where: Base-Base interactions energy: -1888.837 where: short stacking energy: -795.185 Base-Backbone interact. energy: -3.045 local terms energy: -773.561151 where: bonds (distance) C4'-P energy: -133.358 bonds (distance) P-C4' energy: -118.926 flat angles C4'-P-C4' energy: -169.167 flat angles P-C4'-P energy: -122.500 tors. eta vs tors. theta energy: -229.611 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: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2619.827819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.827819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.408703 (E_RNA) where: Base-Base interactions energy: -1864.736 where: short stacking energy: -764.565 Base-Backbone interact. energy: -3.273 local terms energy: -756.399637 where: bonds (distance) C4'-P energy: -119.331 bonds (distance) P-C4' energy: -130.436 flat angles C4'-P-C4' energy: -163.728 flat angles P-C4'-P energy: -114.301 tors. eta vs tors. theta energy: -228.604 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -2566.180171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.180171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.401076 (E_RNA) where: Base-Base interactions energy: -1841.188 where: short stacking energy: -742.485 Base-Backbone interact. energy: -2.047 local terms energy: -731.166164 where: bonds (distance) C4'-P energy: -133.225 bonds (distance) P-C4' energy: -128.370 flat angles C4'-P-C4' energy: -146.553 flat angles P-C4'-P energy: -105.989 tors. eta vs tors. theta energy: -217.030 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -2452.526584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.526584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.601207 (E_RNA) where: Base-Base interactions energy: -1756.392 where: short stacking energy: -719.616 Base-Backbone interact. energy: -1.126 local terms energy: -699.083283 where: bonds (distance) C4'-P energy: -122.075 bonds (distance) P-C4' energy: -124.788 flat angles C4'-P-C4' energy: -151.154 flat angles P-C4'-P energy: -91.947 tors. eta vs tors. theta energy: -209.119 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -2429.832528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.832528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.426861 (E_RNA) where: Base-Base interactions energy: -1768.937 where: short stacking energy: -709.503 Base-Backbone interact. energy: -1.861 local terms energy: -668.628710 where: bonds (distance) C4'-P energy: -109.501 bonds (distance) P-C4' energy: -126.493 flat angles C4'-P-C4' energy: -138.674 flat angles P-C4'-P energy: -82.349 tors. eta vs tors. theta energy: -211.612 Dist. restrs. and SS energy: 9.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -2266.750967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.750967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.957760 (E_RNA) where: Base-Base interactions energy: -1666.360 where: short stacking energy: -671.496 Base-Backbone interact. energy: -0.556 local terms energy: -613.041596 where: bonds (distance) C4'-P energy: -87.454 bonds (distance) P-C4' energy: -119.905 flat angles C4'-P-C4' energy: -137.393 flat angles P-C4'-P energy: -80.052 tors. eta vs tors. theta energy: -188.238 Dist. restrs. and SS energy: 13.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -2311.755836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.755836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.008486 (E_RNA) where: Base-Base interactions energy: -1677.516 where: short stacking energy: -695.820 Base-Backbone interact. energy: -1.681 local terms energy: -635.811847 where: bonds (distance) C4'-P energy: -106.657 bonds (distance) P-C4' energy: -93.210 flat angles C4'-P-C4' energy: -148.524 flat angles P-C4'-P energy: -84.275 tors. eta vs tors. theta energy: -203.146 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -2144.023856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.023856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.943115 (E_RNA) where: Base-Base interactions energy: -1555.367 where: short stacking energy: -649.011 Base-Backbone interact. energy: -0.953 local terms energy: -599.623007 where: bonds (distance) C4'-P energy: -103.660 bonds (distance) P-C4' energy: -107.437 flat angles C4'-P-C4' energy: -118.447 flat angles P-C4'-P energy: -74.852 tors. eta vs tors. theta energy: -195.226 Dist. restrs. and SS energy: 11.919 (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: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2790.995925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.995925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.531445 (E_RNA) where: Base-Base interactions energy: -1986.897 where: short stacking energy: -829.196 Base-Backbone interact. energy: -1.917 local terms energy: -807.717296 where: bonds (distance) C4'-P energy: -146.613 bonds (distance) P-C4' energy: -156.831 flat angles C4'-P-C4' energy: -157.052 flat angles P-C4'-P energy: -110.458 tors. eta vs tors. theta energy: -236.763 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2737.129338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.129338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.768873 (E_RNA) where: Base-Base interactions energy: -1933.436 where: short stacking energy: -834.614 Base-Backbone interact. energy: -3.902 local terms energy: -802.431179 where: bonds (distance) C4'-P energy: -138.503 bonds (distance) P-C4' energy: -140.879 flat angles C4'-P-C4' energy: -168.652 flat angles P-C4'-P energy: -113.884 tors. eta vs tors. theta energy: -240.514 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2651.051590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.051590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.373715 (E_RNA) where: Base-Base interactions energy: -1887.169 where: short stacking energy: -768.648 Base-Backbone interact. energy: -1.396 local terms energy: -767.807924 where: bonds (distance) C4'-P energy: -129.377 bonds (distance) P-C4' energy: -128.006 flat angles C4'-P-C4' energy: -164.875 flat angles P-C4'-P energy: -112.638 tors. eta vs tors. theta energy: -232.912 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2615.380748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.380748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.255016 (E_RNA) where: Base-Base interactions energy: -1869.521 where: short stacking energy: -781.628 Base-Backbone interact. energy: -3.593 local terms energy: -745.141135 where: bonds (distance) C4'-P energy: -112.218 bonds (distance) P-C4' energy: -134.211 flat angles C4'-P-C4' energy: -165.450 flat angles P-C4'-P energy: -108.174 tors. eta vs tors. theta energy: -225.089 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2571.770596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.770596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.926484 (E_RNA) where: Base-Base interactions energy: -1849.536 where: short stacking energy: -773.005 Base-Backbone interact. energy: -1.955 local terms energy: -722.435296 where: bonds (distance) C4'-P energy: -123.857 bonds (distance) P-C4' energy: -124.520 flat angles C4'-P-C4' energy: -154.522 flat angles P-C4'-P energy: -93.385 tors. eta vs tors. theta energy: -226.152 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -2427.409570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.409570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.261724 (E_RNA) where: Base-Base interactions energy: -1730.239 where: short stacking energy: -710.814 Base-Backbone interact. energy: -1.226 local terms energy: -705.796768 where: bonds (distance) C4'-P energy: -110.005 bonds (distance) P-C4' energy: -140.855 flat angles C4'-P-C4' energy: -138.528 flat angles P-C4'-P energy: -101.576 tors. eta vs tors. theta energy: -214.833 Dist. restrs. and SS energy: 9.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -2415.272848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.272848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.883974 (E_RNA) where: Base-Base interactions energy: -1752.411 where: short stacking energy: -721.987 Base-Backbone interact. energy: -3.068 local terms energy: -663.405440 where: bonds (distance) C4'-P energy: -104.174 bonds (distance) P-C4' energy: -132.425 flat angles C4'-P-C4' energy: -137.030 flat angles P-C4'-P energy: -82.197 tors. eta vs tors. theta energy: -207.580 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -2328.397482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.397482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.740207 (E_RNA) where: Base-Base interactions energy: -1651.847 where: short stacking energy: -676.601 Base-Backbone interact. energy: -2.888 local terms energy: -680.005245 where: bonds (distance) C4'-P energy: -111.951 bonds (distance) P-C4' energy: -131.083 flat angles C4'-P-C4' energy: -151.282 flat angles P-C4'-P energy: -87.463 tors. eta vs tors. theta energy: -198.225 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -2292.691899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.691899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.622702 (E_RNA) where: Base-Base interactions energy: -1655.719 where: short stacking energy: -672.734 Base-Backbone interact. energy: -0.423 local terms energy: -642.481233 where: bonds (distance) C4'-P energy: -100.750 bonds (distance) P-C4' energy: -115.057 flat angles C4'-P-C4' energy: -135.885 flat angles P-C4'-P energy: -85.997 tors. eta vs tors. theta energy: -204.792 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -2119.798481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.798481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.648573 (E_RNA) where: Base-Base interactions energy: -1538.664 where: short stacking energy: -630.549 Base-Backbone interact. energy: -1.782 local terms energy: -587.202353 where: bonds (distance) C4'-P energy: -93.409 bonds (distance) P-C4' energy: -90.745 flat angles C4'-P-C4' energy: -135.590 flat angles P-C4'-P energy: -81.812 tors. eta vs tors. theta energy: -185.647 Dist. restrs. and SS energy: 7.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2797.755243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.755243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.103272 (E_RNA) where: Base-Base interactions energy: -1987.853 where: short stacking energy: -829.434 Base-Backbone interact. energy: -2.440 local terms energy: -810.810251 where: bonds (distance) C4'-P energy: -137.206 bonds (distance) P-C4' energy: -133.998 flat angles C4'-P-C4' energy: -178.053 flat angles P-C4'-P energy: -116.464 tors. eta vs tors. theta energy: -245.088 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2757.367073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.367073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.762579 (E_RNA) where: Base-Base interactions energy: -1945.568 where: short stacking energy: -821.782 Base-Backbone interact. energy: -1.635 local terms energy: -812.559930 where: bonds (distance) C4'-P energy: -129.819 bonds (distance) P-C4' energy: -145.143 flat angles C4'-P-C4' energy: -166.426 flat angles P-C4'-P energy: -120.248 tors. eta vs tors. theta energy: -250.924 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2699.101907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.101907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.851046 (E_RNA) where: Base-Base interactions energy: -1937.863 where: short stacking energy: -824.333 Base-Backbone interact. energy: 1.189 local terms energy: -767.176573 where: bonds (distance) C4'-P energy: -136.368 bonds (distance) P-C4' energy: -133.930 flat angles C4'-P-C4' energy: -162.613 flat angles P-C4'-P energy: -93.288 tors. eta vs tors. theta energy: -240.976 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2633.624245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.624245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.615088 (E_RNA) where: Base-Base interactions energy: -1875.542 where: short stacking energy: -787.209 Base-Backbone interact. energy: -3.253 local terms energy: -756.820016 where: bonds (distance) C4'-P energy: -131.959 bonds (distance) P-C4' energy: -122.074 flat angles C4'-P-C4' energy: -168.840 flat angles P-C4'-P energy: -99.710 tors. eta vs tors. theta energy: -234.237 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -2538.243040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.243040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.585739 (E_RNA) where: Base-Base interactions energy: -1819.992 where: short stacking energy: -764.436 Base-Backbone interact. energy: 0.174 local terms energy: -721.767694 where: bonds (distance) C4'-P energy: -114.738 bonds (distance) P-C4' energy: -128.532 flat angles C4'-P-C4' energy: -151.140 flat angles P-C4'-P energy: -111.862 tors. eta vs tors. theta energy: -215.496 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -2425.602695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.602695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.746423 (E_RNA) where: Base-Base interactions energy: -1729.211 where: short stacking energy: -723.914 Base-Backbone interact. energy: 0.935 local terms energy: -706.470625 where: bonds (distance) C4'-P energy: -116.606 bonds (distance) P-C4' energy: -121.071 flat angles C4'-P-C4' energy: -146.906 flat angles P-C4'-P energy: -102.590 tors. eta vs tors. theta energy: -219.297 Dist. restrs. and SS energy: 9.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -2412.724137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.724137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.113398 (E_RNA) where: Base-Base interactions energy: -1721.543 where: short stacking energy: -703.837 Base-Backbone interact. energy: -1.900 local terms energy: -691.670447 where: bonds (distance) C4'-P energy: -115.814 bonds (distance) P-C4' energy: -130.337 flat angles C4'-P-C4' energy: -146.718 flat angles P-C4'-P energy: -93.581 tors. eta vs tors. theta energy: -205.220 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -2351.382040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.382040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.112602 (E_RNA) where: Base-Base interactions energy: -1729.045 where: short stacking energy: -698.315 Base-Backbone interact. energy: -2.976 local terms energy: -626.090867 where: bonds (distance) C4'-P energy: -93.466 bonds (distance) P-C4' energy: -95.488 flat angles C4'-P-C4' energy: -149.077 flat angles P-C4'-P energy: -88.378 tors. eta vs tors. theta energy: -199.683 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -2271.510615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.510615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.426940 (E_RNA) where: Base-Base interactions energy: -1631.851 where: short stacking energy: -668.642 Base-Backbone interact. energy: 5.840 local terms energy: -650.415533 where: bonds (distance) C4'-P energy: -90.291 bonds (distance) P-C4' energy: -119.290 flat angles C4'-P-C4' energy: -154.479 flat angles P-C4'-P energy: -89.372 tors. eta vs tors. theta energy: -196.983 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -2145.028771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.028771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.749612 (E_RNA) where: Base-Base interactions energy: -1560.855 where: short stacking energy: -624.480 Base-Backbone interact. energy: 1.076 local terms energy: -598.971250 where: bonds (distance) C4'-P energy: -125.118 bonds (distance) P-C4' energy: -108.560 flat angles C4'-P-C4' energy: -130.656 flat angles P-C4'-P energy: -55.119 tors. eta vs tors. theta energy: -179.519 Dist. restrs. and SS energy: 13.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2795.534170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.534170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.536813 (E_RNA) where: Base-Base interactions energy: -1993.546 where: short stacking energy: -834.186 Base-Backbone interact. energy: -4.465 local terms energy: -800.525700 where: bonds (distance) C4'-P energy: -138.209 bonds (distance) P-C4' energy: -137.456 flat angles C4'-P-C4' energy: -171.239 flat angles P-C4'-P energy: -113.001 tors. eta vs tors. theta energy: -240.621 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2732.224680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.224680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.712256 (E_RNA) where: Base-Base interactions energy: -1956.516 where: short stacking energy: -823.092 Base-Backbone interact. energy: -4.237 local terms energy: -773.959381 where: bonds (distance) C4'-P energy: -133.112 bonds (distance) P-C4' energy: -142.808 flat angles C4'-P-C4' energy: -150.995 flat angles P-C4'-P energy: -116.354 tors. eta vs tors. theta energy: -230.690 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2687.255694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.255694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.320517 (E_RNA) where: Base-Base interactions energy: -1938.606 where: short stacking energy: -818.065 Base-Backbone interact. energy: -1.777 local terms energy: -749.937284 where: bonds (distance) C4'-P energy: -131.794 bonds (distance) P-C4' energy: -117.462 flat angles C4'-P-C4' energy: -165.437 flat angles P-C4'-P energy: -107.249 tors. eta vs tors. theta energy: -227.995 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2639.228360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.228360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.250852 (E_RNA) where: Base-Base interactions energy: -1888.133 where: short stacking energy: -794.634 Base-Backbone interact. energy: -2.257 local terms energy: -750.860947 where: bonds (distance) C4'-P energy: -131.782 bonds (distance) P-C4' energy: -131.586 flat angles C4'-P-C4' energy: -154.373 flat angles P-C4'-P energy: -98.509 tors. eta vs tors. theta energy: -234.610 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2536.385634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.385634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.958005 (E_RNA) where: Base-Base interactions energy: -1833.180 where: short stacking energy: -751.525 Base-Backbone interact. energy: -2.957 local terms energy: -705.821477 where: bonds (distance) C4'-P energy: -123.743 bonds (distance) P-C4' energy: -129.017 flat angles C4'-P-C4' energy: -153.312 flat angles P-C4'-P energy: -90.543 tors. eta vs tors. theta energy: -209.207 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -2457.438314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.438314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.891210 (E_RNA) where: Base-Base interactions energy: -1773.516 where: short stacking energy: -744.767 Base-Backbone interact. energy: -2.402 local terms energy: -689.972990 where: bonds (distance) C4'-P energy: -112.355 bonds (distance) P-C4' energy: -134.261 flat angles C4'-P-C4' energy: -147.633 flat angles P-C4'-P energy: -78.007 tors. eta vs tors. theta energy: -217.717 Dist. restrs. and SS energy: 8.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -2412.724708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.724708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.233453 (E_RNA) where: Base-Base interactions energy: -1734.823 where: short stacking energy: -723.173 Base-Backbone interact. energy: -3.332 local terms energy: -680.078858 where: bonds (distance) C4'-P energy: -115.770 bonds (distance) P-C4' energy: -124.732 flat angles C4'-P-C4' energy: -150.528 flat angles P-C4'-P energy: -78.605 tors. eta vs tors. theta energy: -210.444 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: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -2332.278355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.278355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.006405 (E_RNA) where: Base-Base interactions energy: -1677.087 where: short stacking energy: -698.351 Base-Backbone interact. energy: -2.156 local terms energy: -658.763155 where: bonds (distance) C4'-P energy: -117.527 bonds (distance) P-C4' energy: -107.888 flat angles C4'-P-C4' energy: -142.509 flat angles P-C4'-P energy: -86.533 tors. eta vs tors. theta energy: -204.305 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -2245.908534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.908534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.051155 (E_RNA) where: Base-Base interactions energy: -1617.295 where: short stacking energy: -687.203 Base-Backbone interact. energy: -1.583 local terms energy: -635.172789 where: bonds (distance) C4'-P energy: -81.098 bonds (distance) P-C4' energy: -118.594 flat angles C4'-P-C4' energy: -149.215 flat angles P-C4'-P energy: -98.860 tors. eta vs tors. theta energy: -187.407 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -2179.617140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.617140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.319194 (E_RNA) where: Base-Base interactions energy: -1585.116 where: short stacking energy: -640.917 Base-Backbone interact. energy: 1.322 local terms energy: -604.524958 where: bonds (distance) C4'-P energy: -113.076 bonds (distance) P-C4' energy: -106.963 flat angles C4'-P-C4' energy: -126.003 flat angles P-C4'-P energy: -79.551 tors. eta vs tors. theta energy: -178.933 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2791.318508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.318508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.857748 (E_RNA) where: Base-Base interactions energy: -1997.683 where: short stacking energy: -831.886 Base-Backbone interact. energy: 2.943 local terms energy: -800.117461 where: bonds (distance) C4'-P energy: -117.911 bonds (distance) P-C4' energy: -150.968 flat angles C4'-P-C4' energy: -172.194 flat angles P-C4'-P energy: -114.304 tors. eta vs tors. theta energy: -244.741 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2725.017530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.017530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.626059 (E_RNA) where: Base-Base interactions energy: -1941.842 where: short stacking energy: -829.668 Base-Backbone interact. energy: -0.803 local terms energy: -786.981287 where: bonds (distance) C4'-P energy: -129.270 bonds (distance) P-C4' energy: -148.518 flat angles C4'-P-C4' energy: -172.087 flat angles P-C4'-P energy: -104.500 tors. eta vs tors. theta energy: -232.606 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2680.219715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.219715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.229347 (E_RNA) where: Base-Base interactions energy: -1904.010 where: short stacking energy: -779.254 Base-Backbone interact. energy: -1.899 local terms energy: -777.319628 where: bonds (distance) C4'-P energy: -136.151 bonds (distance) P-C4' energy: -127.367 flat angles C4'-P-C4' energy: -163.764 flat angles P-C4'-P energy: -112.511 tors. eta vs tors. theta energy: -237.527 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2660.902152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.902152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.171730 (E_RNA) where: Base-Base interactions energy: -1869.511 where: short stacking energy: -778.969 Base-Backbone interact. energy: -3.319 local terms energy: -792.340895 where: bonds (distance) C4'-P energy: -135.735 bonds (distance) P-C4' energy: -135.793 flat angles C4'-P-C4' energy: -172.013 flat angles P-C4'-P energy: -105.826 tors. eta vs tors. theta energy: -242.974 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2593.360509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.360509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.270460 (E_RNA) where: Base-Base interactions energy: -1890.848 where: short stacking energy: -761.929 Base-Backbone interact. energy: 3.211 local terms energy: -710.633788 where: bonds (distance) C4'-P energy: -128.905 bonds (distance) P-C4' energy: -115.323 flat angles C4'-P-C4' energy: -151.384 flat angles P-C4'-P energy: -94.336 tors. eta vs tors. theta energy: -220.686 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -2488.827440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.827440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.658720 (E_RNA) where: Base-Base interactions energy: -1764.642 where: short stacking energy: -729.635 Base-Backbone interact. energy: -1.935 local terms energy: -732.081534 where: bonds (distance) C4'-P energy: -136.092 bonds (distance) P-C4' energy: -130.034 flat angles C4'-P-C4' energy: -145.542 flat angles P-C4'-P energy: -106.878 tors. eta vs tors. theta energy: -213.535 Dist. restrs. and SS energy: 9.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -2426.216035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.216035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.669597 (E_RNA) where: Base-Base interactions energy: -1732.476 where: short stacking energy: -714.113 Base-Backbone interact. energy: 0.886 local terms energy: -700.079331 where: bonds (distance) C4'-P energy: -117.024 bonds (distance) P-C4' energy: -131.979 flat angles C4'-P-C4' energy: -149.114 flat angles P-C4'-P energy: -97.925 tors. eta vs tors. theta energy: -204.038 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -2380.740679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.740679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.614848 (E_RNA) where: Base-Base interactions energy: -1712.968 where: short stacking energy: -716.641 Base-Backbone interact. energy: 0.165 local terms energy: -671.812170 where: bonds (distance) C4'-P energy: -110.634 bonds (distance) P-C4' energy: -107.497 flat angles C4'-P-C4' energy: -135.602 flat angles P-C4'-P energy: -105.675 tors. eta vs tors. theta energy: -212.404 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -2184.918971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.918971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.355377 (E_RNA) where: Base-Base interactions energy: -1548.414 where: short stacking energy: -649.971 Base-Backbone interact. energy: -3.399 local terms energy: -647.542385 where: bonds (distance) C4'-P energy: -108.509 bonds (distance) P-C4' energy: -117.742 flat angles C4'-P-C4' energy: -145.195 flat angles P-C4'-P energy: -82.959 tors. eta vs tors. theta energy: -193.137 Dist. restrs. and SS energy: 14.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -2129.862891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.862891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.395407 (E_RNA) where: Base-Base interactions energy: -1564.186 where: short stacking energy: -665.382 Base-Backbone interact. energy: 1.013 local terms energy: -575.222716 where: bonds (distance) C4'-P energy: -99.169 bonds (distance) P-C4' energy: -113.067 flat angles C4'-P-C4' energy: -129.722 flat angles P-C4'-P energy: -60.670 tors. eta vs tors. theta energy: -172.595 Dist. restrs. and SS energy: 8.533 (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: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2774.590980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.590980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.865537 (E_RNA) where: Base-Base interactions energy: -1976.084 where: short stacking energy: -823.746 Base-Backbone interact. energy: -2.861 local terms energy: -797.921006 where: bonds (distance) C4'-P energy: -132.462 bonds (distance) P-C4' energy: -149.451 flat angles C4'-P-C4' energy: -167.891 flat angles P-C4'-P energy: -106.484 tors. eta vs tors. theta energy: -241.633 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2732.692669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.692669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.392380 (E_RNA) where: Base-Base interactions energy: -1931.425 where: short stacking energy: -801.511 Base-Backbone interact. energy: -2.737 local terms energy: -803.229755 where: bonds (distance) C4'-P energy: -146.180 bonds (distance) P-C4' energy: -145.351 flat angles C4'-P-C4' energy: -166.933 flat angles P-C4'-P energy: -103.296 tors. eta vs tors. theta energy: -241.470 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2652.865353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.865353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.480975 (E_RNA) where: Base-Base interactions energy: -1924.103 where: short stacking energy: -799.482 Base-Backbone interact. energy: -0.581 local terms energy: -731.797724 where: bonds (distance) C4'-P energy: -116.424 bonds (distance) P-C4' energy: -119.137 flat angles C4'-P-C4' energy: -160.287 flat angles P-C4'-P energy: -106.083 tors. eta vs tors. theta energy: -229.866 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2602.449100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.449100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.602666 (E_RNA) where: Base-Base interactions energy: -1859.567 where: short stacking energy: -777.664 Base-Backbone interact. energy: -2.154 local terms energy: -744.881643 where: bonds (distance) C4'-P energy: -124.996 bonds (distance) P-C4' energy: -115.461 flat angles C4'-P-C4' energy: -161.868 flat angles P-C4'-P energy: -104.875 tors. eta vs tors. theta energy: -237.681 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2537.168767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.168767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.170734 (E_RNA) where: Base-Base interactions energy: -1816.626 where: short stacking energy: -746.987 Base-Backbone interact. energy: -0.656 local terms energy: -723.888123 where: bonds (distance) C4'-P energy: -120.122 bonds (distance) P-C4' energy: -144.289 flat angles C4'-P-C4' energy: -158.219 flat angles P-C4'-P energy: -92.375 tors. eta vs tors. theta energy: -208.884 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -2496.254719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.254719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.611365 (E_RNA) where: Base-Base interactions energy: -1791.298 where: short stacking energy: -738.058 Base-Backbone interact. energy: -3.907 local terms energy: -710.405690 where: bonds (distance) C4'-P energy: -116.222 bonds (distance) P-C4' energy: -115.057 flat angles C4'-P-C4' energy: -151.682 flat angles P-C4'-P energy: -105.024 tors. eta vs tors. theta energy: -222.420 Dist. restrs. and SS energy: 9.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -2360.481571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.481571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.147143 (E_RNA) where: Base-Base interactions energy: -1725.309 where: short stacking energy: -710.201 Base-Backbone interact. energy: 1.395 local terms energy: -641.233013 where: bonds (distance) C4'-P energy: -109.187 bonds (distance) P-C4' energy: -103.933 flat angles C4'-P-C4' energy: -140.873 flat angles P-C4'-P energy: -72.054 tors. eta vs tors. theta energy: -215.186 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -2381.359155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.359155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.112231 (E_RNA) where: Base-Base interactions energy: -1720.766 where: short stacking energy: -704.856 Base-Backbone interact. energy: -3.904 local terms energy: -661.441814 where: bonds (distance) C4'-P energy: -108.040 bonds (distance) P-C4' energy: -112.039 flat angles C4'-P-C4' energy: -141.157 flat angles P-C4'-P energy: -87.137 tors. eta vs tors. theta energy: -213.069 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -2174.857745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.857745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.746900 (E_RNA) where: Base-Base interactions energy: -1545.372 where: short stacking energy: -655.012 Base-Backbone interact. energy: 0.341 local terms energy: -639.716086 where: bonds (distance) C4'-P energy: -141.389 bonds (distance) P-C4' energy: -105.049 flat angles C4'-P-C4' energy: -137.419 flat angles P-C4'-P energy: -78.197 tors. eta vs tors. theta energy: -177.661 Dist. restrs. and SS energy: 9.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -2157.465954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.465954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.871882 (E_RNA) where: Base-Base interactions energy: -1521.434 where: short stacking energy: -629.711 Base-Backbone interact. energy: 0.514 local terms energy: -646.951589 where: bonds (distance) C4'-P energy: -119.010 bonds (distance) P-C4' energy: -111.553 flat angles C4'-P-C4' energy: -138.976 flat angles P-C4'-P energy: -97.832 tors. eta vs tors. theta energy: -179.580 Dist. restrs. and SS energy: 10.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2807.454329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.454329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.770892 (E_RNA) where: Base-Base interactions energy: -1999.707 where: short stacking energy: -833.432 Base-Backbone interact. energy: -3.589 local terms energy: -807.474518 where: bonds (distance) C4'-P energy: -144.989 bonds (distance) P-C4' energy: -152.190 flat angles C4'-P-C4' energy: -169.014 flat angles P-C4'-P energy: -101.503 tors. eta vs tors. theta energy: -239.779 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: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2713.969195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.969195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.744209 (E_RNA) where: Base-Base interactions energy: -1934.923 where: short stacking energy: -818.487 Base-Backbone interact. energy: -2.652 local terms energy: -780.169654 where: bonds (distance) C4'-P energy: -125.657 bonds (distance) P-C4' energy: -135.752 flat angles C4'-P-C4' energy: -171.304 flat angles P-C4'-P energy: -112.061 tors. eta vs tors. theta energy: -235.397 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: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2655.989877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.989877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.675726 (E_RNA) where: Base-Base interactions energy: -1875.998 where: short stacking energy: -781.127 Base-Backbone interact. energy: -2.063 local terms energy: -780.614288 where: bonds (distance) C4'-P energy: -137.264 bonds (distance) P-C4' energy: -142.555 flat angles C4'-P-C4' energy: -161.213 flat angles P-C4'-P energy: -109.210 tors. eta vs tors. theta energy: -230.372 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2621.815365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.815365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.924126 (E_RNA) where: Base-Base interactions energy: -1878.561 where: short stacking energy: -775.551 Base-Backbone interact. energy: -1.870 local terms energy: -744.492880 where: bonds (distance) C4'-P energy: -138.194 bonds (distance) P-C4' energy: -131.565 flat angles C4'-P-C4' energy: -140.333 flat angles P-C4'-P energy: -103.733 tors. eta vs tors. theta energy: -230.668 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -2496.284321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.284321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.825320 (E_RNA) where: Base-Base interactions energy: -1783.937 where: short stacking energy: -725.184 Base-Backbone interact. energy: -1.924 local terms energy: -716.964592 where: bonds (distance) C4'-P energy: -128.936 bonds (distance) P-C4' energy: -119.670 flat angles C4'-P-C4' energy: -140.408 flat angles P-C4'-P energy: -106.261 tors. eta vs tors. theta energy: -221.690 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: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -2502.325222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.325222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.382126 (E_RNA) where: Base-Base interactions energy: -1809.822 where: short stacking energy: -725.054 Base-Backbone interact. energy: 3.357 local terms energy: -703.917122 where: bonds (distance) C4'-P energy: -113.121 bonds (distance) P-C4' energy: -119.887 flat angles C4'-P-C4' energy: -156.948 flat angles P-C4'-P energy: -104.335 tors. eta vs tors. theta energy: -209.627 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: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -2438.915389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.915389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.294516 (E_RNA) where: Base-Base interactions energy: -1734.712 where: short stacking energy: -724.483 Base-Backbone interact. energy: -0.839 local terms energy: -706.744117 where: bonds (distance) C4'-P energy: -122.236 bonds (distance) P-C4' energy: -131.184 flat angles C4'-P-C4' energy: -148.514 flat angles P-C4'-P energy: -100.016 tors. eta vs tors. theta energy: -204.794 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -2328.683075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.683075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.301615 (E_RNA) where: Base-Base interactions energy: -1650.020 where: short stacking energy: -691.178 Base-Backbone interact. energy: -0.017 local terms energy: -684.264189 where: bonds (distance) C4'-P energy: -126.281 bonds (distance) P-C4' energy: -130.319 flat angles C4'-P-C4' energy: -137.072 flat angles P-C4'-P energy: -82.723 tors. eta vs tors. theta energy: -207.869 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -2209.284286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.284286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.069711 (E_RNA) where: Base-Base interactions energy: -1595.446 where: short stacking energy: -673.949 Base-Backbone interact. energy: -1.937 local terms energy: -621.686608 where: bonds (distance) C4'-P energy: -95.362 bonds (distance) P-C4' energy: -117.578 flat angles C4'-P-C4' energy: -127.161 flat angles P-C4'-P energy: -88.439 tors. eta vs tors. theta energy: -193.147 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: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -2114.383879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.383879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.641693 (E_RNA) where: Base-Base interactions energy: -1498.490 where: short stacking energy: -627.137 Base-Backbone interact. energy: -1.228 local terms energy: -630.924291 where: bonds (distance) C4'-P energy: -117.992 bonds (distance) P-C4' energy: -108.898 flat angles C4'-P-C4' energy: -137.272 flat angles P-C4'-P energy: -78.005 tors. eta vs tors. theta energy: -188.757 Dist. restrs. and SS energy: 16.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2778.894308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.894308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.611511 (E_RNA) where: Base-Base interactions energy: -1983.307 where: short stacking energy: -816.443 Base-Backbone interact. energy: -2.556 local terms energy: -795.748558 where: bonds (distance) C4'-P energy: -137.303 bonds (distance) P-C4' energy: -139.182 flat angles C4'-P-C4' energy: -170.530 flat angles P-C4'-P energy: -113.934 tors. eta vs tors. theta energy: -234.799 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2747.970273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.970273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.138810 (E_RNA) where: Base-Base interactions energy: -1939.709 where: short stacking energy: -816.259 Base-Backbone interact. energy: -1.076 local terms energy: -811.353577 where: bonds (distance) C4'-P energy: -144.402 bonds (distance) P-C4' energy: -147.545 flat angles C4'-P-C4' energy: -168.806 flat angles P-C4'-P energy: -112.859 tors. eta vs tors. theta energy: -237.741 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2694.000041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.000041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.629478 (E_RNA) where: Base-Base interactions energy: -1936.850 where: short stacking energy: -811.445 Base-Backbone interact. energy: -0.900 local terms energy: -758.879141 where: bonds (distance) C4'-P energy: -122.600 bonds (distance) P-C4' energy: -131.520 flat angles C4'-P-C4' energy: -158.695 flat angles P-C4'-P energy: -108.562 tors. eta vs tors. theta energy: -237.501 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2661.674783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.674783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.692182 (E_RNA) where: Base-Base interactions energy: -1889.788 where: short stacking energy: -793.129 Base-Backbone interact. energy: -3.604 local terms energy: -771.299695 where: bonds (distance) C4'-P energy: -129.891 bonds (distance) P-C4' energy: -139.926 flat angles C4'-P-C4' energy: -158.689 flat angles P-C4'-P energy: -105.503 tors. eta vs tors. theta energy: -237.291 Dist. restrs. and SS energy: 3.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2537.187441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.187441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.753333 (E_RNA) where: Base-Base interactions energy: -1838.539 where: short stacking energy: -762.940 Base-Backbone interact. energy: -5.166 local terms energy: -704.048170 where: bonds (distance) C4'-P energy: -131.275 bonds (distance) P-C4' energy: -122.330 flat angles C4'-P-C4' energy: -147.041 flat angles P-C4'-P energy: -79.803 tors. eta vs tors. theta energy: -223.599 Dist. restrs. and SS energy: 10.566 (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: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -2459.606189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.606189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.704100 (E_RNA) where: Base-Base interactions energy: -1754.266 where: short stacking energy: -712.661 Base-Backbone interact. energy: 0.494 local terms energy: -709.931834 where: bonds (distance) C4'-P energy: -128.306 bonds (distance) P-C4' energy: -129.968 flat angles C4'-P-C4' energy: -159.589 flat angles P-C4'-P energy: -79.749 tors. eta vs tors. theta energy: -212.320 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -2406.959994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.959994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.422346 (E_RNA) where: Base-Base interactions energy: -1727.055 where: short stacking energy: -717.108 Base-Backbone interact. energy: 1.010 local terms energy: -685.377222 where: bonds (distance) C4'-P energy: -115.401 bonds (distance) P-C4' energy: -132.932 flat angles C4'-P-C4' energy: -152.514 flat angles P-C4'-P energy: -90.404 tors. eta vs tors. theta energy: -194.127 Dist. restrs. and SS energy: 4.462 (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: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -2310.534256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.534256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.615137 (E_RNA) where: Base-Base interactions energy: -1655.235 where: short stacking energy: -680.790 Base-Backbone interact. energy: -1.969 local terms energy: -660.411057 where: bonds (distance) C4'-P energy: -109.418 bonds (distance) P-C4' energy: -117.906 flat angles C4'-P-C4' energy: -140.654 flat angles P-C4'-P energy: -93.964 tors. eta vs tors. theta energy: -198.468 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -2169.623367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.623367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.374117 (E_RNA) where: Base-Base interactions energy: -1568.316 where: short stacking energy: -622.084 Base-Backbone interact. energy: -3.105 local terms energy: -606.952390 where: bonds (distance) C4'-P energy: -104.494 bonds (distance) P-C4' energy: -119.816 flat angles C4'-P-C4' energy: -119.650 flat angles P-C4'-P energy: -88.459 tors. eta vs tors. theta energy: -174.533 Dist. restrs. and SS energy: 8.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -2159.013038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.013038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.442177 (E_RNA) where: Base-Base interactions energy: -1557.175 where: short stacking energy: -649.385 Base-Backbone interact. energy: 2.115 local terms energy: -617.382404 where: bonds (distance) C4'-P energy: -98.238 bonds (distance) P-C4' energy: -115.852 flat angles C4'-P-C4' energy: -130.387 flat angles P-C4'-P energy: -81.796 tors. eta vs tors. theta energy: -191.109 Dist. restrs. and SS energy: 13.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2801.374683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.374683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.170184 (E_RNA) where: Base-Base interactions energy: -1993.135 where: short stacking energy: -822.470 Base-Backbone interact. energy: -1.203 local terms energy: -809.832263 where: bonds (distance) C4'-P energy: -142.387 bonds (distance) P-C4' energy: -138.730 flat angles C4'-P-C4' energy: -166.823 flat angles P-C4'-P energy: -121.068 tors. eta vs tors. theta energy: -240.823 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2744.870837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.870837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.506453 (E_RNA) where: Base-Base interactions energy: -1932.802 where: short stacking energy: -820.698 Base-Backbone interact. energy: -2.584 local terms energy: -813.119558 where: bonds (distance) C4'-P energy: -144.229 bonds (distance) P-C4' energy: -142.196 flat angles C4'-P-C4' energy: -165.056 flat angles P-C4'-P energy: -123.809 tors. eta vs tors. theta energy: -237.831 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2670.628340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.628340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.930835 (E_RNA) where: Base-Base interactions energy: -1893.072 where: short stacking energy: -802.973 Base-Backbone interact. energy: 3.634 local terms energy: -784.492467 where: bonds (distance) C4'-P energy: -135.181 bonds (distance) P-C4' energy: -138.230 flat angles C4'-P-C4' energy: -162.664 flat angles P-C4'-P energy: -116.097 tors. eta vs tors. theta energy: -232.320 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2639.944198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.944198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.778148 (E_RNA) where: Base-Base interactions energy: -1875.605 where: short stacking energy: -784.669 Base-Backbone interact. energy: -0.573 local terms energy: -767.600166 where: bonds (distance) C4'-P energy: -122.522 bonds (distance) P-C4' energy: -134.141 flat angles C4'-P-C4' energy: -158.917 flat angles P-C4'-P energy: -114.243 tors. eta vs tors. theta energy: -237.778 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2526.390270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.390270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.704193 (E_RNA) where: Base-Base interactions energy: -1852.786 where: short stacking energy: -779.952 Base-Backbone interact. energy: 1.178 local terms energy: -684.096249 where: bonds (distance) C4'-P energy: -105.142 bonds (distance) P-C4' energy: -110.851 flat angles C4'-P-C4' energy: -150.804 flat angles P-C4'-P energy: -97.504 tors. eta vs tors. theta energy: -219.796 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -2443.604623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.604623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.937666 (E_RNA) where: Base-Base interactions energy: -1762.096 where: short stacking energy: -724.304 Base-Backbone interact. energy: 1.595 local terms energy: -687.437204 where: bonds (distance) C4'-P energy: -113.665 bonds (distance) P-C4' energy: -116.500 flat angles C4'-P-C4' energy: -147.713 flat angles P-C4'-P energy: -93.544 tors. eta vs tors. theta energy: -216.015 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -2398.269973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.269973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.381779 (E_RNA) where: Base-Base interactions energy: -1721.185 where: short stacking energy: -712.651 Base-Backbone interact. energy: -0.445 local terms energy: -683.751439 where: bonds (distance) C4'-P energy: -125.921 bonds (distance) P-C4' energy: -119.539 flat angles C4'-P-C4' energy: -163.097 flat angles P-C4'-P energy: -85.524 tors. eta vs tors. theta energy: -189.671 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -2330.868612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.868612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.250830 (E_RNA) where: Base-Base interactions energy: -1667.519 where: short stacking energy: -690.154 Base-Backbone interact. energy: 0.304 local terms energy: -672.035409 where: bonds (distance) C4'-P energy: -115.014 bonds (distance) P-C4' energy: -97.478 flat angles C4'-P-C4' energy: -152.232 flat angles P-C4'-P energy: -92.997 tors. eta vs tors. theta energy: -214.314 Dist. restrs. and SS energy: 8.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -2134.773306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.773306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.097359 (E_RNA) where: Base-Base interactions energy: -1572.483 where: short stacking energy: -632.283 Base-Backbone interact. energy: -3.370 local terms energy: -574.244211 where: bonds (distance) C4'-P energy: -101.456 bonds (distance) P-C4' energy: -103.195 flat angles C4'-P-C4' energy: -119.393 flat angles P-C4'-P energy: -83.136 tors. eta vs tors. theta energy: -167.065 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: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -2136.920625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.920625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.405484 (E_RNA) where: Base-Base interactions energy: -1540.994 where: short stacking energy: -627.852 Base-Backbone interact. energy: -3.246 local terms energy: -601.165333 where: bonds (distance) C4'-P energy: -102.080 bonds (distance) P-C4' energy: -106.808 flat angles C4'-P-C4' energy: -143.744 flat angles P-C4'-P energy: -73.614 tors. eta vs tors. theta energy: -174.919 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: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2772.960822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.960822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.608413 (E_RNA) where: Base-Base interactions energy: -1977.688 where: short stacking energy: -829.813 Base-Backbone interact. energy: 0.096 local terms energy: -798.016685 where: bonds (distance) C4'-P energy: -112.666 bonds (distance) P-C4' energy: -150.297 flat angles C4'-P-C4' energy: -166.634 flat angles P-C4'-P energy: -128.243 tors. eta vs tors. theta energy: -240.178 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2731.217403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.217403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.368210 (E_RNA) where: Base-Base interactions energy: -1956.990 where: short stacking energy: -833.024 Base-Backbone interact. energy: -4.046 local terms energy: -772.332947 where: bonds (distance) C4'-P energy: -98.452 bonds (distance) P-C4' energy: -147.790 flat angles C4'-P-C4' energy: -174.744 flat angles P-C4'-P energy: -112.953 tors. eta vs tors. theta energy: -238.394 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2684.793230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.793230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.494888 (E_RNA) where: Base-Base interactions energy: -1906.726 where: short stacking energy: -796.268 Base-Backbone interact. energy: -0.378 local terms energy: -781.391272 where: bonds (distance) C4'-P energy: -119.823 bonds (distance) P-C4' energy: -146.583 flat angles C4'-P-C4' energy: -164.634 flat angles P-C4'-P energy: -113.763 tors. eta vs tors. theta energy: -236.588 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2595.436749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.436749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.635267 (E_RNA) where: Base-Base interactions energy: -1839.472 where: short stacking energy: -769.484 Base-Backbone interact. energy: -1.368 local terms energy: -756.794651 where: bonds (distance) C4'-P energy: -134.220 bonds (distance) P-C4' energy: -127.633 flat angles C4'-P-C4' energy: -157.982 flat angles P-C4'-P energy: -100.737 tors. eta vs tors. theta energy: -236.223 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -2523.412175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.412175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.027609 (E_RNA) where: Base-Base interactions energy: -1813.725 where: short stacking energy: -760.507 Base-Backbone interact. energy: 3.247 local terms energy: -719.550327 where: bonds (distance) C4'-P energy: -128.166 bonds (distance) P-C4' energy: -119.438 flat angles C4'-P-C4' energy: -148.615 flat angles P-C4'-P energy: -98.486 tors. eta vs tors. theta energy: -224.847 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -2411.843648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.843648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.350234 (E_RNA) where: Base-Base interactions energy: -1724.365 where: short stacking energy: -707.061 Base-Backbone interact. energy: -2.501 local terms energy: -689.484643 where: bonds (distance) C4'-P energy: -119.492 bonds (distance) P-C4' energy: -126.922 flat angles C4'-P-C4' energy: -149.295 flat angles P-C4'-P energy: -97.943 tors. eta vs tors. theta energy: -195.832 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -2413.726000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.726000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.697419 (E_RNA) where: Base-Base interactions energy: -1729.244 where: short stacking energy: -714.038 Base-Backbone interact. energy: 0.483 local terms energy: -691.936617 where: bonds (distance) C4'-P energy: -114.346 bonds (distance) P-C4' energy: -118.269 flat angles C4'-P-C4' energy: -149.219 flat angles P-C4'-P energy: -96.025 tors. eta vs tors. theta energy: -214.079 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: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -2190.698977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.698977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.154652 (E_RNA) where: Base-Base interactions energy: -1567.707 where: short stacking energy: -657.786 Base-Backbone interact. energy: 3.460 local terms energy: -641.908381 where: bonds (distance) C4'-P energy: -123.400 bonds (distance) P-C4' energy: -103.737 flat angles C4'-P-C4' energy: -142.805 flat angles P-C4'-P energy: -88.960 tors. eta vs tors. theta energy: -183.006 Dist. restrs. and SS energy: 15.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -2298.557229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.557229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.184587 (E_RNA) where: Base-Base interactions energy: -1665.112 where: short stacking energy: -679.540 Base-Backbone interact. energy: -3.941 local terms energy: -633.132327 where: bonds (distance) C4'-P energy: -106.507 bonds (distance) P-C4' energy: -102.788 flat angles C4'-P-C4' energy: -133.788 flat angles P-C4'-P energy: -83.784 tors. eta vs tors. theta energy: -206.265 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -2137.196432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.196432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.514348 (E_RNA) where: Base-Base interactions energy: -1545.144 where: short stacking energy: -621.618 Base-Backbone interact. energy: -0.436 local terms energy: -604.934566 where: bonds (distance) C4'-P energy: -120.168 bonds (distance) P-C4' energy: -90.588 flat angles C4'-P-C4' energy: -133.779 flat angles P-C4'-P energy: -80.753 tors. eta vs tors. theta energy: -179.647 Dist. restrs. and SS energy: 13.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2771.129415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.129415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.445341 (E_RNA) where: Base-Base interactions energy: -1963.447 where: short stacking energy: -814.398 Base-Backbone interact. energy: -0.413 local terms energy: -810.584643 where: bonds (distance) C4'-P energy: -140.001 bonds (distance) P-C4' energy: -143.049 flat angles C4'-P-C4' energy: -171.698 flat angles P-C4'-P energy: -121.180 tors. eta vs tors. theta energy: -234.657 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2758.802592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.802592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.169326 (E_RNA) where: Base-Base interactions energy: -1971.027 where: short stacking energy: -821.962 Base-Backbone interact. energy: -0.721 local terms energy: -791.421502 where: bonds (distance) C4'-P energy: -137.242 bonds (distance) P-C4' energy: -139.632 flat angles C4'-P-C4' energy: -176.568 flat angles P-C4'-P energy: -89.867 tors. eta vs tors. theta energy: -248.112 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2687.254799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.254799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.579195 (E_RNA) where: Base-Base interactions energy: -1906.387 where: short stacking energy: -797.006 Base-Backbone interact. energy: -2.456 local terms energy: -781.735904 where: bonds (distance) C4'-P energy: -148.193 bonds (distance) P-C4' energy: -124.151 flat angles C4'-P-C4' energy: -160.288 flat angles P-C4'-P energy: -102.562 tors. eta vs tors. theta energy: -246.542 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2605.591830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.591830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.451641 (E_RNA) where: Base-Base interactions energy: -1883.938 where: short stacking energy: -764.257 Base-Backbone interact. energy: -2.925 local terms energy: -723.587938 where: bonds (distance) C4'-P energy: -134.447 bonds (distance) P-C4' energy: -115.889 flat angles C4'-P-C4' energy: -156.812 flat angles P-C4'-P energy: -97.989 tors. eta vs tors. theta energy: -218.451 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -2537.452056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.452056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.021078 (E_RNA) where: Base-Base interactions energy: -1812.131 where: short stacking energy: -735.060 Base-Backbone interact. energy: 0.404 local terms energy: -733.294393 where: bonds (distance) C4'-P energy: -125.293 bonds (distance) P-C4' energy: -139.936 flat angles C4'-P-C4' energy: -147.904 flat angles P-C4'-P energy: -100.000 tors. eta vs tors. theta energy: -220.162 Dist. restrs. and SS energy: 7.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -2451.743383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.743383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.032717 (E_RNA) where: Base-Base interactions energy: -1764.635 where: short stacking energy: -711.825 Base-Backbone interact. energy: -3.424 local terms energy: -686.973495 where: bonds (distance) C4'-P energy: -112.577 bonds (distance) P-C4' energy: -122.858 flat angles C4'-P-C4' energy: -155.993 flat angles P-C4'-P energy: -84.851 tors. eta vs tors. theta energy: -210.695 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -2398.394522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.394522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.852402 (E_RNA) where: Base-Base interactions energy: -1717.434 where: short stacking energy: -718.546 Base-Backbone interact. energy: -0.701 local terms energy: -686.717802 where: bonds (distance) C4'-P energy: -128.374 bonds (distance) P-C4' energy: -116.219 flat angles C4'-P-C4' energy: -139.658 flat angles P-C4'-P energy: -95.402 tors. eta vs tors. theta energy: -207.065 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -2214.749168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.749168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.804260 (E_RNA) where: Base-Base interactions energy: -1600.995 where: short stacking energy: -665.583 Base-Backbone interact. energy: 1.984 local terms energy: -629.792498 where: bonds (distance) C4'-P energy: -121.722 bonds (distance) P-C4' energy: -105.809 flat angles C4'-P-C4' energy: -140.694 flat angles P-C4'-P energy: -77.541 tors. eta vs tors. theta energy: -184.026 Dist. restrs. and SS energy: 14.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -2261.085835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.085835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.235640 (E_RNA) where: Base-Base interactions energy: -1633.460 where: short stacking energy: -702.078 Base-Backbone interact. energy: -2.466 local terms energy: -632.310264 where: bonds (distance) C4'-P energy: -112.409 bonds (distance) P-C4' energy: -102.029 flat angles C4'-P-C4' energy: -137.076 flat angles P-C4'-P energy: -71.506 tors. eta vs tors. theta energy: -209.291 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -2156.898060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.898060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.028104 (E_RNA) where: Base-Base interactions energy: -1549.651 where: short stacking energy: -622.790 Base-Backbone interact. energy: 1.710 local terms energy: -628.087446 where: bonds (distance) C4'-P energy: -102.998 bonds (distance) P-C4' energy: -128.927 flat angles C4'-P-C4' energy: -136.428 flat angles P-C4'-P energy: -73.200 tors. eta vs tors. theta energy: -186.534 Dist. restrs. and SS energy: 19.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2772.953855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.953855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.635437 (E_RNA) where: Base-Base interactions energy: -1981.501 where: short stacking energy: -832.120 Base-Backbone interact. energy: -3.457 local terms energy: -790.677117 where: bonds (distance) C4'-P energy: -133.055 bonds (distance) P-C4' energy: -137.596 flat angles C4'-P-C4' energy: -173.168 flat angles P-C4'-P energy: -113.366 tors. eta vs tors. theta energy: -233.492 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2715.145993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.145993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.085927 (E_RNA) where: Base-Base interactions energy: -1933.926 where: short stacking energy: -819.007 Base-Backbone interact. energy: -2.056 local terms energy: -782.103928 where: bonds (distance) C4'-P energy: -141.821 bonds (distance) P-C4' energy: -137.416 flat angles C4'-P-C4' energy: -158.298 flat angles P-C4'-P energy: -104.319 tors. eta vs tors. theta energy: -240.251 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2692.457882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.457882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.066002 (E_RNA) where: Base-Base interactions energy: -1913.940 where: short stacking energy: -796.436 Base-Backbone interact. energy: 3.815 local terms energy: -784.940777 where: bonds (distance) C4'-P energy: -139.996 bonds (distance) P-C4' energy: -128.348 flat angles C4'-P-C4' energy: -167.242 flat angles P-C4'-P energy: -109.661 tors. eta vs tors. theta energy: -239.693 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2630.110727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.110727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.538394 (E_RNA) where: Base-Base interactions energy: -1902.212 where: short stacking energy: -779.076 Base-Backbone interact. energy: -1.505 local terms energy: -729.821395 where: bonds (distance) C4'-P energy: -124.316 bonds (distance) P-C4' energy: -120.969 flat angles C4'-P-C4' energy: -157.711 flat angles P-C4'-P energy: -99.782 tors. eta vs tors. theta energy: -227.043 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2552.902899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.902899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.969569 (E_RNA) where: Base-Base interactions energy: -1824.370 where: short stacking energy: -782.392 Base-Backbone interact. energy: -0.095 local terms energy: -737.504033 where: bonds (distance) C4'-P energy: -130.174 bonds (distance) P-C4' energy: -127.342 flat angles C4'-P-C4' energy: -157.537 flat angles P-C4'-P energy: -94.370 tors. eta vs tors. theta energy: -228.080 Dist. restrs. and SS energy: 9.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -2450.945896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.945896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.987920 (E_RNA) where: Base-Base interactions energy: -1768.431 where: short stacking energy: -727.048 Base-Backbone interact. energy: -5.493 local terms energy: -680.063749 where: bonds (distance) C4'-P energy: -123.866 bonds (distance) P-C4' energy: -106.004 flat angles C4'-P-C4' energy: -152.612 flat angles P-C4'-P energy: -95.971 tors. eta vs tors. theta energy: -201.610 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -2457.719407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.719407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.465488 (E_RNA) where: Base-Base interactions energy: -1767.287 where: short stacking energy: -746.004 Base-Backbone interact. energy: -2.885 local terms energy: -694.293754 where: bonds (distance) C4'-P energy: -113.141 bonds (distance) P-C4' energy: -115.056 flat angles C4'-P-C4' energy: -145.641 flat angles P-C4'-P energy: -102.158 tors. eta vs tors. theta energy: -218.297 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -2200.326425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.326425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.899562 (E_RNA) where: Base-Base interactions energy: -1586.022 where: short stacking energy: -658.758 Base-Backbone interact. energy: 6.867 local terms energy: -639.744098 where: bonds (distance) C4'-P energy: -108.161 bonds (distance) P-C4' energy: -112.193 flat angles C4'-P-C4' energy: -138.197 flat angles P-C4'-P energy: -95.745 tors. eta vs tors. theta energy: -185.448 Dist. restrs. and SS energy: 18.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -2278.734867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.734867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.060082 (E_RNA) where: Base-Base interactions energy: -1646.121 where: short stacking energy: -679.225 Base-Backbone interact. energy: -0.139 local terms energy: -637.800111 where: bonds (distance) C4'-P energy: -112.251 bonds (distance) P-C4' energy: -95.195 flat angles C4'-P-C4' energy: -149.402 flat angles P-C4'-P energy: -79.876 tors. eta vs tors. theta energy: -201.076 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: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -2186.561889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.561889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.124528 (E_RNA) where: Base-Base interactions energy: -1558.297 where: short stacking energy: -649.070 Base-Backbone interact. energy: -2.329 local terms energy: -639.498551 where: bonds (distance) C4'-P energy: -103.316 bonds (distance) P-C4' energy: -118.126 flat angles C4'-P-C4' energy: -152.590 flat angles P-C4'-P energy: -76.835 tors. eta vs tors. theta energy: -188.632 Dist. restrs. and SS energy: 13.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2775.522782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.522782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.383328 (E_RNA) where: Base-Base interactions energy: -1970.677 where: short stacking energy: -831.648 Base-Backbone interact. energy: -1.425 local terms energy: -806.281844 where: bonds (distance) C4'-P energy: -141.318 bonds (distance) P-C4' energy: -138.723 flat angles C4'-P-C4' energy: -167.254 flat angles P-C4'-P energy: -120.763 tors. eta vs tors. theta energy: -238.224 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2721.679581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.679581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.159638 (E_RNA) where: Base-Base interactions energy: -1929.754 where: short stacking energy: -809.957 Base-Backbone interact. energy: -1.750 local terms energy: -793.655333 where: bonds (distance) C4'-P energy: -139.303 bonds (distance) P-C4' energy: -136.162 flat angles C4'-P-C4' energy: -167.477 flat angles P-C4'-P energy: -117.847 tors. eta vs tors. theta energy: -232.867 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2695.548993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.548993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.636275 (E_RNA) where: Base-Base interactions energy: -1935.879 where: short stacking energy: -780.160 Base-Backbone interact. energy: -0.163 local terms energy: -761.594104 where: bonds (distance) C4'-P energy: -129.122 bonds (distance) P-C4' energy: -123.555 flat angles C4'-P-C4' energy: -166.391 flat angles P-C4'-P energy: -111.770 tors. eta vs tors. theta energy: -230.755 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2626.044873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.044873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.573044 (E_RNA) where: Base-Base interactions energy: -1894.849 where: short stacking energy: -785.692 Base-Backbone interact. energy: -1.811 local terms energy: -732.912368 where: bonds (distance) C4'-P energy: -120.630 bonds (distance) P-C4' energy: -124.246 flat angles C4'-P-C4' energy: -162.563 flat angles P-C4'-P energy: -89.878 tors. eta vs tors. theta energy: -235.595 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2531.562586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.562586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.077707 (E_RNA) where: Base-Base interactions energy: -1821.280 where: short stacking energy: -745.511 Base-Backbone interact. energy: 0.550 local terms energy: -722.347595 where: bonds (distance) C4'-P energy: -125.474 bonds (distance) P-C4' energy: -124.695 flat angles C4'-P-C4' energy: -150.055 flat angles P-C4'-P energy: -102.127 tors. eta vs tors. theta energy: -219.996 Dist. restrs. and SS energy: 11.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -2433.189559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.189559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.084205 (E_RNA) where: Base-Base interactions energy: -1738.109 where: short stacking energy: -731.503 Base-Backbone interact. energy: -0.407 local terms energy: -699.568557 where: bonds (distance) C4'-P energy: -109.718 bonds (distance) P-C4' energy: -126.557 flat angles C4'-P-C4' energy: -153.805 flat angles P-C4'-P energy: -98.175 tors. eta vs tors. theta energy: -211.313 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -2446.875717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.875717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.035490 (E_RNA) where: Base-Base interactions energy: -1757.900 where: short stacking energy: -719.241 Base-Backbone interact. energy: -0.296 local terms energy: -692.840110 where: bonds (distance) C4'-P energy: -123.641 bonds (distance) P-C4' energy: -121.498 flat angles C4'-P-C4' energy: -140.306 flat angles P-C4'-P energy: -89.788 tors. eta vs tors. theta energy: -217.607 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -2216.183587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.183587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.785188 (E_RNA) where: Base-Base interactions energy: -1603.575 where: short stacking energy: -655.642 Base-Backbone interact. energy: 0.222 local terms energy: -625.432025 where: bonds (distance) C4'-P energy: -101.012 bonds (distance) P-C4' energy: -112.532 flat angles C4'-P-C4' energy: -145.265 flat angles P-C4'-P energy: -84.545 tors. eta vs tors. theta energy: -182.079 Dist. restrs. and SS energy: 12.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -2288.025131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.025131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.742716 (E_RNA) where: Base-Base interactions energy: -1650.230 where: short stacking energy: -669.364 Base-Backbone interact. energy: -1.021 local terms energy: -642.492129 where: bonds (distance) C4'-P energy: -117.246 bonds (distance) P-C4' energy: -115.208 flat angles C4'-P-C4' energy: -143.653 flat angles P-C4'-P energy: -85.965 tors. eta vs tors. theta energy: -180.420 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -2095.235654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.235654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.732756 (E_RNA) where: Base-Base interactions energy: -1510.490 where: short stacking energy: -608.867 Base-Backbone interact. energy: 1.583 local terms energy: -601.825367 where: bonds (distance) C4'-P energy: -94.786 bonds (distance) P-C4' energy: -121.924 flat angles C4'-P-C4' energy: -129.826 flat angles P-C4'-P energy: -83.325 tors. eta vs tors. theta energy: -171.965 Dist. restrs. and SS energy: 15.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2754.303622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.303622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.591821 (E_RNA) where: Base-Base interactions energy: -1960.453 where: short stacking energy: -807.459 Base-Backbone interact. energy: -2.039 local terms energy: -797.099926 where: bonds (distance) C4'-P energy: -143.894 bonds (distance) P-C4' energy: -147.479 flat angles C4'-P-C4' energy: -164.381 flat angles P-C4'-P energy: -106.326 tors. eta vs tors. theta energy: -235.021 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2753.211232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.211232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.160583 (E_RNA) where: Base-Base interactions energy: -1957.002 where: short stacking energy: -816.271 Base-Backbone interact. energy: -2.238 local terms energy: -796.921125 where: bonds (distance) C4'-P energy: -147.470 bonds (distance) P-C4' energy: -124.329 flat angles C4'-P-C4' energy: -165.888 flat angles P-C4'-P energy: -117.349 tors. eta vs tors. theta energy: -241.885 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2647.645569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.645569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.133288 (E_RNA) where: Base-Base interactions energy: -1894.241 where: short stacking energy: -792.625 Base-Backbone interact. energy: -0.656 local terms energy: -756.236453 where: bonds (distance) C4'-P energy: -121.687 bonds (distance) P-C4' energy: -129.301 flat angles C4'-P-C4' energy: -157.751 flat angles P-C4'-P energy: -116.958 tors. eta vs tors. theta energy: -230.540 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2617.072255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.072255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.243723 (E_RNA) where: Base-Base interactions energy: -1893.116 where: short stacking energy: -778.840 Base-Backbone interact. energy: -3.749 local terms energy: -723.378458 where: bonds (distance) C4'-P energy: -118.170 bonds (distance) P-C4' energy: -129.799 flat angles C4'-P-C4' energy: -153.843 flat angles P-C4'-P energy: -98.973 tors. eta vs tors. theta energy: -222.594 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -2590.880938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.880938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.175096 (E_RNA) where: Base-Base interactions energy: -1841.555 where: short stacking energy: -777.098 Base-Backbone interact. energy: -2.943 local terms energy: -757.676974 where: bonds (distance) C4'-P energy: -122.482 bonds (distance) P-C4' energy: -122.382 flat angles C4'-P-C4' energy: -164.471 flat angles P-C4'-P energy: -107.730 tors. eta vs tors. theta energy: -240.612 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: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -2484.138082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.138082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.292472 (E_RNA) where: Base-Base interactions energy: -1775.176 where: short stacking energy: -756.038 Base-Backbone interact. energy: -2.557 local terms energy: -709.558967 where: bonds (distance) C4'-P energy: -123.449 bonds (distance) P-C4' energy: -115.137 flat angles C4'-P-C4' energy: -154.267 flat angles P-C4'-P energy: -96.660 tors. eta vs tors. theta energy: -220.047 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -2417.374404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.374404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.816693 (E_RNA) where: Base-Base interactions energy: -1734.711 where: short stacking energy: -710.640 Base-Backbone interact. energy: 2.256 local terms energy: -690.362394 where: bonds (distance) C4'-P energy: -123.667 bonds (distance) P-C4' energy: -110.545 flat angles C4'-P-C4' energy: -149.771 flat angles P-C4'-P energy: -104.945 tors. eta vs tors. theta energy: -201.434 Dist. restrs. and SS energy: 5.442 (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: 377 Temperature: 1.250000 Total energy: -2321.939123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.939123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.744518 (E_RNA) where: Base-Base interactions energy: -1658.108 where: short stacking energy: -702.821 Base-Backbone interact. energy: -2.686 local terms energy: -670.950361 where: bonds (distance) C4'-P energy: -118.857 bonds (distance) P-C4' energy: -130.051 flat angles C4'-P-C4' energy: -127.760 flat angles P-C4'-P energy: -101.645 tors. eta vs tors. theta energy: -192.637 Dist. restrs. and SS energy: 9.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -2176.901760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.901760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.151435 (E_RNA) where: Base-Base interactions energy: -1578.199 where: short stacking energy: -656.018 Base-Backbone interact. energy: 2.437 local terms energy: -606.388922 where: bonds (distance) C4'-P energy: -111.348 bonds (distance) P-C4' energy: -95.317 flat angles C4'-P-C4' energy: -124.181 flat angles P-C4'-P energy: -99.751 tors. eta vs tors. theta energy: -175.791 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -2177.133327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.133327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.278637 (E_RNA) where: Base-Base interactions energy: -1564.233 where: short stacking energy: -635.423 Base-Backbone interact. energy: -2.341 local terms energy: -617.704434 where: bonds (distance) C4'-P energy: -115.590 bonds (distance) P-C4' energy: -103.232 flat angles C4'-P-C4' energy: -134.645 flat angles P-C4'-P energy: -79.055 tors. eta vs tors. theta energy: -185.182 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: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2796.427084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.427084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.054233 (E_RNA) where: Base-Base interactions energy: -1981.589 where: short stacking energy: -842.321 Base-Backbone interact. energy: -2.641 local terms energy: -813.823592 where: bonds (distance) C4'-P energy: -142.375 bonds (distance) P-C4' energy: -136.900 flat angles C4'-P-C4' energy: -176.132 flat angles P-C4'-P energy: -110.869 tors. eta vs tors. theta energy: -247.548 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2715.850005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.850005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.203507 (E_RNA) where: Base-Base interactions energy: -1947.807 where: short stacking energy: -807.484 Base-Backbone interact. energy: 1.536 local terms energy: -771.932552 where: bonds (distance) C4'-P energy: -136.987 bonds (distance) P-C4' energy: -136.135 flat angles C4'-P-C4' energy: -164.386 flat angles P-C4'-P energy: -105.077 tors. eta vs tors. theta energy: -229.347 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2690.200809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.200809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.175791 (E_RNA) where: Base-Base interactions energy: -1919.799 where: short stacking energy: -792.536 Base-Backbone interact. energy: -1.866 local terms energy: -771.510608 where: bonds (distance) C4'-P energy: -138.292 bonds (distance) P-C4' energy: -123.902 flat angles C4'-P-C4' energy: -157.704 flat angles P-C4'-P energy: -105.278 tors. eta vs tors. theta energy: -246.335 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2625.206013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.206013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.289715 (E_RNA) where: Base-Base interactions energy: -1892.697 where: short stacking energy: -800.658 Base-Backbone interact. energy: -0.920 local terms energy: -734.672833 where: bonds (distance) C4'-P energy: -117.386 bonds (distance) P-C4' energy: -128.157 flat angles C4'-P-C4' energy: -157.565 flat angles P-C4'-P energy: -101.653 tors. eta vs tors. theta energy: -229.912 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -2589.828310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.828310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.506712 (E_RNA) where: Base-Base interactions energy: -1851.288 where: short stacking energy: -770.148 Base-Backbone interact. energy: -2.610 local terms energy: -745.608856 where: bonds (distance) C4'-P energy: -128.730 bonds (distance) P-C4' energy: -120.137 flat angles C4'-P-C4' energy: -160.837 flat angles P-C4'-P energy: -101.552 tors. eta vs tors. theta energy: -234.353 Dist. restrs. and SS energy: 9.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -2481.053601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.053601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.288248 (E_RNA) where: Base-Base interactions energy: -1796.987 where: short stacking energy: -747.642 Base-Backbone interact. energy: 2.929 local terms energy: -690.230615 where: bonds (distance) C4'-P energy: -113.921 bonds (distance) P-C4' energy: -121.446 flat angles C4'-P-C4' energy: -144.770 flat angles P-C4'-P energy: -98.170 tors. eta vs tors. theta energy: -211.924 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -2378.791521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.791521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.139970 (E_RNA) where: Base-Base interactions energy: -1709.259 where: short stacking energy: -692.587 Base-Backbone interact. energy: -0.896 local terms energy: -671.984508 where: bonds (distance) C4'-P energy: -124.103 bonds (distance) P-C4' energy: -114.939 flat angles C4'-P-C4' energy: -140.130 flat angles P-C4'-P energy: -84.582 tors. eta vs tors. theta energy: -208.231 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -2317.247416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.247416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.800343 (E_RNA) where: Base-Base interactions energy: -1668.380 where: short stacking energy: -699.084 Base-Backbone interact. energy: -1.433 local terms energy: -653.987943 where: bonds (distance) C4'-P energy: -100.021 bonds (distance) P-C4' energy: -120.977 flat angles C4'-P-C4' energy: -142.184 flat angles P-C4'-P energy: -90.804 tors. eta vs tors. theta energy: -200.001 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -2173.008125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.008125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.065999 (E_RNA) where: Base-Base interactions energy: -1581.344 where: short stacking energy: -642.517 Base-Backbone interact. energy: 3.192 local terms energy: -602.913492 where: bonds (distance) C4'-P energy: -111.600 bonds (distance) P-C4' energy: -97.225 flat angles C4'-P-C4' energy: -139.964 flat angles P-C4'-P energy: -77.244 tors. eta vs tors. theta energy: -176.880 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -2172.151063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.151063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.658210 (E_RNA) where: Base-Base interactions energy: -1556.311 where: short stacking energy: -641.413 Base-Backbone interact. energy: 2.986 local terms energy: -633.332994 where: bonds (distance) C4'-P energy: -96.520 bonds (distance) P-C4' energy: -132.506 flat angles C4'-P-C4' energy: -139.849 flat angles P-C4'-P energy: -86.494 tors. eta vs tors. theta energy: -177.963 Dist. restrs. and SS energy: 14.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2776.280423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.280423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.073361 (E_RNA) where: Base-Base interactions energy: -1972.061 where: short stacking energy: -831.064 Base-Backbone interact. energy: -1.504 local terms energy: -805.509034 where: bonds (distance) C4'-P energy: -145.427 bonds (distance) P-C4' energy: -137.930 flat angles C4'-P-C4' energy: -179.190 flat angles P-C4'-P energy: -107.488 tors. eta vs tors. theta energy: -235.474 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2701.956576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.956576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.726276 (E_RNA) where: Base-Base interactions energy: -1929.059 where: short stacking energy: -801.175 Base-Backbone interact. energy: 2.448 local terms energy: -777.115022 where: bonds (distance) C4'-P energy: -133.657 bonds (distance) P-C4' energy: -148.970 flat angles C4'-P-C4' energy: -160.415 flat angles P-C4'-P energy: -98.352 tors. eta vs tors. theta energy: -235.720 Dist. restrs. and SS energy: 1.770 (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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2699.995519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.995519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.941065 (E_RNA) where: Base-Base interactions energy: -1898.197 where: short stacking energy: -806.257 Base-Backbone interact. energy: 0.021 local terms energy: -804.765096 where: bonds (distance) C4'-P energy: -148.269 bonds (distance) P-C4' energy: -124.234 flat angles C4'-P-C4' energy: -173.892 flat angles P-C4'-P energy: -111.545 tors. eta vs tors. theta energy: -246.826 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2636.168566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.168566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.442016 (E_RNA) where: Base-Base interactions energy: -1917.071 where: short stacking energy: -789.175 Base-Backbone interact. energy: -1.667 local terms energy: -719.703768 where: bonds (distance) C4'-P energy: -125.960 bonds (distance) P-C4' energy: -117.964 flat angles C4'-P-C4' energy: -142.856 flat angles P-C4'-P energy: -107.422 tors. eta vs tors. theta energy: -225.502 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -2574.480149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.480149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.919100 (E_RNA) where: Base-Base interactions energy: -1885.931 where: short stacking energy: -807.741 Base-Backbone interact. energy: -1.986 local terms energy: -694.001739 where: bonds (distance) C4'-P energy: -98.437 bonds (distance) P-C4' energy: -123.990 flat angles C4'-P-C4' energy: -149.570 flat angles P-C4'-P energy: -91.023 tors. eta vs tors. theta energy: -230.982 Dist. restrs. and SS energy: 7.439 (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: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -2454.950554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.950554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.990426 (E_RNA) where: Base-Base interactions energy: -1758.453 where: short stacking energy: -744.583 Base-Backbone interact. energy: -0.357 local terms energy: -699.179583 where: bonds (distance) C4'-P energy: -129.578 bonds (distance) P-C4' energy: -113.215 flat angles C4'-P-C4' energy: -139.804 flat angles P-C4'-P energy: -97.056 tors. eta vs tors. theta energy: -219.526 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -2435.185132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.185132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.561714 (E_RNA) where: Base-Base interactions energy: -1747.382 where: short stacking energy: -725.865 Base-Backbone interact. energy: -2.950 local terms energy: -688.229888 where: bonds (distance) C4'-P energy: -119.325 bonds (distance) P-C4' energy: -111.054 flat angles C4'-P-C4' energy: -151.227 flat angles P-C4'-P energy: -98.507 tors. eta vs tors. theta energy: -208.118 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -2316.079247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.079247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.369614 (E_RNA) where: Base-Base interactions energy: -1698.154 where: short stacking energy: -695.527 Base-Backbone interact. energy: -1.507 local terms energy: -623.708688 where: bonds (distance) C4'-P energy: -72.228 bonds (distance) P-C4' energy: -117.091 flat angles C4'-P-C4' energy: -147.548 flat angles P-C4'-P energy: -86.162 tors. eta vs tors. theta energy: -200.678 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -2135.763993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.763993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.611149 (E_RNA) where: Base-Base interactions energy: -1561.154 where: short stacking energy: -632.659 Base-Backbone interact. energy: -2.475 local terms energy: -590.981995 where: bonds (distance) C4'-P energy: -104.424 bonds (distance) P-C4' energy: -109.273 flat angles C4'-P-C4' energy: -130.286 flat angles P-C4'-P energy: -77.269 tors. eta vs tors. theta energy: -169.731 Dist. restrs. and SS energy: 18.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -2187.012027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.012027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.886647 (E_RNA) where: Base-Base interactions energy: -1571.117 where: short stacking energy: -641.175 Base-Backbone interact. energy: -0.346 local terms energy: -622.423384 where: bonds (distance) C4'-P energy: -116.938 bonds (distance) P-C4' energy: -105.924 flat angles C4'-P-C4' energy: -129.752 flat angles P-C4'-P energy: -84.025 tors. eta vs tors. theta energy: -185.784 Dist. restrs. and SS energy: 6.875 (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: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2798.726708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.726708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.196227 (E_RNA) where: Base-Base interactions energy: -2010.161 where: short stacking energy: -854.141 Base-Backbone interact. energy: -2.711 local terms energy: -789.323869 where: bonds (distance) C4'-P energy: -133.395 bonds (distance) P-C4' energy: -130.125 flat angles C4'-P-C4' energy: -162.318 flat angles P-C4'-P energy: -109.802 tors. eta vs tors. theta energy: -253.684 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2729.850688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.850688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.968190 (E_RNA) where: Base-Base interactions energy: -1944.433 where: short stacking energy: -800.980 Base-Backbone interact. energy: 1.099 local terms energy: -790.634756 where: bonds (distance) C4'-P energy: -133.111 bonds (distance) P-C4' energy: -138.185 flat angles C4'-P-C4' energy: -166.606 flat angles P-C4'-P energy: -123.920 tors. eta vs tors. theta energy: -228.813 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2678.338840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.338840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.127545 (E_RNA) where: Base-Base interactions energy: -1897.706 where: short stacking energy: -790.898 Base-Backbone interact. energy: -2.354 local terms energy: -781.067409 where: bonds (distance) C4'-P energy: -129.200 bonds (distance) P-C4' energy: -140.369 flat angles C4'-P-C4' energy: -160.744 flat angles P-C4'-P energy: -113.398 tors. eta vs tors. theta energy: -237.357 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2660.321907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.321907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.071132 (E_RNA) where: Base-Base interactions energy: -1901.141 where: short stacking energy: -779.607 Base-Backbone interact. energy: 5.004 local terms energy: -765.934118 where: bonds (distance) C4'-P energy: -123.433 bonds (distance) P-C4' energy: -128.880 flat angles C4'-P-C4' energy: -161.463 flat angles P-C4'-P energy: -118.576 tors. eta vs tors. theta energy: -233.583 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2555.214618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.214618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.403985 (E_RNA) where: Base-Base interactions energy: -1810.914 where: short stacking energy: -780.727 Base-Backbone interact. energy: -2.215 local terms energy: -752.274919 where: bonds (distance) C4'-P energy: -120.446 bonds (distance) P-C4' energy: -142.763 flat angles C4'-P-C4' energy: -149.021 flat angles P-C4'-P energy: -100.972 tors. eta vs tors. theta energy: -239.072 Dist. restrs. and SS energy: 10.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -2517.091280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.091280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.672901 (E_RNA) where: Base-Base interactions energy: -1769.410 where: short stacking energy: -735.886 Base-Backbone interact. energy: -0.613 local terms energy: -750.649366 where: bonds (distance) C4'-P energy: -124.022 bonds (distance) P-C4' energy: -144.233 flat angles C4'-P-C4' energy: -161.457 flat angles P-C4'-P energy: -100.581 tors. eta vs tors. theta energy: -220.356 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -2424.399609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.399609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.212702 (E_RNA) where: Base-Base interactions energy: -1760.004 where: short stacking energy: -719.338 Base-Backbone interact. energy: -1.523 local terms energy: -668.685551 where: bonds (distance) C4'-P energy: -102.253 bonds (distance) P-C4' energy: -124.466 flat angles C4'-P-C4' energy: -133.624 flat angles P-C4'-P energy: -94.256 tors. eta vs tors. theta energy: -214.086 Dist. restrs. and SS energy: 5.813 (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: 380 Temperature: 1.250000 Total energy: -2372.397715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.397715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.954138 (E_RNA) where: Base-Base interactions energy: -1673.241 where: short stacking energy: -714.604 Base-Backbone interact. energy: -3.814 local terms energy: -698.899846 where: bonds (distance) C4'-P energy: -114.444 bonds (distance) P-C4' energy: -121.066 flat angles C4'-P-C4' energy: -150.910 flat angles P-C4'-P energy: -100.666 tors. eta vs tors. theta energy: -211.814 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -2224.762567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.762567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.589787 (E_RNA) where: Base-Base interactions energy: -1601.775 where: short stacking energy: -664.497 Base-Backbone interact. energy: -0.398 local terms energy: -628.416479 where: bonds (distance) C4'-P energy: -104.760 bonds (distance) P-C4' energy: -106.618 flat angles C4'-P-C4' energy: -133.789 flat angles P-C4'-P energy: -88.362 tors. eta vs tors. theta energy: -194.888 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -2162.096658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.096658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.583691 (E_RNA) where: Base-Base interactions energy: -1571.193 where: short stacking energy: -666.345 Base-Backbone interact. energy: -2.369 local terms energy: -595.021164 where: bonds (distance) C4'-P energy: -97.832 bonds (distance) P-C4' energy: -102.134 flat angles C4'-P-C4' energy: -133.805 flat angles P-C4'-P energy: -67.906 tors. eta vs tors. theta energy: -193.343 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2794.926540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.926540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.043452 (E_RNA) where: Base-Base interactions energy: -1989.380 where: short stacking energy: -851.697 Base-Backbone interact. energy: -0.443 local terms energy: -807.220089 where: bonds (distance) C4'-P energy: -123.919 bonds (distance) P-C4' energy: -146.626 flat angles C4'-P-C4' energy: -169.520 flat angles P-C4'-P energy: -118.903 tors. eta vs tors. theta energy: -248.252 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2726.732240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.732240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.458739 (E_RNA) where: Base-Base interactions energy: -1937.372 where: short stacking energy: -819.119 Base-Backbone interact. energy: -3.579 local terms energy: -788.507796 where: bonds (distance) C4'-P energy: -136.983 bonds (distance) P-C4' energy: -143.237 flat angles C4'-P-C4' energy: -167.420 flat angles P-C4'-P energy: -104.924 tors. eta vs tors. theta energy: -235.943 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2654.888518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.888518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.757927 (E_RNA) where: Base-Base interactions energy: -1902.024 where: short stacking energy: -763.450 Base-Backbone interact. energy: -1.804 local terms energy: -752.930649 where: bonds (distance) C4'-P energy: -126.333 bonds (distance) P-C4' energy: -133.427 flat angles C4'-P-C4' energy: -155.594 flat angles P-C4'-P energy: -102.653 tors. eta vs tors. theta energy: -234.923 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2663.164315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.164315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.813341 (E_RNA) where: Base-Base interactions energy: -1915.453 where: short stacking energy: -773.904 Base-Backbone interact. energy: -2.847 local terms energy: -748.513250 where: bonds (distance) C4'-P energy: -127.158 bonds (distance) P-C4' energy: -136.135 flat angles C4'-P-C4' energy: -155.636 flat angles P-C4'-P energy: -100.610 tors. eta vs tors. theta energy: -228.973 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2552.004653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.004653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.751896 (E_RNA) where: Base-Base interactions energy: -1802.236 where: short stacking energy: -748.650 Base-Backbone interact. energy: -1.369 local terms energy: -757.147073 where: bonds (distance) C4'-P energy: -113.119 bonds (distance) P-C4' energy: -150.454 flat angles C4'-P-C4' energy: -162.495 flat angles P-C4'-P energy: -101.850 tors. eta vs tors. theta energy: -229.228 Dist. restrs. and SS energy: 8.747 (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: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -2506.055864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.055864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.075167 (E_RNA) where: Base-Base interactions energy: -1798.913 where: short stacking energy: -750.092 Base-Backbone interact. energy: -3.195 local terms energy: -710.966512 where: bonds (distance) C4'-P energy: -135.461 bonds (distance) P-C4' energy: -104.998 flat angles C4'-P-C4' energy: -162.032 flat angles P-C4'-P energy: -100.079 tors. eta vs tors. theta energy: -208.396 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -2437.750700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.750700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.907276 (E_RNA) where: Base-Base interactions energy: -1753.269 where: short stacking energy: -716.253 Base-Backbone interact. energy: -1.984 local terms energy: -687.654164 where: bonds (distance) C4'-P energy: -120.464 bonds (distance) P-C4' energy: -101.034 flat angles C4'-P-C4' energy: -146.646 flat angles P-C4'-P energy: -88.843 tors. eta vs tors. theta energy: -230.667 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: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -2350.314771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.314771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.632351 (E_RNA) where: Base-Base interactions energy: -1679.815 where: short stacking energy: -699.566 Base-Backbone interact. energy: -3.129 local terms energy: -672.688537 where: bonds (distance) C4'-P energy: -106.497 bonds (distance) P-C4' energy: -119.707 flat angles C4'-P-C4' energy: -141.165 flat angles P-C4'-P energy: -100.057 tors. eta vs tors. theta energy: -205.262 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -2193.237954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.237954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.139984 (E_RNA) where: Base-Base interactions energy: -1593.766 where: short stacking energy: -657.131 Base-Backbone interact. energy: -1.693 local terms energy: -605.681590 where: bonds (distance) C4'-P energy: -110.300 bonds (distance) P-C4' energy: -96.773 flat angles C4'-P-C4' energy: -120.917 flat angles P-C4'-P energy: -93.820 tors. eta vs tors. theta energy: -183.871 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -2155.127044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.127044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.833339 (E_RNA) where: Base-Base interactions energy: -1563.205 where: short stacking energy: -647.181 Base-Backbone interact. energy: -0.055 local terms energy: -599.573876 where: bonds (distance) C4'-P energy: -89.770 bonds (distance) P-C4' energy: -98.927 flat angles C4'-P-C4' energy: -130.873 flat angles P-C4'-P energy: -72.276 tors. eta vs tors. theta energy: -207.728 Dist. restrs. and SS energy: 7.706 (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: 382 Temperature: 0.900000 Total energy: -2771.031732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.031732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.559155 (E_RNA) where: Base-Base interactions energy: -1980.509 where: short stacking energy: -828.769 Base-Backbone interact. energy: -2.530 local terms energy: -793.520748 where: bonds (distance) C4'-P energy: -134.409 bonds (distance) P-C4' energy: -136.232 flat angles C4'-P-C4' energy: -171.631 flat angles P-C4'-P energy: -116.968 tors. eta vs tors. theta energy: -234.282 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: 382 Temperature: 0.950000 Total energy: -2761.551661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.551661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.183156 (E_RNA) where: Base-Base interactions energy: -1977.160 where: short stacking energy: -836.593 Base-Backbone interact. energy: -0.547 local terms energy: -786.475567 where: bonds (distance) C4'-P energy: -131.815 bonds (distance) P-C4' energy: -143.947 flat angles C4'-P-C4' energy: -158.770 flat angles P-C4'-P energy: -104.929 tors. eta vs tors. theta energy: -247.014 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2700.648808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.648808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.492462 (E_RNA) where: Base-Base interactions energy: -1937.878 where: short stacking energy: -826.907 Base-Backbone interact. energy: -1.204 local terms energy: -763.409899 where: bonds (distance) C4'-P energy: -109.745 bonds (distance) P-C4' energy: -131.447 flat angles C4'-P-C4' energy: -163.661 flat angles P-C4'-P energy: -119.075 tors. eta vs tors. theta energy: -239.482 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2684.285060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.285060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.283681 (E_RNA) where: Base-Base interactions energy: -1918.974 where: short stacking energy: -784.364 Base-Backbone interact. energy: -1.432 local terms energy: -765.877551 where: bonds (distance) C4'-P energy: -131.295 bonds (distance) P-C4' energy: -130.642 flat angles C4'-P-C4' energy: -166.360 flat angles P-C4'-P energy: -105.636 tors. eta vs tors. theta energy: -231.945 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2533.874388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.874388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.360622 (E_RNA) where: Base-Base interactions energy: -1810.836 where: short stacking energy: -740.374 Base-Backbone interact. energy: -1.686 local terms energy: -731.838302 where: bonds (distance) C4'-P energy: -123.443 bonds (distance) P-C4' energy: -124.195 flat angles C4'-P-C4' energy: -150.486 flat angles P-C4'-P energy: -109.889 tors. eta vs tors. theta energy: -223.827 Dist. restrs. and SS energy: 10.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -2481.937751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.937751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.926175 (E_RNA) where: Base-Base interactions energy: -1784.772 where: short stacking energy: -706.648 Base-Backbone interact. energy: 0.891 local terms energy: -703.045263 where: bonds (distance) C4'-P energy: -133.969 bonds (distance) P-C4' energy: -126.800 flat angles C4'-P-C4' energy: -142.469 flat angles P-C4'-P energy: -86.297 tors. eta vs tors. theta energy: -213.511 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -2386.020542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.020542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.987575 (E_RNA) where: Base-Base interactions energy: -1700.803 where: short stacking energy: -695.500 Base-Backbone interact. energy: -4.774 local terms energy: -685.410540 where: bonds (distance) C4'-P energy: -120.310 bonds (distance) P-C4' energy: -113.546 flat angles C4'-P-C4' energy: -147.910 flat angles P-C4'-P energy: -97.762 tors. eta vs tors. theta energy: -205.882 Dist. restrs. and SS energy: 4.967 (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: 382 Temperature: 1.250000 Total energy: -2362.803988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.803988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.911723 (E_RNA) where: Base-Base interactions energy: -1713.348 where: short stacking energy: -704.391 Base-Backbone interact. energy: 3.127 local terms energy: -657.690688 where: bonds (distance) C4'-P energy: -119.402 bonds (distance) P-C4' energy: -126.663 flat angles C4'-P-C4' energy: -122.090 flat angles P-C4'-P energy: -82.747 tors. eta vs tors. theta energy: -206.788 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -2239.550071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.550071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.079618 (E_RNA) where: Base-Base interactions energy: -1564.630 where: short stacking energy: -648.353 Base-Backbone interact. energy: -0.661 local terms energy: -687.788938 where: bonds (distance) C4'-P energy: -124.530 bonds (distance) P-C4' energy: -129.442 flat angles C4'-P-C4' energy: -140.354 flat angles P-C4'-P energy: -94.386 tors. eta vs tors. theta energy: -199.077 Dist. restrs. and SS energy: 13.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -2119.483280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.483280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.105712 (E_RNA) where: Base-Base interactions energy: -1532.088 where: short stacking energy: -642.513 Base-Backbone interact. energy: 6.536 local terms energy: -608.554415 where: bonds (distance) C4'-P energy: -93.312 bonds (distance) P-C4' energy: -112.654 flat angles C4'-P-C4' energy: -131.200 flat angles P-C4'-P energy: -86.406 tors. eta vs tors. theta energy: -184.982 Dist. restrs. and SS energy: 14.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2779.770844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.770844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.625502 (E_RNA) where: Base-Base interactions energy: -1979.447 where: short stacking energy: -812.502 Base-Backbone interact. energy: -4.500 local terms energy: -798.678514 where: bonds (distance) C4'-P energy: -129.735 bonds (distance) P-C4' energy: -136.910 flat angles C4'-P-C4' energy: -172.049 flat angles P-C4'-P energy: -122.212 tors. eta vs tors. theta energy: -237.772 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2750.298937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.298937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.077522 (E_RNA) where: Base-Base interactions energy: -1941.752 where: short stacking energy: -812.523 Base-Backbone interact. energy: 1.160 local terms energy: -813.485843 where: bonds (distance) C4'-P energy: -143.439 bonds (distance) P-C4' energy: -150.466 flat angles C4'-P-C4' energy: -172.577 flat angles P-C4'-P energy: -105.307 tors. eta vs tors. theta energy: -241.697 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2677.386424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.386424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.390429 (E_RNA) where: Base-Base interactions energy: -1885.845 where: short stacking energy: -800.618 Base-Backbone interact. energy: -2.055 local terms energy: -793.489491 where: bonds (distance) C4'-P energy: -133.729 bonds (distance) P-C4' energy: -145.806 flat angles C4'-P-C4' energy: -163.616 flat angles P-C4'-P energy: -110.791 tors. eta vs tors. theta energy: -239.548 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2644.407645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.407645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.122803 (E_RNA) where: Base-Base interactions energy: -1899.290 where: short stacking energy: -783.275 Base-Backbone interact. energy: -1.572 local terms energy: -746.261609 where: bonds (distance) C4'-P energy: -136.821 bonds (distance) P-C4' energy: -125.493 flat angles C4'-P-C4' energy: -152.134 flat angles P-C4'-P energy: -93.234 tors. eta vs tors. theta energy: -238.580 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2520.979908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.979908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.963113 (E_RNA) where: Base-Base interactions energy: -1818.995 where: short stacking energy: -740.645 Base-Backbone interact. energy: -0.109 local terms energy: -711.859697 where: bonds (distance) C4'-P energy: -120.398 bonds (distance) P-C4' energy: -123.453 flat angles C4'-P-C4' energy: -157.951 flat angles P-C4'-P energy: -91.027 tors. eta vs tors. theta energy: -219.031 Dist. restrs. and SS energy: 9.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -2467.268482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.268482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.507468 (E_RNA) where: Base-Base interactions energy: -1761.016 where: short stacking energy: -736.134 Base-Backbone interact. energy: -2.534 local terms energy: -708.957480 where: bonds (distance) C4'-P energy: -123.917 bonds (distance) P-C4' energy: -125.025 flat angles C4'-P-C4' energy: -151.015 flat angles P-C4'-P energy: -88.619 tors. eta vs tors. theta energy: -220.381 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -2412.459590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.459590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.724971 (E_RNA) where: Base-Base interactions energy: -1742.850 where: short stacking energy: -732.934 Base-Backbone interact. energy: 3.650 local terms energy: -677.524915 where: bonds (distance) C4'-P energy: -93.475 bonds (distance) P-C4' energy: -101.376 flat angles C4'-P-C4' energy: -164.628 flat angles P-C4'-P energy: -108.218 tors. eta vs tors. theta energy: -209.828 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -2389.717475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.717475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.937358 (E_RNA) where: Base-Base interactions energy: -1740.425 where: short stacking energy: -736.918 Base-Backbone interact. energy: -2.432 local terms energy: -655.080166 where: bonds (distance) C4'-P energy: -102.684 bonds (distance) P-C4' energy: -117.630 flat angles C4'-P-C4' energy: -127.507 flat angles P-C4'-P energy: -92.129 tors. eta vs tors. theta energy: -215.131 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -2229.318420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.318420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.273933 (E_RNA) where: Base-Base interactions energy: -1585.206 where: short stacking energy: -675.775 Base-Backbone interact. energy: -1.853 local terms energy: -657.215589 where: bonds (distance) C4'-P energy: -106.258 bonds (distance) P-C4' energy: -127.216 flat angles C4'-P-C4' energy: -141.003 flat angles P-C4'-P energy: -89.304 tors. eta vs tors. theta energy: -193.435 Dist. restrs. and SS energy: 14.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -2142.965781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.965781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.005040 (E_RNA) where: Base-Base interactions energy: -1550.066 where: short stacking energy: -620.752 Base-Backbone interact. energy: 2.072 local terms energy: -611.011630 where: bonds (distance) C4'-P energy: -113.636 bonds (distance) P-C4' energy: -95.860 flat angles C4'-P-C4' energy: -136.920 flat angles P-C4'-P energy: -91.691 tors. eta vs tors. theta energy: -172.905 Dist. restrs. and SS energy: 16.039 (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: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2776.379405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.379405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.821073 (E_RNA) where: Base-Base interactions energy: -1975.966 where: short stacking energy: -843.019 Base-Backbone interact. energy: -5.140 local terms energy: -799.714955 where: bonds (distance) C4'-P energy: -143.616 bonds (distance) P-C4' energy: -141.479 flat angles C4'-P-C4' energy: -169.131 flat angles P-C4'-P energy: -107.183 tors. eta vs tors. theta energy: -238.306 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2744.105971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.105971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.869273 (E_RNA) where: Base-Base interactions energy: -1946.964 where: short stacking energy: -829.280 Base-Backbone interact. energy: -2.482 local terms energy: -798.422381 where: bonds (distance) C4'-P energy: -130.577 bonds (distance) P-C4' energy: -125.008 flat angles C4'-P-C4' energy: -170.674 flat angles P-C4'-P energy: -121.454 tors. eta vs tors. theta energy: -250.709 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2695.063385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.063385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.445174 (E_RNA) where: Base-Base interactions energy: -1974.279 where: short stacking energy: -824.757 Base-Backbone interact. energy: -1.883 local terms energy: -722.283163 where: bonds (distance) C4'-P energy: -112.012 bonds (distance) P-C4' energy: -111.573 flat angles C4'-P-C4' energy: -149.596 flat angles P-C4'-P energy: -107.594 tors. eta vs tors. theta energy: -241.508 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2628.802168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.802168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.566644 (E_RNA) where: Base-Base interactions energy: -1864.364 where: short stacking energy: -786.815 Base-Backbone interact. energy: -2.239 local terms energy: -765.963964 where: bonds (distance) C4'-P energy: -127.329 bonds (distance) P-C4' energy: -137.151 flat angles C4'-P-C4' energy: -165.384 flat angles P-C4'-P energy: -99.710 tors. eta vs tors. theta energy: -236.390 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2522.348149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.348149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.004172 (E_RNA) where: Base-Base interactions energy: -1788.448 where: short stacking energy: -740.769 Base-Backbone interact. energy: -0.957 local terms energy: -737.599326 where: bonds (distance) C4'-P energy: -129.096 bonds (distance) P-C4' energy: -125.756 flat angles C4'-P-C4' energy: -157.922 flat angles P-C4'-P energy: -95.448 tors. eta vs tors. theta energy: -229.378 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -2481.027722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.027722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.739565 (E_RNA) where: Base-Base interactions energy: -1786.913 where: short stacking energy: -728.289 Base-Backbone interact. energy: -2.780 local terms energy: -702.047024 where: bonds (distance) C4'-P energy: -130.713 bonds (distance) P-C4' energy: -109.427 flat angles C4'-P-C4' energy: -142.898 flat angles P-C4'-P energy: -99.394 tors. eta vs tors. theta energy: -219.614 Dist. restrs. and SS energy: 10.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -2426.456826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.456826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.063620 (E_RNA) where: Base-Base interactions energy: -1726.636 where: short stacking energy: -714.063 Base-Backbone interact. energy: -1.519 local terms energy: -706.909145 where: bonds (distance) C4'-P energy: -128.918 bonds (distance) P-C4' energy: -136.812 flat angles C4'-P-C4' energy: -144.332 flat angles P-C4'-P energy: -89.915 tors. eta vs tors. theta energy: -206.932 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -2383.405591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.405591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.906743 (E_RNA) where: Base-Base interactions energy: -1691.900 where: short stacking energy: -693.282 Base-Backbone interact. energy: -0.988 local terms energy: -697.019070 where: bonds (distance) C4'-P energy: -118.017 bonds (distance) P-C4' energy: -129.740 flat angles C4'-P-C4' energy: -140.670 flat angles P-C4'-P energy: -95.698 tors. eta vs tors. theta energy: -212.894 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: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -2282.199186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.199186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.464796 (E_RNA) where: Base-Base interactions energy: -1637.642 where: short stacking energy: -686.250 Base-Backbone interact. energy: -1.910 local terms energy: -652.912237 where: bonds (distance) C4'-P energy: -112.414 bonds (distance) P-C4' energy: -106.990 flat angles C4'-P-C4' energy: -148.704 flat angles P-C4'-P energy: -89.392 tors. eta vs tors. theta energy: -195.413 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: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -2165.633070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.633070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.456165 (E_RNA) where: Base-Base interactions energy: -1575.434 where: short stacking energy: -650.708 Base-Backbone interact. energy: -3.024 local terms energy: -597.998178 where: bonds (distance) C4'-P energy: -115.222 bonds (distance) P-C4' energy: -91.687 flat angles C4'-P-C4' energy: -129.507 flat angles P-C4'-P energy: -71.175 tors. eta vs tors. theta energy: -190.408 Dist. restrs. and SS energy: 10.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2787.960529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.960529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.741031 (E_RNA) where: Base-Base interactions energy: -1987.142 where: short stacking energy: -843.045 Base-Backbone interact. energy: -1.709 local terms energy: -800.890700 where: bonds (distance) C4'-P energy: -134.565 bonds (distance) P-C4' energy: -136.091 flat angles C4'-P-C4' energy: -177.350 flat angles P-C4'-P energy: -114.294 tors. eta vs tors. theta energy: -238.591 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2749.940823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.940823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.672503 (E_RNA) where: Base-Base interactions energy: -1967.485 where: short stacking energy: -820.666 Base-Backbone interact. energy: -2.989 local terms energy: -783.198511 where: bonds (distance) C4'-P energy: -137.496 bonds (distance) P-C4' energy: -133.574 flat angles C4'-P-C4' energy: -163.522 flat angles P-C4'-P energy: -114.027 tors. eta vs tors. theta energy: -234.580 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2705.922830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.922830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.085455 (E_RNA) where: Base-Base interactions energy: -1933.870 where: short stacking energy: -820.328 Base-Backbone interact. energy: -0.738 local terms energy: -774.477329 where: bonds (distance) C4'-P energy: -131.843 bonds (distance) P-C4' energy: -137.145 flat angles C4'-P-C4' energy: -152.271 flat angles P-C4'-P energy: -107.718 tors. eta vs tors. theta energy: -245.500 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2614.627690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.627690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.507895 (E_RNA) where: Base-Base interactions energy: -1869.556 where: short stacking energy: -779.139 Base-Backbone interact. energy: -2.421 local terms energy: -744.530325 where: bonds (distance) C4'-P energy: -117.023 bonds (distance) P-C4' energy: -129.319 flat angles C4'-P-C4' energy: -162.842 flat angles P-C4'-P energy: -102.733 tors. eta vs tors. theta energy: -232.614 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2534.155363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.155363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.385812 (E_RNA) where: Base-Base interactions energy: -1834.086 where: short stacking energy: -754.929 Base-Backbone interact. energy: -3.888 local terms energy: -702.411554 where: bonds (distance) C4'-P energy: -115.189 bonds (distance) P-C4' energy: -105.803 flat angles C4'-P-C4' energy: -155.452 flat angles P-C4'-P energy: -106.028 tors. eta vs tors. theta energy: -219.939 Dist. restrs. and SS energy: 6.230 (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: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -2488.626078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.626078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.337855 (E_RNA) where: Base-Base interactions energy: -1779.084 where: short stacking energy: -728.887 Base-Backbone interact. energy: -3.300 local terms energy: -715.953552 where: bonds (distance) C4'-P energy: -118.899 bonds (distance) P-C4' energy: -113.415 flat angles C4'-P-C4' energy: -154.219 flat angles P-C4'-P energy: -108.951 tors. eta vs tors. theta energy: -220.470 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -2426.511987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.511987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.191556 (E_RNA) where: Base-Base interactions energy: -1761.567 where: short stacking energy: -728.311 Base-Backbone interact. energy: 0.870 local terms energy: -671.495101 where: bonds (distance) C4'-P energy: -86.736 bonds (distance) P-C4' energy: -121.972 flat angles C4'-P-C4' energy: -155.088 flat angles P-C4'-P energy: -93.482 tors. eta vs tors. theta energy: -214.218 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -2334.612067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.612067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.341858 (E_RNA) where: Base-Base interactions energy: -1697.754 where: short stacking energy: -700.613 Base-Backbone interact. energy: -1.878 local terms energy: -639.709512 where: bonds (distance) C4'-P energy: -104.745 bonds (distance) P-C4' energy: -113.260 flat angles C4'-P-C4' energy: -135.612 flat angles P-C4'-P energy: -85.198 tors. eta vs tors. theta energy: -200.895 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -2197.339435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.339435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.583655 (E_RNA) where: Base-Base interactions energy: -1576.837 where: short stacking energy: -641.629 Base-Backbone interact. energy: -3.936 local terms energy: -630.809862 where: bonds (distance) C4'-P energy: -111.283 bonds (distance) P-C4' energy: -107.620 flat angles C4'-P-C4' energy: -149.289 flat angles P-C4'-P energy: -76.107 tors. eta vs tors. theta energy: -186.510 Dist. restrs. and SS energy: 14.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -2129.888520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.888520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.858279 (E_RNA) where: Base-Base interactions energy: -1544.443 where: short stacking energy: -644.002 Base-Backbone interact. energy: 6.339 local terms energy: -602.753972 where: bonds (distance) C4'-P energy: -95.993 bonds (distance) P-C4' energy: -117.947 flat angles C4'-P-C4' energy: -130.359 flat angles P-C4'-P energy: -79.590 tors. eta vs tors. theta energy: -178.864 Dist. restrs. and SS energy: 10.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2791.679339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.679339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.707344 (E_RNA) where: Base-Base interactions energy: -1992.022 where: short stacking energy: -820.961 Base-Backbone interact. energy: -1.376 local terms energy: -801.309718 where: bonds (distance) C4'-P energy: -140.135 bonds (distance) P-C4' energy: -143.322 flat angles C4'-P-C4' energy: -162.137 flat angles P-C4'-P energy: -115.177 tors. eta vs tors. theta energy: -240.539 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2731.625994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.625994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.752186 (E_RNA) where: Base-Base interactions energy: -1949.255 where: short stacking energy: -822.340 Base-Backbone interact. energy: -2.088 local terms energy: -785.408982 where: bonds (distance) C4'-P energy: -145.344 bonds (distance) P-C4' energy: -140.811 flat angles C4'-P-C4' energy: -159.232 flat angles P-C4'-P energy: -108.297 tors. eta vs tors. theta energy: -231.725 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2711.032242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.032242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.924444 (E_RNA) where: Base-Base interactions energy: -1929.712 where: short stacking energy: -825.969 Base-Backbone interact. energy: -3.149 local terms energy: -781.064332 where: bonds (distance) C4'-P energy: -129.771 bonds (distance) P-C4' energy: -141.265 flat angles C4'-P-C4' energy: -162.641 flat angles P-C4'-P energy: -98.496 tors. eta vs tors. theta energy: -248.892 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2625.035765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.035765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.025259 (E_RNA) where: Base-Base interactions energy: -1865.509 where: short stacking energy: -809.216 Base-Backbone interact. energy: -2.585 local terms energy: -760.931572 where: bonds (distance) C4'-P energy: -128.595 bonds (distance) P-C4' energy: -136.383 flat angles C4'-P-C4' energy: -156.388 flat angles P-C4'-P energy: -105.267 tors. eta vs tors. theta energy: -234.299 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -2564.338276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.338276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.121064 (E_RNA) where: Base-Base interactions energy: -1816.732 where: short stacking energy: -751.308 Base-Backbone interact. energy: -2.413 local terms energy: -753.976796 where: bonds (distance) C4'-P energy: -127.139 bonds (distance) P-C4' energy: -120.620 flat angles C4'-P-C4' energy: -162.194 flat angles P-C4'-P energy: -117.224 tors. eta vs tors. theta energy: -226.799 Dist. restrs. and SS energy: 8.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -2459.415360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.415360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.668729 (E_RNA) where: Base-Base interactions energy: -1769.921 where: short stacking energy: -717.760 Base-Backbone interact. energy: -3.631 local terms energy: -692.116711 where: bonds (distance) C4'-P energy: -120.117 bonds (distance) P-C4' energy: -116.531 flat angles C4'-P-C4' energy: -144.852 flat angles P-C4'-P energy: -104.375 tors. eta vs tors. theta energy: -206.242 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -2401.203167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.203167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.319427 (E_RNA) where: Base-Base interactions energy: -1718.458 where: short stacking energy: -706.008 Base-Backbone interact. energy: -2.042 local terms energy: -686.820302 where: bonds (distance) C4'-P energy: -103.055 bonds (distance) P-C4' energy: -121.036 flat angles C4'-P-C4' energy: -142.277 flat angles P-C4'-P energy: -98.312 tors. eta vs tors. theta energy: -222.139 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -2323.184736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.184736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.803788 (E_RNA) where: Base-Base interactions energy: -1694.330 where: short stacking energy: -679.666 Base-Backbone interact. energy: -1.496 local terms energy: -632.977692 where: bonds (distance) C4'-P energy: -115.036 bonds (distance) P-C4' energy: -118.633 flat angles C4'-P-C4' energy: -134.696 flat angles P-C4'-P energy: -79.953 tors. eta vs tors. theta energy: -184.659 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -2197.058680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.058680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.080930 (E_RNA) where: Base-Base interactions energy: -1603.664 where: short stacking energy: -656.658 Base-Backbone interact. energy: -2.439 local terms energy: -604.977531 where: bonds (distance) C4'-P energy: -91.634 bonds (distance) P-C4' energy: -105.229 flat angles C4'-P-C4' energy: -129.062 flat angles P-C4'-P energy: -94.985 tors. eta vs tors. theta energy: -184.066 Dist. restrs. and SS energy: 14.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -2154.766650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.766650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.021509 (E_RNA) where: Base-Base interactions energy: -1522.982 where: short stacking energy: -623.940 Base-Backbone interact. energy: -3.153 local terms energy: -635.887156 where: bonds (distance) C4'-P energy: -114.048 bonds (distance) P-C4' energy: -112.641 flat angles C4'-P-C4' energy: -129.812 flat angles P-C4'-P energy: -90.459 tors. eta vs tors. theta energy: -188.928 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2790.306176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.306176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.684453 (E_RNA) where: Base-Base interactions energy: -1996.251 where: short stacking energy: -826.113 Base-Backbone interact. energy: -0.346 local terms energy: -798.087573 where: bonds (distance) C4'-P energy: -138.395 bonds (distance) P-C4' energy: -150.356 flat angles C4'-P-C4' energy: -155.344 flat angles P-C4'-P energy: -107.007 tors. eta vs tors. theta energy: -246.985 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2745.244119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.244119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.151223 (E_RNA) where: Base-Base interactions energy: -1961.641 where: short stacking energy: -798.541 Base-Backbone interact. energy: -1.460 local terms energy: -785.049411 where: bonds (distance) C4'-P energy: -137.439 bonds (distance) P-C4' energy: -145.002 flat angles C4'-P-C4' energy: -160.957 flat angles P-C4'-P energy: -107.575 tors. eta vs tors. theta energy: -234.076 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2707.791026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.791026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.435810 (E_RNA) where: Base-Base interactions energy: -1929.789 where: short stacking energy: -791.165 Base-Backbone interact. energy: -0.355 local terms energy: -779.291596 where: bonds (distance) C4'-P energy: -125.772 bonds (distance) P-C4' energy: -135.189 flat angles C4'-P-C4' energy: -159.856 flat angles P-C4'-P energy: -117.289 tors. eta vs tors. theta energy: -241.186 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2620.425311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.425311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.081368 (E_RNA) where: Base-Base interactions energy: -1878.329 where: short stacking energy: -800.099 Base-Backbone interact. energy: -3.541 local terms energy: -742.211822 where: bonds (distance) C4'-P energy: -129.819 bonds (distance) P-C4' energy: -130.632 flat angles C4'-P-C4' energy: -158.104 flat angles P-C4'-P energy: -99.878 tors. eta vs tors. theta energy: -223.778 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2556.927938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.927938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.188159 (E_RNA) where: Base-Base interactions energy: -1844.704 where: short stacking energy: -763.374 Base-Backbone interact. energy: -1.509 local terms energy: -718.974776 where: bonds (distance) C4'-P energy: -112.061 bonds (distance) P-C4' energy: -122.349 flat angles C4'-P-C4' energy: -160.481 flat angles P-C4'-P energy: -91.471 tors. eta vs tors. theta energy: -232.612 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: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -2454.650862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.650862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.807319 (E_RNA) where: Base-Base interactions energy: -1765.169 where: short stacking energy: -713.685 Base-Backbone interact. energy: -0.990 local terms energy: -693.648124 where: bonds (distance) C4'-P energy: -132.865 bonds (distance) P-C4' energy: -117.516 flat angles C4'-P-C4' energy: -134.671 flat angles P-C4'-P energy: -105.950 tors. eta vs tors. theta energy: -202.646 Dist. restrs. and SS energy: 5.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -2451.851876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.851876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.671273 (E_RNA) where: Base-Base interactions energy: -1771.839 where: short stacking energy: -728.007 Base-Backbone interact. energy: -2.941 local terms energy: -683.891156 where: bonds (distance) C4'-P energy: -113.242 bonds (distance) P-C4' energy: -109.469 flat angles C4'-P-C4' energy: -157.312 flat angles P-C4'-P energy: -86.294 tors. eta vs tors. theta energy: -217.574 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: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -2344.631535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.631535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.703180 (E_RNA) where: Base-Base interactions energy: -1686.181 where: short stacking energy: -702.087 Base-Backbone interact. energy: -0.016 local terms energy: -663.506476 where: bonds (distance) C4'-P energy: -110.318 bonds (distance) P-C4' energy: -114.667 flat angles C4'-P-C4' energy: -140.974 flat angles P-C4'-P energy: -94.175 tors. eta vs tors. theta energy: -203.371 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -2197.219383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.219383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.971237 (E_RNA) where: Base-Base interactions energy: -1574.838 where: short stacking energy: -607.572 Base-Backbone interact. energy: -2.496 local terms energy: -628.637872 where: bonds (distance) C4'-P energy: -115.760 bonds (distance) P-C4' energy: -119.392 flat angles C4'-P-C4' energy: -131.795 flat angles P-C4'-P energy: -72.790 tors. eta vs tors. theta energy: -188.901 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -2183.865740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.865740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.058137 (E_RNA) where: Base-Base interactions energy: -1588.249 where: short stacking energy: -647.970 Base-Backbone interact. energy: 0.447 local terms energy: -604.256998 where: bonds (distance) C4'-P energy: -85.199 bonds (distance) P-C4' energy: -110.494 flat angles C4'-P-C4' energy: -128.658 flat angles P-C4'-P energy: -91.687 tors. eta vs tors. theta energy: -188.219 Dist. restrs. and SS energy: 8.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2772.773695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.773695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.812376 (E_RNA) where: Base-Base interactions energy: -1981.139 where: short stacking energy: -833.109 Base-Backbone interact. energy: -1.592 local terms energy: -797.081289 where: bonds (distance) C4'-P energy: -148.757 bonds (distance) P-C4' energy: -133.689 flat angles C4'-P-C4' energy: -156.509 flat angles P-C4'-P energy: -110.078 tors. eta vs tors. theta energy: -248.048 Dist. restrs. and SS energy: 7.039 (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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2736.009088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.009088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.400001 (E_RNA) where: Base-Base interactions energy: -1960.827 where: short stacking energy: -816.476 Base-Backbone interact. energy: -1.548 local terms energy: -778.025561 where: bonds (distance) C4'-P energy: -134.426 bonds (distance) P-C4' energy: -129.486 flat angles C4'-P-C4' energy: -168.909 flat angles P-C4'-P energy: -110.397 tors. eta vs tors. theta energy: -234.807 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2699.457543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.457543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.285557 (E_RNA) where: Base-Base interactions energy: -1915.781 where: short stacking energy: -805.744 Base-Backbone interact. energy: -0.133 local terms energy: -786.371530 where: bonds (distance) C4'-P energy: -143.463 bonds (distance) P-C4' energy: -135.377 flat angles C4'-P-C4' energy: -164.226 flat angles P-C4'-P energy: -104.599 tors. eta vs tors. theta energy: -238.707 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2571.378197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.378197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.714332 (E_RNA) where: Base-Base interactions energy: -1825.710 where: short stacking energy: -753.237 Base-Backbone interact. energy: 2.182 local terms energy: -752.185438 where: bonds (distance) C4'-P energy: -109.258 bonds (distance) P-C4' energy: -132.414 flat angles C4'-P-C4' energy: -159.778 flat angles P-C4'-P energy: -124.612 tors. eta vs tors. theta energy: -226.123 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -2541.020781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.020781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.125478 (E_RNA) where: Base-Base interactions energy: -1836.891 where: short stacking energy: -755.758 Base-Backbone interact. energy: 2.389 local terms energy: -716.623759 where: bonds (distance) C4'-P energy: -131.877 bonds (distance) P-C4' energy: -119.654 flat angles C4'-P-C4' energy: -142.871 flat angles P-C4'-P energy: -105.605 tors. eta vs tors. theta energy: -216.616 Dist. restrs. and SS energy: 10.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -2453.366937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.366937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.312394 (E_RNA) where: Base-Base interactions energy: -1780.478 where: short stacking energy: -702.139 Base-Backbone interact. energy: -2.407 local terms energy: -676.427865 where: bonds (distance) C4'-P energy: -121.915 bonds (distance) P-C4' energy: -95.348 flat angles C4'-P-C4' energy: -153.524 flat angles P-C4'-P energy: -104.036 tors. eta vs tors. theta energy: -201.605 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -2434.584232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.584232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.665147 (E_RNA) where: Base-Base interactions energy: -1755.185 where: short stacking energy: -722.741 Base-Backbone interact. energy: -4.954 local terms energy: -683.526109 where: bonds (distance) C4'-P energy: -124.270 bonds (distance) P-C4' energy: -104.546 flat angles C4'-P-C4' energy: -150.881 flat angles P-C4'-P energy: -101.090 tors. eta vs tors. theta energy: -202.740 Dist. restrs. and SS energy: 9.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -2346.553495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.553495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.386113 (E_RNA) where: Base-Base interactions energy: -1663.602 where: short stacking energy: -679.964 Base-Backbone interact. energy: -1.338 local terms energy: -687.446521 where: bonds (distance) C4'-P energy: -119.332 bonds (distance) P-C4' energy: -123.014 flat angles C4'-P-C4' energy: -149.867 flat angles P-C4'-P energy: -87.327 tors. eta vs tors. theta energy: -207.906 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -2255.436722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.436722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.240066 (E_RNA) where: Base-Base interactions energy: -1660.604 where: short stacking energy: -695.890 Base-Backbone interact. energy: -0.084 local terms energy: -602.552312 where: bonds (distance) C4'-P energy: -101.593 bonds (distance) P-C4' energy: -101.586 flat angles C4'-P-C4' energy: -122.041 flat angles P-C4'-P energy: -81.167 tors. eta vs tors. theta energy: -196.165 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -2175.466964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.466964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.417595 (E_RNA) where: Base-Base interactions energy: -1555.700 where: short stacking energy: -615.532 Base-Backbone interact. energy: -2.984 local terms energy: -628.733318 where: bonds (distance) C4'-P energy: -101.200 bonds (distance) P-C4' energy: -125.923 flat angles C4'-P-C4' energy: -139.477 flat angles P-C4'-P energy: -86.120 tors. eta vs tors. theta energy: -176.014 Dist. restrs. and SS energy: 11.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2792.759572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.759572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.764546 (E_RNA) where: Base-Base interactions energy: -1994.806 where: short stacking energy: -850.052 Base-Backbone interact. energy: 0.208 local terms energy: -807.166519 where: bonds (distance) C4'-P energy: -137.166 bonds (distance) P-C4' energy: -140.717 flat angles C4'-P-C4' energy: -171.805 flat angles P-C4'-P energy: -116.301 tors. eta vs tors. theta energy: -241.178 Dist. restrs. and SS energy: 9.005 (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: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2735.033372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.033372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.475119 (E_RNA) where: Base-Base interactions energy: -1956.903 where: short stacking energy: -845.083 Base-Backbone interact. energy: 0.243 local terms energy: -780.815075 where: bonds (distance) C4'-P energy: -142.203 bonds (distance) P-C4' energy: -128.488 flat angles C4'-P-C4' energy: -163.519 flat angles P-C4'-P energy: -110.060 tors. eta vs tors. theta energy: -236.544 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2684.773488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.773488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.651148 (E_RNA) where: Base-Base interactions energy: -1904.518 where: short stacking energy: -811.595 Base-Backbone interact. energy: -1.042 local terms energy: -782.091306 where: bonds (distance) C4'-P energy: -126.639 bonds (distance) P-C4' energy: -149.330 flat angles C4'-P-C4' energy: -163.437 flat angles P-C4'-P energy: -102.916 tors. eta vs tors. theta energy: -239.769 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: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2601.988828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.988828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.036924 (E_RNA) where: Base-Base interactions energy: -1852.520 where: short stacking energy: -784.435 Base-Backbone interact. energy: -4.833 local terms energy: -754.683432 where: bonds (distance) C4'-P energy: -140.039 bonds (distance) P-C4' energy: -127.813 flat angles C4'-P-C4' energy: -150.802 flat angles P-C4'-P energy: -100.949 tors. eta vs tors. theta energy: -235.080 Dist. restrs. and SS energy: 10.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -2582.545174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.545174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.730917 (E_RNA) where: Base-Base interactions energy: -1839.988 where: short stacking energy: -765.103 Base-Backbone interact. energy: 0.027 local terms energy: -745.769746 where: bonds (distance) C4'-P energy: -126.205 bonds (distance) P-C4' energy: -129.121 flat angles C4'-P-C4' energy: -165.338 flat angles P-C4'-P energy: -107.969 tors. eta vs tors. theta energy: -217.137 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -2491.138116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.138116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.223862 (E_RNA) where: Base-Base interactions energy: -1819.777 where: short stacking energy: -736.543 Base-Backbone interact. energy: -2.409 local terms energy: -674.037913 where: bonds (distance) C4'-P energy: -111.025 bonds (distance) P-C4' energy: -109.065 flat angles C4'-P-C4' energy: -145.944 flat angles P-C4'-P energy: -97.711 tors. eta vs tors. theta energy: -210.292 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -2432.026884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.026884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.633231 (E_RNA) where: Base-Base interactions energy: -1742.835 where: short stacking energy: -726.027 Base-Backbone interact. energy: -1.410 local terms energy: -693.387553 where: bonds (distance) C4'-P energy: -119.899 bonds (distance) P-C4' energy: -139.488 flat angles C4'-P-C4' energy: -149.230 flat angles P-C4'-P energy: -59.252 tors. eta vs tors. theta energy: -225.518 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -2269.851468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.851468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.328129 (E_RNA) where: Base-Base interactions energy: -1626.265 where: short stacking energy: -672.523 Base-Backbone interact. energy: 4.399 local terms energy: -662.462355 where: bonds (distance) C4'-P energy: -106.214 bonds (distance) P-C4' energy: -133.257 flat angles C4'-P-C4' energy: -152.226 flat angles P-C4'-P energy: -77.506 tors. eta vs tors. theta energy: -193.260 Dist. restrs. and SS energy: 14.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -2272.278573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.278573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.571763 (E_RNA) where: Base-Base interactions energy: -1675.455 where: short stacking energy: -667.538 Base-Backbone interact. energy: -0.640 local terms energy: -599.477243 where: bonds (distance) C4'-P energy: -98.042 bonds (distance) P-C4' energy: -103.826 flat angles C4'-P-C4' energy: -137.182 flat angles P-C4'-P energy: -73.700 tors. eta vs tors. theta energy: -186.728 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -2151.668729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.668729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.256924 (E_RNA) where: Base-Base interactions energy: -1533.448 where: short stacking energy: -630.227 Base-Backbone interact. energy: -2.464 local terms energy: -627.344592 where: bonds (distance) C4'-P energy: -111.685 bonds (distance) P-C4' energy: -103.153 flat angles C4'-P-C4' energy: -135.097 flat angles P-C4'-P energy: -80.577 tors. eta vs tors. theta energy: -196.834 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2768.460007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.460007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.847169 (E_RNA) where: Base-Base interactions energy: -1977.131 where: short stacking energy: -858.976 Base-Backbone interact. energy: -2.193 local terms energy: -795.522956 where: bonds (distance) C4'-P energy: -144.998 bonds (distance) P-C4' energy: -138.090 flat angles C4'-P-C4' energy: -164.744 flat angles P-C4'-P energy: -109.130 tors. eta vs tors. theta energy: -238.560 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2733.540707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.540707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.175276 (E_RNA) where: Base-Base interactions energy: -1944.333 where: short stacking energy: -800.594 Base-Backbone interact. energy: -3.252 local terms energy: -792.589960 where: bonds (distance) C4'-P energy: -139.383 bonds (distance) P-C4' energy: -137.205 flat angles C4'-P-C4' energy: -166.524 flat angles P-C4'-P energy: -113.474 tors. eta vs tors. theta energy: -236.005 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2691.450699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.450699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.784516 (E_RNA) where: Base-Base interactions energy: -1905.387 where: short stacking energy: -787.603 Base-Backbone interact. energy: -1.559 local terms energy: -786.838748 where: bonds (distance) C4'-P energy: -141.942 bonds (distance) P-C4' energy: -131.571 flat angles C4'-P-C4' energy: -171.139 flat angles P-C4'-P energy: -107.277 tors. eta vs tors. theta energy: -234.909 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2627.479933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.479933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.003142 (E_RNA) where: Base-Base interactions energy: -1908.151 where: short stacking energy: -806.260 Base-Backbone interact. energy: -0.347 local terms energy: -728.504763 where: bonds (distance) C4'-P energy: -117.884 bonds (distance) P-C4' energy: -116.706 flat angles C4'-P-C4' energy: -156.841 flat angles P-C4'-P energy: -101.103 tors. eta vs tors. theta energy: -235.971 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: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -2525.484125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.484125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.978651 (E_RNA) where: Base-Base interactions energy: -1828.973 where: short stacking energy: -735.838 Base-Backbone interact. energy: -0.152 local terms energy: -701.853236 where: bonds (distance) C4'-P energy: -108.723 bonds (distance) P-C4' energy: -122.130 flat angles C4'-P-C4' energy: -165.752 flat angles P-C4'-P energy: -81.454 tors. eta vs tors. theta energy: -223.794 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: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -2418.590384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.590384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.460959 (E_RNA) where: Base-Base interactions energy: -1689.379 where: short stacking energy: -719.679 Base-Backbone interact. energy: -3.882 local terms energy: -733.199123 where: bonds (distance) C4'-P energy: -135.567 bonds (distance) P-C4' energy: -132.295 flat angles C4'-P-C4' energy: -157.009 flat angles P-C4'-P energy: -95.663 tors. eta vs tors. theta energy: -212.665 Dist. restrs. and SS energy: 7.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -2423.386360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.386360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.167218 (E_RNA) where: Base-Base interactions energy: -1764.912 where: short stacking energy: -713.575 Base-Backbone interact. energy: -2.693 local terms energy: -657.562277 where: bonds (distance) C4'-P energy: -112.249 bonds (distance) P-C4' energy: -110.316 flat angles C4'-P-C4' energy: -155.750 flat angles P-C4'-P energy: -84.281 tors. eta vs tors. theta energy: -194.966 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -2276.614609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.614609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.304955 (E_RNA) where: Base-Base interactions energy: -1604.047 where: short stacking energy: -670.485 Base-Backbone interact. energy: 0.581 local terms energy: -679.838964 where: bonds (distance) C4'-P energy: -108.318 bonds (distance) P-C4' energy: -136.694 flat angles C4'-P-C4' energy: -135.074 flat angles P-C4'-P energy: -100.138 tors. eta vs tors. theta energy: -199.614 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -2307.253880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.253880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.489948 (E_RNA) where: Base-Base interactions energy: -1657.997 where: short stacking energy: -675.063 Base-Backbone interact. energy: 0.354 local terms energy: -653.846865 where: bonds (distance) C4'-P energy: -105.091 bonds (distance) P-C4' energy: -128.180 flat angles C4'-P-C4' energy: -147.985 flat angles P-C4'-P energy: -69.154 tors. eta vs tors. theta energy: -203.437 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -2183.869289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.869289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.370973 (E_RNA) where: Base-Base interactions energy: -1537.884 where: short stacking energy: -621.597 Base-Backbone interact. energy: 5.147 local terms energy: -660.634172 where: bonds (distance) C4'-P energy: -113.154 bonds (distance) P-C4' energy: -124.061 flat angles C4'-P-C4' energy: -135.019 flat angles P-C4'-P energy: -91.164 tors. eta vs tors. theta energy: -197.235 Dist. restrs. and SS energy: 9.502 (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: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2784.132621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.132621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.783255 (E_RNA) where: Base-Base interactions energy: -1975.076 where: short stacking energy: -839.061 Base-Backbone interact. energy: -1.288 local terms energy: -814.419327 where: bonds (distance) C4'-P energy: -143.462 bonds (distance) P-C4' energy: -143.471 flat angles C4'-P-C4' energy: -167.525 flat angles P-C4'-P energy: -112.545 tors. eta vs tors. theta energy: -247.416 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: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2719.784676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.784676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.469029 (E_RNA) where: Base-Base interactions energy: -1933.493 where: short stacking energy: -808.531 Base-Backbone interact. energy: -2.229 local terms energy: -786.746738 where: bonds (distance) C4'-P energy: -140.016 bonds (distance) P-C4' energy: -146.151 flat angles C4'-P-C4' energy: -162.733 flat angles P-C4'-P energy: -109.501 tors. eta vs tors. theta energy: -228.346 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2699.743512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.743512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.468191 (E_RNA) where: Base-Base interactions energy: -1924.898 where: short stacking energy: -807.840 Base-Backbone interact. energy: -0.615 local terms energy: -776.955392 where: bonds (distance) C4'-P energy: -129.795 bonds (distance) P-C4' energy: -131.350 flat angles C4'-P-C4' energy: -166.000 flat angles P-C4'-P energy: -117.964 tors. eta vs tors. theta energy: -231.846 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2611.975937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.975937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.494723 (E_RNA) where: Base-Base interactions energy: -1870.383 where: short stacking energy: -803.585 Base-Backbone interact. energy: -1.593 local terms energy: -749.518310 where: bonds (distance) C4'-P energy: -119.243 bonds (distance) P-C4' energy: -116.707 flat angles C4'-P-C4' energy: -167.515 flat angles P-C4'-P energy: -109.740 tors. eta vs tors. theta energy: -236.313 Dist. restrs. and SS energy: 9.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -2528.615572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.615572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.866491 (E_RNA) where: Base-Base interactions energy: -1817.666 where: short stacking energy: -740.376 Base-Backbone interact. energy: -0.513 local terms energy: -715.687690 where: bonds (distance) C4'-P energy: -126.780 bonds (distance) P-C4' energy: -132.486 flat angles C4'-P-C4' energy: -145.679 flat angles P-C4'-P energy: -84.265 tors. eta vs tors. theta energy: -226.477 Dist. restrs. and SS energy: 5.251 (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: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -2478.285039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.285039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.114158 (E_RNA) where: Base-Base interactions energy: -1804.913 where: short stacking energy: -748.020 Base-Backbone interact. energy: -3.479 local terms energy: -675.721531 where: bonds (distance) C4'-P energy: -113.471 bonds (distance) P-C4' energy: -113.149 flat angles C4'-P-C4' energy: -152.265 flat angles P-C4'-P energy: -80.790 tors. eta vs tors. theta energy: -216.046 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -2406.952927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.952927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.253083 (E_RNA) where: Base-Base interactions energy: -1739.250 where: short stacking energy: -715.188 Base-Backbone interact. energy: -1.290 local terms energy: -675.713008 where: bonds (distance) C4'-P energy: -108.590 bonds (distance) P-C4' energy: -130.191 flat angles C4'-P-C4' energy: -147.299 flat angles P-C4'-P energy: -84.807 tors. eta vs tors. theta energy: -204.826 Dist. restrs. and SS energy: 9.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -2336.261806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.261806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.793749 (E_RNA) where: Base-Base interactions energy: -1719.718 where: short stacking energy: -709.418 Base-Backbone interact. energy: -0.104 local terms energy: -625.971601 where: bonds (distance) C4'-P energy: -95.290 bonds (distance) P-C4' energy: -112.230 flat angles C4'-P-C4' energy: -126.857 flat angles P-C4'-P energy: -88.585 tors. eta vs tors. theta energy: -203.010 Dist. restrs. and SS energy: 9.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -2250.752420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.752420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.670036 (E_RNA) where: Base-Base interactions energy: -1636.078 where: short stacking energy: -639.022 Base-Backbone interact. energy: 0.004 local terms energy: -620.596324 where: bonds (distance) C4'-P energy: -89.088 bonds (distance) P-C4' energy: -99.773 flat angles C4'-P-C4' energy: -141.417 flat angles P-C4'-P energy: -99.512 tors. eta vs tors. theta energy: -190.806 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -2135.112575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.112575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.990055 (E_RNA) where: Base-Base interactions energy: -1539.568 where: short stacking energy: -626.022 Base-Backbone interact. energy: -4.501 local terms energy: -603.921052 where: bonds (distance) C4'-P energy: -109.405 bonds (distance) P-C4' energy: -92.713 flat angles C4'-P-C4' energy: -125.704 flat angles P-C4'-P energy: -93.589 tors. eta vs tors. theta energy: -182.510 Dist. restrs. and SS energy: 12.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2801.576207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.576207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.777252 (E_RNA) where: Base-Base interactions energy: -1982.061 where: short stacking energy: -841.053 Base-Backbone interact. energy: -1.935 local terms energy: -823.781348 where: bonds (distance) C4'-P energy: -153.384 bonds (distance) P-C4' energy: -148.112 flat angles C4'-P-C4' energy: -161.397 flat angles P-C4'-P energy: -114.221 tors. eta vs tors. theta energy: -246.667 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2742.986434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.986434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.444011 (E_RNA) where: Base-Base interactions energy: -1964.280 where: short stacking energy: -823.414 Base-Backbone interact. energy: -0.772 local terms energy: -782.391574 where: bonds (distance) C4'-P energy: -128.604 bonds (distance) P-C4' energy: -144.199 flat angles C4'-P-C4' energy: -162.170 flat angles P-C4'-P energy: -110.247 tors. eta vs tors. theta energy: -237.171 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2694.494542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.494542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.192290 (E_RNA) where: Base-Base interactions energy: -1914.088 where: short stacking energy: -783.322 Base-Backbone interact. energy: -4.102 local terms energy: -788.002735 where: bonds (distance) C4'-P energy: -135.516 bonds (distance) P-C4' energy: -142.022 flat angles C4'-P-C4' energy: -155.643 flat angles P-C4'-P energy: -112.317 tors. eta vs tors. theta energy: -242.504 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: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2669.403430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.403430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.073965 (E_RNA) where: Base-Base interactions energy: -1873.364 where: short stacking energy: -797.547 Base-Backbone interact. energy: -1.870 local terms energy: -797.840487 where: bonds (distance) C4'-P energy: -137.028 bonds (distance) P-C4' energy: -139.283 flat angles C4'-P-C4' energy: -165.666 flat angles P-C4'-P energy: -119.876 tors. eta vs tors. theta energy: -235.988 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -2554.234038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.234038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.611491 (E_RNA) where: Base-Base interactions energy: -1830.751 where: short stacking energy: -751.853 Base-Backbone interact. energy: -2.164 local terms energy: -726.695934 where: bonds (distance) C4'-P energy: -128.737 bonds (distance) P-C4' energy: -113.123 flat angles C4'-P-C4' energy: -156.502 flat angles P-C4'-P energy: -101.504 tors. eta vs tors. theta energy: -226.830 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -2477.554417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.554417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.028008 (E_RNA) where: Base-Base interactions energy: -1770.195 where: short stacking energy: -746.086 Base-Backbone interact. energy: -1.230 local terms energy: -713.603173 where: bonds (distance) C4'-P energy: -131.085 bonds (distance) P-C4' energy: -120.986 flat angles C4'-P-C4' energy: -151.456 flat angles P-C4'-P energy: -94.047 tors. eta vs tors. theta energy: -216.029 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -2361.274863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.274863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.771251 (E_RNA) where: Base-Base interactions energy: -1690.543 where: short stacking energy: -708.649 Base-Backbone interact. energy: 2.557 local terms energy: -675.785177 where: bonds (distance) C4'-P energy: -118.473 bonds (distance) P-C4' energy: -111.181 flat angles C4'-P-C4' energy: -142.278 flat angles P-C4'-P energy: -96.664 tors. eta vs tors. theta energy: -207.190 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -2376.645320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.645320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.325548 (E_RNA) where: Base-Base interactions energy: -1704.502 where: short stacking energy: -700.928 Base-Backbone interact. energy: -4.196 local terms energy: -676.627677 where: bonds (distance) C4'-P energy: -117.275 bonds (distance) P-C4' energy: -108.915 flat angles C4'-P-C4' energy: -139.939 flat angles P-C4'-P energy: -99.530 tors. eta vs tors. theta energy: -210.968 Dist. restrs. and SS energy: 8.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -2245.046640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.046640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.289092 (E_RNA) where: Base-Base interactions energy: -1603.297 where: short stacking energy: -646.788 Base-Backbone interact. energy: 1.488 local terms energy: -655.480298 where: bonds (distance) C4'-P energy: -116.684 bonds (distance) P-C4' energy: -125.716 flat angles C4'-P-C4' energy: -135.696 flat angles P-C4'-P energy: -90.916 tors. eta vs tors. theta energy: -186.468 Dist. restrs. and SS energy: 12.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -2141.253919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.253919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.805578 (E_RNA) where: Base-Base interactions energy: -1546.378 where: short stacking energy: -643.499 Base-Backbone interact. energy: -4.035 local terms energy: -599.392525 where: bonds (distance) C4'-P energy: -112.101 bonds (distance) P-C4' energy: -101.857 flat angles C4'-P-C4' energy: -126.298 flat angles P-C4'-P energy: -69.877 tors. eta vs tors. theta energy: -189.260 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2800.224320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.224320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.642982 (E_RNA) where: Base-Base interactions energy: -2022.098 where: short stacking energy: -867.421 Base-Backbone interact. energy: -2.579 local terms energy: -781.965801 where: bonds (distance) C4'-P energy: -129.796 bonds (distance) P-C4' energy: -151.643 flat angles C4'-P-C4' energy: -161.975 flat angles P-C4'-P energy: -101.173 tors. eta vs tors. theta energy: -237.378 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2712.944705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.944705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.373730 (E_RNA) where: Base-Base interactions energy: -1922.879 where: short stacking energy: -805.715 Base-Backbone interact. energy: -2.489 local terms energy: -793.005388 where: bonds (distance) C4'-P energy: -136.997 bonds (distance) P-C4' energy: -138.555 flat angles C4'-P-C4' energy: -164.422 flat angles P-C4'-P energy: -117.832 tors. eta vs tors. theta energy: -235.200 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2649.931995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.931995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.364116 (E_RNA) where: Base-Base interactions energy: -1896.293 where: short stacking energy: -789.719 Base-Backbone interact. energy: -1.558 local terms energy: -760.513049 where: bonds (distance) C4'-P energy: -107.732 bonds (distance) P-C4' energy: -132.173 flat angles C4'-P-C4' energy: -174.198 flat angles P-C4'-P energy: -116.067 tors. eta vs tors. theta energy: -230.343 Dist. restrs. and SS energy: 8.432 (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: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2683.702363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.702363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.734252 (E_RNA) where: Base-Base interactions energy: -1920.239 where: short stacking energy: -797.252 Base-Backbone interact. energy: -3.920 local terms energy: -762.575386 where: bonds (distance) C4'-P energy: -122.609 bonds (distance) P-C4' energy: -123.710 flat angles C4'-P-C4' energy: -158.360 flat angles P-C4'-P energy: -111.466 tors. eta vs tors. theta energy: -246.431 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -2556.633452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.633452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.257928 (E_RNA) where: Base-Base interactions energy: -1839.445 where: short stacking energy: -766.855 Base-Backbone interact. energy: -0.629 local terms energy: -722.184386 where: bonds (distance) C4'-P energy: -117.473 bonds (distance) P-C4' energy: -121.897 flat angles C4'-P-C4' energy: -153.447 flat angles P-C4'-P energy: -101.031 tors. eta vs tors. theta energy: -228.336 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: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -2445.163636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.163636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.277986 (E_RNA) where: Base-Base interactions energy: -1756.775 where: short stacking energy: -701.067 Base-Backbone interact. energy: 6.580 local terms energy: -699.083208 where: bonds (distance) C4'-P energy: -119.975 bonds (distance) P-C4' energy: -128.504 flat angles C4'-P-C4' energy: -149.767 flat angles P-C4'-P energy: -104.298 tors. eta vs tors. theta energy: -196.539 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -2395.005400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.005400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.134494 (E_RNA) where: Base-Base interactions energy: -1713.262 where: short stacking energy: -705.080 Base-Backbone interact. energy: -1.621 local terms energy: -686.251901 where: bonds (distance) C4'-P energy: -110.068 bonds (distance) P-C4' energy: -124.769 flat angles C4'-P-C4' energy: -145.739 flat angles P-C4'-P energy: -96.377 tors. eta vs tors. theta energy: -209.299 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: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -2370.088136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.088136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.761668 (E_RNA) where: Base-Base interactions energy: -1723.461 where: short stacking energy: -707.688 Base-Backbone interact. energy: -1.111 local terms energy: -651.189384 where: bonds (distance) C4'-P energy: -114.653 bonds (distance) P-C4' energy: -100.615 flat angles C4'-P-C4' energy: -147.005 flat angles P-C4'-P energy: -87.413 tors. eta vs tors. theta energy: -201.503 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -2256.382692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.382692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.974609 (E_RNA) where: Base-Base interactions energy: -1625.208 where: short stacking energy: -673.265 Base-Backbone interact. energy: 12.665 local terms energy: -653.431827 where: bonds (distance) C4'-P energy: -115.001 bonds (distance) P-C4' energy: -117.708 flat angles C4'-P-C4' energy: -137.906 flat angles P-C4'-P energy: -75.962 tors. eta vs tors. theta energy: -206.855 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: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -2136.428896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.428896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.288491 (E_RNA) where: Base-Base interactions energy: -1549.078 where: short stacking energy: -632.314 Base-Backbone interact. energy: -2.368 local terms energy: -599.842526 where: bonds (distance) C4'-P energy: -98.986 bonds (distance) P-C4' energy: -102.200 flat angles C4'-P-C4' energy: -139.134 flat angles P-C4'-P energy: -83.733 tors. eta vs tors. theta energy: -175.789 Dist. restrs. and SS energy: 14.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2762.962275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.962275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.699905 (E_RNA) where: Base-Base interactions energy: -1980.483 where: short stacking energy: -821.990 Base-Backbone interact. energy: -1.545 local terms energy: -786.671570 where: bonds (distance) C4'-P energy: -137.927 bonds (distance) P-C4' energy: -144.614 flat angles C4'-P-C4' energy: -158.937 flat angles P-C4'-P energy: -111.315 tors. eta vs tors. theta energy: -233.878 Dist. restrs. and SS energy: 5.738 (S_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: 394 Temperature: 0.950000 Total energy: -2735.544857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.544857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.036483 (E_RNA) where: Base-Base interactions energy: -1929.453 where: short stacking energy: -807.354 Base-Backbone interact. energy: -3.953 local terms energy: -806.631000 where: bonds (distance) C4'-P energy: -137.313 bonds (distance) P-C4' energy: -142.438 flat angles C4'-P-C4' energy: -172.810 flat angles P-C4'-P energy: -114.056 tors. eta vs tors. theta energy: -240.014 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2632.939481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.939481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.384666 (E_RNA) where: Base-Base interactions energy: -1903.988 where: short stacking energy: -807.231 Base-Backbone interact. energy: -1.679 local terms energy: -736.717594 where: bonds (distance) C4'-P energy: -131.104 bonds (distance) P-C4' energy: -124.058 flat angles C4'-P-C4' energy: -148.903 flat angles P-C4'-P energy: -98.788 tors. eta vs tors. theta energy: -233.866 Dist. restrs. and SS energy: 9.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2660.540080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.540080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.749571 (E_RNA) where: Base-Base interactions energy: -1895.635 where: short stacking energy: -798.263 Base-Backbone interact. energy: -1.790 local terms energy: -767.324899 where: bonds (distance) C4'-P energy: -141.701 bonds (distance) P-C4' energy: -111.102 flat angles C4'-P-C4' energy: -154.991 flat angles P-C4'-P energy: -114.932 tors. eta vs tors. theta energy: -244.599 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: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -2579.831184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.831184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.141868 (E_RNA) where: Base-Base interactions energy: -1839.018 where: short stacking energy: -747.991 Base-Backbone interact. energy: -2.258 local terms energy: -742.866692 where: bonds (distance) C4'-P energy: -129.409 bonds (distance) P-C4' energy: -122.818 flat angles C4'-P-C4' energy: -162.419 flat angles P-C4'-P energy: -103.979 tors. eta vs tors. theta energy: -224.241 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -2425.632774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.632774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.021997 (E_RNA) where: Base-Base interactions energy: -1760.735 where: short stacking energy: -720.141 Base-Backbone interact. energy: -4.539 local terms energy: -664.748101 where: bonds (distance) C4'-P energy: -101.328 bonds (distance) P-C4' energy: -124.030 flat angles C4'-P-C4' energy: -149.417 flat angles P-C4'-P energy: -76.777 tors. eta vs tors. theta energy: -213.196 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: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -2390.795798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.795798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.721952 (E_RNA) where: Base-Base interactions energy: -1740.577 where: short stacking energy: -693.265 Base-Backbone interact. energy: -2.675 local terms energy: -654.469683 where: bonds (distance) C4'-P energy: -123.430 bonds (distance) P-C4' energy: -125.360 flat angles C4'-P-C4' energy: -129.602 flat angles P-C4'-P energy: -77.770 tors. eta vs tors. theta energy: -198.308 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -2309.437088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.437088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.084541 (E_RNA) where: Base-Base interactions energy: -1675.684 where: short stacking energy: -683.066 Base-Backbone interact. energy: -4.083 local terms energy: -635.317744 where: bonds (distance) C4'-P energy: -94.732 bonds (distance) P-C4' energy: -120.769 flat angles C4'-P-C4' energy: -139.485 flat angles P-C4'-P energy: -78.743 tors. eta vs tors. theta energy: -201.590 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -2229.640267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.640267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.878568 (E_RNA) where: Base-Base interactions energy: -1616.381 where: short stacking energy: -663.893 Base-Backbone interact. energy: -0.773 local terms energy: -622.724222 where: bonds (distance) C4'-P energy: -107.988 bonds (distance) P-C4' energy: -99.013 flat angles C4'-P-C4' energy: -123.816 flat angles P-C4'-P energy: -96.425 tors. eta vs tors. theta energy: -195.483 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -2103.384957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.384957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.489938 (E_RNA) where: Base-Base interactions energy: -1527.659 where: short stacking energy: -622.543 Base-Backbone interact. energy: -2.550 local terms energy: -584.280306 where: bonds (distance) C4'-P energy: -105.802 bonds (distance) P-C4' energy: -91.026 flat angles C4'-P-C4' energy: -123.437 flat angles P-C4'-P energy: -86.782 tors. eta vs tors. theta energy: -177.233 Dist. restrs. and SS energy: 11.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2766.137904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.137904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.348912 (E_RNA) where: Base-Base interactions energy: -1943.921 where: short stacking energy: -826.446 Base-Backbone interact. energy: -3.181 local terms energy: -821.246871 where: bonds (distance) C4'-P energy: -148.380 bonds (distance) P-C4' energy: -146.893 flat angles C4'-P-C4' energy: -170.373 flat angles P-C4'-P energy: -118.467 tors. eta vs tors. theta energy: -237.134 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2746.293215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.293215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.240334 (E_RNA) where: Base-Base interactions energy: -1952.948 where: short stacking energy: -807.262 Base-Backbone interact. energy: -2.035 local terms energy: -797.257471 where: bonds (distance) C4'-P energy: -134.904 bonds (distance) P-C4' energy: -143.784 flat angles C4'-P-C4' energy: -177.923 flat angles P-C4'-P energy: -99.671 tors. eta vs tors. theta energy: -240.975 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2638.680461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.680461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.444690 (E_RNA) where: Base-Base interactions energy: -1910.703 where: short stacking energy: -785.396 Base-Backbone interact. energy: -3.177 local terms energy: -735.564774 where: bonds (distance) C4'-P energy: -123.105 bonds (distance) P-C4' energy: -133.177 flat angles C4'-P-C4' energy: -151.469 flat angles P-C4'-P energy: -100.762 tors. eta vs tors. theta energy: -227.053 Dist. restrs. and SS energy: 10.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2638.435165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.435165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.882841 (E_RNA) where: Base-Base interactions energy: -1870.281 where: short stacking energy: -813.252 Base-Backbone interact. energy: -1.335 local terms energy: -770.267206 where: bonds (distance) C4'-P energy: -137.275 bonds (distance) P-C4' energy: -130.123 flat angles C4'-P-C4' energy: -164.031 flat angles P-C4'-P energy: -103.561 tors. eta vs tors. theta energy: -235.277 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -2551.035274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.035274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.021537 (E_RNA) where: Base-Base interactions energy: -1822.309 where: short stacking energy: -755.627 Base-Backbone interact. energy: -1.996 local terms energy: -732.716876 where: bonds (distance) C4'-P energy: -125.905 bonds (distance) P-C4' energy: -128.768 flat angles C4'-P-C4' energy: -153.833 flat angles P-C4'-P energy: -100.897 tors. eta vs tors. theta energy: -223.314 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: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -2458.256519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.256519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.649438 (E_RNA) where: Base-Base interactions energy: -1740.151 where: short stacking energy: -740.133 Base-Backbone interact. energy: -0.208 local terms energy: -721.290678 where: bonds (distance) C4'-P energy: -122.492 bonds (distance) P-C4' energy: -126.126 flat angles C4'-P-C4' energy: -148.139 flat angles P-C4'-P energy: -105.052 tors. eta vs tors. theta energy: -219.482 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -2381.505968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.505968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.852187 (E_RNA) where: Base-Base interactions energy: -1718.924 where: short stacking energy: -689.977 Base-Backbone interact. energy: 0.483 local terms energy: -666.411535 where: bonds (distance) C4'-P energy: -107.229 bonds (distance) P-C4' energy: -117.970 flat angles C4'-P-C4' energy: -142.894 flat angles P-C4'-P energy: -85.033 tors. eta vs tors. theta energy: -213.285 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -2281.652704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.652704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.891795 (E_RNA) where: Base-Base interactions energy: -1655.978 where: short stacking energy: -675.174 Base-Backbone interact. energy: -1.438 local terms energy: -627.476104 where: bonds (distance) C4'-P energy: -100.679 bonds (distance) P-C4' energy: -105.335 flat angles C4'-P-C4' energy: -142.485 flat angles P-C4'-P energy: -89.366 tors. eta vs tors. theta energy: -189.611 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -2234.890403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.890403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.348750 (E_RNA) where: Base-Base interactions energy: -1620.140 where: short stacking energy: -650.003 Base-Backbone interact. energy: 1.033 local terms energy: -624.241628 where: bonds (distance) C4'-P energy: -101.082 bonds (distance) P-C4' energy: -115.165 flat angles C4'-P-C4' energy: -129.410 flat angles P-C4'-P energy: -81.260 tors. eta vs tors. theta energy: -197.324 Dist. restrs. and SS energy: 8.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -2107.426345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.426345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.268843 (E_RNA) where: Base-Base interactions energy: -1495.238 where: short stacking energy: -605.018 Base-Backbone interact. energy: -1.423 local terms energy: -626.608361 where: bonds (distance) C4'-P energy: -115.487 bonds (distance) P-C4' energy: -118.314 flat angles C4'-P-C4' energy: -142.125 flat angles P-C4'-P energy: -87.298 tors. eta vs tors. theta energy: -163.384 Dist. restrs. and SS energy: 15.842 (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: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2757.283842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.283842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.922799 (E_RNA) where: Base-Base interactions energy: -1952.677 where: short stacking energy: -806.846 Base-Backbone interact. energy: -0.936 local terms energy: -806.309952 where: bonds (distance) C4'-P energy: -142.364 bonds (distance) P-C4' energy: -143.193 flat angles C4'-P-C4' energy: -167.778 flat angles P-C4'-P energy: -113.912 tors. eta vs tors. theta energy: -239.063 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2728.712540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.712540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.980948 (E_RNA) where: Base-Base interactions energy: -1922.086 where: short stacking energy: -798.177 Base-Backbone interact. energy: -0.784 local terms energy: -811.111081 where: bonds (distance) C4'-P energy: -135.387 bonds (distance) P-C4' energy: -145.068 flat angles C4'-P-C4' energy: -165.564 flat angles P-C4'-P energy: -119.481 tors. eta vs tors. theta energy: -245.612 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: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2678.550791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.550791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.205444 (E_RNA) where: Base-Base interactions energy: -1922.905 where: short stacking energy: -791.531 Base-Backbone interact. energy: -1.734 local terms energy: -762.566554 where: bonds (distance) C4'-P energy: -134.863 bonds (distance) P-C4' energy: -137.919 flat angles C4'-P-C4' energy: -145.525 flat angles P-C4'-P energy: -110.890 tors. eta vs tors. theta energy: -233.369 Dist. restrs. and SS energy: 8.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2632.387527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.387527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.865857 (E_RNA) where: Base-Base interactions energy: -1872.997 where: short stacking energy: -802.978 Base-Backbone interact. energy: 2.326 local terms energy: -766.195476 where: bonds (distance) C4'-P energy: -132.762 bonds (distance) P-C4' energy: -122.729 flat angles C4'-P-C4' energy: -171.399 flat angles P-C4'-P energy: -95.394 tors. eta vs tors. theta energy: -243.911 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2483.402676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.402676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.512348 (E_RNA) where: Base-Base interactions energy: -1780.247 where: short stacking energy: -744.346 Base-Backbone interact. energy: -1.150 local terms energy: -706.115351 where: bonds (distance) C4'-P energy: -124.424 bonds (distance) P-C4' energy: -120.557 flat angles C4'-P-C4' energy: -158.667 flat angles P-C4'-P energy: -95.749 tors. eta vs tors. theta energy: -206.718 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -2475.281172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.281172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.261286 (E_RNA) where: Base-Base interactions energy: -1792.805 where: short stacking energy: -747.841 Base-Backbone interact. energy: 4.355 local terms energy: -689.811613 where: bonds (distance) C4'-P energy: -123.940 bonds (distance) P-C4' energy: -113.178 flat angles C4'-P-C4' energy: -147.541 flat angles P-C4'-P energy: -94.099 tors. eta vs tors. theta energy: -211.054 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -2426.941020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.941020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.716677 (E_RNA) where: Base-Base interactions energy: -1784.773 where: short stacking energy: -720.900 Base-Backbone interact. energy: -1.415 local terms energy: -644.528199 where: bonds (distance) C4'-P energy: -107.497 bonds (distance) P-C4' energy: -107.999 flat angles C4'-P-C4' energy: -144.953 flat angles P-C4'-P energy: -74.199 tors. eta vs tors. theta energy: -209.881 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -2300.566999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.566999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.934457 (E_RNA) where: Base-Base interactions energy: -1641.092 where: short stacking energy: -684.660 Base-Backbone interact. energy: -3.419 local terms energy: -663.423796 where: bonds (distance) C4'-P energy: -120.094 bonds (distance) P-C4' energy: -108.725 flat angles C4'-P-C4' energy: -143.990 flat angles P-C4'-P energy: -89.904 tors. eta vs tors. theta energy: -200.710 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -2202.902994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.902994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.300089 (E_RNA) where: Base-Base interactions energy: -1586.083 where: short stacking energy: -669.234 Base-Backbone interact. energy: 0.619 local terms energy: -629.835842 where: bonds (distance) C4'-P energy: -103.631 bonds (distance) P-C4' energy: -106.777 flat angles C4'-P-C4' energy: -136.311 flat angles P-C4'-P energy: -77.206 tors. eta vs tors. theta energy: -205.911 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: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -2129.299487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.299487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.424329 (E_RNA) where: Base-Base interactions energy: -1512.432 where: short stacking energy: -631.600 Base-Backbone interact. energy: -1.947 local terms energy: -625.045037 where: bonds (distance) C4'-P energy: -100.671 bonds (distance) P-C4' energy: -116.543 flat angles C4'-P-C4' energy: -139.559 flat angles P-C4'-P energy: -87.384 tors. eta vs tors. theta energy: -180.887 Dist. restrs. and SS energy: 10.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2781.068622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.068622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.049820 (E_RNA) where: Base-Base interactions energy: -1977.342 where: short stacking energy: -848.467 Base-Backbone interact. energy: -1.137 local terms energy: -806.570093 where: bonds (distance) C4'-P energy: -139.100 bonds (distance) P-C4' energy: -133.442 flat angles C4'-P-C4' energy: -165.666 flat angles P-C4'-P energy: -126.483 tors. eta vs tors. theta energy: -241.880 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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2738.961497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.961497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.362473 (E_RNA) where: Base-Base interactions energy: -1951.006 where: short stacking energy: -824.367 Base-Backbone interact. energy: -2.639 local terms energy: -787.717133 where: bonds (distance) C4'-P energy: -137.665 bonds (distance) P-C4' energy: -121.991 flat angles C4'-P-C4' energy: -165.412 flat angles P-C4'-P energy: -117.822 tors. eta vs tors. theta energy: -244.827 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2661.259579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.259579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.447442 (E_RNA) where: Base-Base interactions energy: -1890.177 where: short stacking energy: -799.412 Base-Backbone interact. energy: -2.202 local terms energy: -777.068607 where: bonds (distance) C4'-P energy: -134.924 bonds (distance) P-C4' energy: -144.353 flat angles C4'-P-C4' energy: -164.015 flat angles P-C4'-P energy: -105.117 tors. eta vs tors. theta energy: -228.659 Dist. restrs. and SS energy: 8.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2627.344333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.344333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.006281 (E_RNA) where: Base-Base interactions energy: -1865.034 where: short stacking energy: -793.426 Base-Backbone interact. energy: -1.599 local terms energy: -763.373019 where: bonds (distance) C4'-P energy: -126.614 bonds (distance) P-C4' energy: -141.940 flat angles C4'-P-C4' energy: -157.500 flat angles P-C4'-P energy: -97.041 tors. eta vs tors. theta energy: -240.278 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2502.083707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.083707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.450139 (E_RNA) where: Base-Base interactions energy: -1776.442 where: short stacking energy: -745.798 Base-Backbone interact. energy: -2.639 local terms energy: -729.369337 where: bonds (distance) C4'-P energy: -122.280 bonds (distance) P-C4' energy: -138.606 flat angles C4'-P-C4' energy: -155.372 flat angles P-C4'-P energy: -97.050 tors. eta vs tors. theta energy: -216.062 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -2512.590299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.590299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.557220 (E_RNA) where: Base-Base interactions energy: -1814.510 where: short stacking energy: -766.281 Base-Backbone interact. energy: -2.746 local terms energy: -698.300618 where: bonds (distance) C4'-P energy: -102.491 bonds (distance) P-C4' energy: -127.708 flat angles C4'-P-C4' energy: -151.401 flat angles P-C4'-P energy: -95.930 tors. eta vs tors. theta energy: -220.770 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -2377.955215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.955215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.014806 (E_RNA) where: Base-Base interactions energy: -1712.866 where: short stacking energy: -701.806 Base-Backbone interact. energy: -0.338 local terms energy: -668.811317 where: bonds (distance) C4'-P energy: -124.760 bonds (distance) P-C4' energy: -101.798 flat angles C4'-P-C4' energy: -149.809 flat angles P-C4'-P energy: -88.841 tors. eta vs tors. theta energy: -203.604 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -2300.489417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.489417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.615350 (E_RNA) where: Base-Base interactions energy: -1680.402 where: short stacking energy: -692.646 Base-Backbone interact. energy: -2.465 local terms energy: -628.748424 where: bonds (distance) C4'-P energy: -105.330 bonds (distance) P-C4' energy: -111.665 flat angles C4'-P-C4' energy: -137.155 flat angles P-C4'-P energy: -72.503 tors. eta vs tors. theta energy: -202.094 Dist. restrs. and SS energy: 11.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -2212.451725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.451725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.790790 (E_RNA) where: Base-Base interactions energy: -1573.978 where: short stacking energy: -659.857 Base-Backbone interact. energy: -1.611 local terms energy: -646.202334 where: bonds (distance) C4'-P energy: -92.969 bonds (distance) P-C4' energy: -141.396 flat angles C4'-P-C4' energy: -140.971 flat angles P-C4'-P energy: -79.375 tors. eta vs tors. theta energy: -191.490 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: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -2173.781823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.781823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.593913 (E_RNA) where: Base-Base interactions energy: -1568.454 where: short stacking energy: -647.984 Base-Backbone interact. energy: 4.398 local terms energy: -619.538675 where: bonds (distance) C4'-P energy: -105.314 bonds (distance) P-C4' energy: -104.550 flat angles C4'-P-C4' energy: -136.072 flat angles P-C4'-P energy: -77.544 tors. eta vs tors. theta energy: -196.059 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: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2777.032480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.032480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.381358 (E_RNA) where: Base-Base interactions energy: -1971.116 where: short stacking energy: -830.979 Base-Backbone interact. energy: -1.794 local terms energy: -807.471988 where: bonds (distance) C4'-P energy: -150.380 bonds (distance) P-C4' energy: -145.875 flat angles C4'-P-C4' energy: -162.577 flat angles P-C4'-P energy: -115.209 tors. eta vs tors. theta energy: -233.430 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2711.395539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.395539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.164023 (E_RNA) where: Base-Base interactions energy: -1917.555 where: short stacking energy: -823.234 Base-Backbone interact. energy: -1.300 local terms energy: -795.309490 where: bonds (distance) C4'-P energy: -138.415 bonds (distance) P-C4' energy: -135.424 flat angles C4'-P-C4' energy: -163.616 flat angles P-C4'-P energy: -118.829 tors. eta vs tors. theta energy: -239.025 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2685.671919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.671919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.517085 (E_RNA) where: Base-Base interactions energy: -1926.978 where: short stacking energy: -799.303 Base-Backbone interact. energy: -3.598 local terms energy: -764.940915 where: bonds (distance) C4'-P energy: -132.823 bonds (distance) P-C4' energy: -133.898 flat angles C4'-P-C4' energy: -150.435 flat angles P-C4'-P energy: -108.960 tors. eta vs tors. theta energy: -238.825 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: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2635.133835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.133835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.585151 (E_RNA) where: Base-Base interactions energy: -1905.861 where: short stacking energy: -792.838 Base-Backbone interact. energy: -1.392 local terms energy: -730.332992 where: bonds (distance) C4'-P energy: -116.322 bonds (distance) P-C4' energy: -120.942 flat angles C4'-P-C4' energy: -158.574 flat angles P-C4'-P energy: -98.512 tors. eta vs tors. theta energy: -235.983 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2574.352375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.352375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.521100 (E_RNA) where: Base-Base interactions energy: -1831.671 where: short stacking energy: -788.731 Base-Backbone interact. energy: -0.411 local terms energy: -746.439573 where: bonds (distance) C4'-P energy: -130.719 bonds (distance) P-C4' energy: -124.685 flat angles C4'-P-C4' energy: -152.142 flat angles P-C4'-P energy: -110.214 tors. eta vs tors. theta energy: -228.680 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -2492.711392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.711392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.883861 (E_RNA) where: Base-Base interactions energy: -1762.646 where: short stacking energy: -732.253 Base-Backbone interact. energy: -0.999 local terms energy: -733.238333 where: bonds (distance) C4'-P energy: -109.970 bonds (distance) P-C4' energy: -154.337 flat angles C4'-P-C4' energy: -154.696 flat angles P-C4'-P energy: -93.254 tors. eta vs tors. theta energy: -220.981 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -2389.115631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.115631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.377954 (E_RNA) where: Base-Base interactions energy: -1711.775 where: short stacking energy: -692.540 Base-Backbone interact. energy: -2.830 local terms energy: -677.773488 where: bonds (distance) C4'-P energy: -116.325 bonds (distance) P-C4' energy: -119.978 flat angles C4'-P-C4' energy: -138.259 flat angles P-C4'-P energy: -91.914 tors. eta vs tors. theta energy: -211.297 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: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -2288.685545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.685545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.809902 (E_RNA) where: Base-Base interactions energy: -1674.106 where: short stacking energy: -667.209 Base-Backbone interact. energy: -1.279 local terms energy: -620.424983 where: bonds (distance) C4'-P energy: -121.790 bonds (distance) P-C4' energy: -111.891 flat angles C4'-P-C4' energy: -129.686 flat angles P-C4'-P energy: -65.144 tors. eta vs tors. theta energy: -191.913 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -2204.294014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.294014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.660740 (E_RNA) where: Base-Base interactions energy: -1600.404 where: short stacking energy: -666.591 Base-Backbone interact. energy: -0.774 local terms energy: -615.483469 where: bonds (distance) C4'-P energy: -107.647 bonds (distance) P-C4' energy: -99.802 flat angles C4'-P-C4' energy: -144.745 flat angles P-C4'-P energy: -72.503 tors. eta vs tors. theta energy: -190.786 Dist. restrs. and SS energy: 12.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -2190.986933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.986933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.021378 (E_RNA) where: Base-Base interactions energy: -1577.066 where: short stacking energy: -664.479 Base-Backbone interact. energy: -3.599 local terms energy: -620.356587 where: bonds (distance) C4'-P energy: -101.610 bonds (distance) P-C4' energy: -96.445 flat angles C4'-P-C4' energy: -142.573 flat angles P-C4'-P energy: -86.085 tors. eta vs tors. theta energy: -193.644 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2800.827194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.827194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.326071 (E_RNA) where: Base-Base interactions energy: -1993.617 where: short stacking energy: -831.944 Base-Backbone interact. energy: -2.728 local terms energy: -806.980992 where: bonds (distance) C4'-P energy: -142.928 bonds (distance) P-C4' energy: -145.154 flat angles C4'-P-C4' energy: -171.482 flat angles P-C4'-P energy: -115.396 tors. eta vs tors. theta energy: -232.021 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2723.365950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.365950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.148293 (E_RNA) where: Base-Base interactions energy: -1933.752 where: short stacking energy: -825.803 Base-Backbone interact. energy: 0.514 local terms energy: -792.910719 where: bonds (distance) C4'-P energy: -130.002 bonds (distance) P-C4' energy: -129.347 flat angles C4'-P-C4' energy: -167.797 flat angles P-C4'-P energy: -122.103 tors. eta vs tors. theta energy: -243.661 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2685.603659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.603659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.450807 (E_RNA) where: Base-Base interactions energy: -1907.303 where: short stacking energy: -806.845 Base-Backbone interact. energy: -2.705 local terms energy: -784.442592 where: bonds (distance) C4'-P energy: -135.965 bonds (distance) P-C4' energy: -136.956 flat angles C4'-P-C4' energy: -157.206 flat angles P-C4'-P energy: -112.330 tors. eta vs tors. theta energy: -241.986 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2627.128926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.128926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.852898 (E_RNA) where: Base-Base interactions energy: -1855.510 where: short stacking energy: -767.614 Base-Backbone interact. energy: -2.462 local terms energy: -771.881257 where: bonds (distance) C4'-P energy: -127.073 bonds (distance) P-C4' energy: -135.784 flat angles C4'-P-C4' energy: -168.248 flat angles P-C4'-P energy: -112.174 tors. eta vs tors. theta energy: -228.603 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -2597.219696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.219696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.019548 (E_RNA) where: Base-Base interactions energy: -1838.257 where: short stacking energy: -755.325 Base-Backbone interact. energy: -2.466 local terms energy: -759.296761 where: bonds (distance) C4'-P energy: -149.948 bonds (distance) P-C4' energy: -123.956 flat angles C4'-P-C4' energy: -154.816 flat angles P-C4'-P energy: -104.102 tors. eta vs tors. theta energy: -226.475 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -2472.626675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.626675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.199033 (E_RNA) where: Base-Base interactions energy: -1783.114 where: short stacking energy: -738.693 Base-Backbone interact. energy: -1.503 local terms energy: -691.582118 where: bonds (distance) C4'-P energy: -114.307 bonds (distance) P-C4' energy: -126.785 flat angles C4'-P-C4' energy: -148.395 flat angles P-C4'-P energy: -98.692 tors. eta vs tors. theta energy: -203.401 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -2367.697775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.697775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.753408 (E_RNA) where: Base-Base interactions energy: -1701.482 where: short stacking energy: -714.100 Base-Backbone interact. energy: -3.486 local terms energy: -666.785000 where: bonds (distance) C4'-P energy: -116.897 bonds (distance) P-C4' energy: -103.769 flat angles C4'-P-C4' energy: -140.198 flat angles P-C4'-P energy: -99.803 tors. eta vs tors. theta energy: -206.118 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -2294.088857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.088857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.475801 (E_RNA) where: Base-Base interactions energy: -1667.614 where: short stacking energy: -693.249 Base-Backbone interact. energy: 0.883 local terms energy: -636.744640 where: bonds (distance) C4'-P energy: -111.346 bonds (distance) P-C4' energy: -109.982 flat angles C4'-P-C4' energy: -138.247 flat angles P-C4'-P energy: -81.933 tors. eta vs tors. theta energy: -195.236 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -2204.651410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.651410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.413560 (E_RNA) where: Base-Base interactions energy: -1577.232 where: short stacking energy: -667.319 Base-Backbone interact. energy: -0.456 local terms energy: -635.725475 where: bonds (distance) C4'-P energy: -108.368 bonds (distance) P-C4' energy: -108.838 flat angles C4'-P-C4' energy: -148.934 flat angles P-C4'-P energy: -86.285 tors. eta vs tors. theta energy: -183.299 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -2160.065416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.065416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.689287 (E_RNA) where: Base-Base interactions energy: -1573.650 where: short stacking energy: -655.233 Base-Backbone interact. energy: 2.140 local terms energy: -602.179866 where: bonds (distance) C4'-P energy: -92.774 bonds (distance) P-C4' energy: -118.016 flat angles C4'-P-C4' energy: -115.409 flat angles P-C4'-P energy: -79.305 tors. eta vs tors. theta energy: -196.675 Dist. restrs. and SS energy: 13.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2786.875136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.875136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.675007 (E_RNA) where: Base-Base interactions energy: -1988.092 where: short stacking energy: -852.814 Base-Backbone interact. energy: -5.884 local terms energy: -794.699394 where: bonds (distance) C4'-P energy: -153.011 bonds (distance) P-C4' energy: -130.644 flat angles C4'-P-C4' energy: -159.402 flat angles P-C4'-P energy: -115.682 tors. eta vs tors. theta energy: -235.961 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2713.338539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.338539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.789000 (E_RNA) where: Base-Base interactions energy: -1906.327 where: short stacking energy: -789.187 Base-Backbone interact. energy: -1.774 local terms energy: -808.687364 where: bonds (distance) C4'-P energy: -137.908 bonds (distance) P-C4' energy: -142.533 flat angles C4'-P-C4' energy: -163.532 flat angles P-C4'-P energy: -122.697 tors. eta vs tors. theta energy: -242.018 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2673.336940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.336940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.481114 (E_RNA) where: Base-Base interactions energy: -1912.196 where: short stacking energy: -819.466 Base-Backbone interact. energy: -1.958 local terms energy: -769.327489 where: bonds (distance) C4'-P energy: -127.837 bonds (distance) P-C4' energy: -128.525 flat angles C4'-P-C4' energy: -165.610 flat angles P-C4'-P energy: -110.921 tors. eta vs tors. theta energy: -236.434 Dist. restrs. and SS energy: 10.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2617.460536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.460536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.667065 (E_RNA) where: Base-Base interactions energy: -1881.305 where: short stacking energy: -773.106 Base-Backbone interact. energy: -0.347 local terms energy: -738.015004 where: bonds (distance) C4'-P energy: -118.047 bonds (distance) P-C4' energy: -137.528 flat angles C4'-P-C4' energy: -152.562 flat angles P-C4'-P energy: -95.957 tors. eta vs tors. theta energy: -233.921 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -2563.498474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.498474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.710480 (E_RNA) where: Base-Base interactions energy: -1804.933 where: short stacking energy: -751.790 Base-Backbone interact. energy: -2.291 local terms energy: -761.486870 where: bonds (distance) C4'-P energy: -118.672 bonds (distance) P-C4' energy: -136.965 flat angles C4'-P-C4' energy: -157.295 flat angles P-C4'-P energy: -119.653 tors. eta vs tors. theta energy: -228.902 Dist. restrs. and SS energy: 5.212 (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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -2475.142919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.142919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.009608 (E_RNA) where: Base-Base interactions energy: -1769.798 where: short stacking energy: -721.539 Base-Backbone interact. energy: -1.419 local terms energy: -707.792679 where: bonds (distance) C4'-P energy: -126.372 bonds (distance) P-C4' energy: -118.633 flat angles C4'-P-C4' energy: -157.269 flat angles P-C4'-P energy: -96.889 tors. eta vs tors. theta energy: -208.631 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -2411.489001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.489001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.411154 (E_RNA) where: Base-Base interactions energy: -1736.271 where: short stacking energy: -728.885 Base-Backbone interact. energy: -4.162 local terms energy: -674.978135 where: bonds (distance) C4'-P energy: -101.957 bonds (distance) P-C4' energy: -128.276 flat angles C4'-P-C4' energy: -138.772 flat angles P-C4'-P energy: -97.438 tors. eta vs tors. theta energy: -208.536 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -2282.091746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.091746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.123245 (E_RNA) where: Base-Base interactions energy: -1670.673 where: short stacking energy: -681.122 Base-Backbone interact. energy: 0.597 local terms energy: -622.046921 where: bonds (distance) C4'-P energy: -88.679 bonds (distance) P-C4' energy: -120.842 flat angles C4'-P-C4' energy: -136.597 flat angles P-C4'-P energy: -85.720 tors. eta vs tors. theta energy: -190.210 Dist. restrs. and SS energy: 10.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -2237.865454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.865454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.647181 (E_RNA) where: Base-Base interactions energy: -1629.294 where: short stacking energy: -657.024 Base-Backbone interact. energy: 6.122 local terms energy: -622.474932 where: bonds (distance) C4'-P energy: -107.088 bonds (distance) P-C4' energy: -107.264 flat angles C4'-P-C4' energy: -144.940 flat angles P-C4'-P energy: -75.684 tors. eta vs tors. theta energy: -187.499 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -2116.920125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.920125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.197355 (E_RNA) where: Base-Base interactions energy: -1507.939 where: short stacking energy: -625.938 Base-Backbone interact. energy: -1.406 local terms energy: -617.851864 where: bonds (distance) C4'-P energy: -113.534 bonds (distance) P-C4' energy: -115.561 flat angles C4'-P-C4' energy: -132.425 flat angles P-C4'-P energy: -71.046 tors. eta vs tors. theta energy: -185.285 Dist. restrs. and SS energy: 10.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2783.046616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.046616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.139223 (E_RNA) where: Base-Base interactions energy: -1992.173 where: short stacking energy: -844.347 Base-Backbone interact. energy: -2.490 local terms energy: -790.475862 where: bonds (distance) C4'-P energy: -145.843 bonds (distance) P-C4' energy: -119.468 flat angles C4'-P-C4' energy: -169.773 flat angles P-C4'-P energy: -111.358 tors. eta vs tors. theta energy: -244.033 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2729.045350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.045350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.673738 (E_RNA) where: Base-Base interactions energy: -1930.815 where: short stacking energy: -821.022 Base-Backbone interact. energy: -3.468 local terms energy: -797.390413 where: bonds (distance) C4'-P energy: -138.137 bonds (distance) P-C4' energy: -128.341 flat angles C4'-P-C4' energy: -170.091 flat angles P-C4'-P energy: -112.505 tors. eta vs tors. theta energy: -248.316 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2662.371446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.371446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.824576 (E_RNA) where: Base-Base interactions energy: -1930.634 where: short stacking energy: -793.252 Base-Backbone interact. energy: -2.445 local terms energy: -738.744877 where: bonds (distance) C4'-P energy: -139.938 bonds (distance) P-C4' energy: -116.302 flat angles C4'-P-C4' energy: -147.754 flat angles P-C4'-P energy: -104.469 tors. eta vs tors. theta energy: -230.282 Dist. restrs. and SS energy: 9.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2610.580023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.580023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.639256 (E_RNA) where: Base-Base interactions energy: -1880.935 where: short stacking energy: -765.174 Base-Backbone interact. energy: -3.190 local terms energy: -728.514321 where: bonds (distance) C4'-P energy: -122.921 bonds (distance) P-C4' energy: -115.847 flat angles C4'-P-C4' energy: -158.469 flat angles P-C4'-P energy: -102.586 tors. eta vs tors. theta energy: -228.690 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2576.949115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.949115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.526746 (E_RNA) where: Base-Base interactions energy: -1845.179 where: short stacking energy: -776.172 Base-Backbone interact. energy: 0.083 local terms energy: -735.430560 where: bonds (distance) C4'-P energy: -118.339 bonds (distance) P-C4' energy: -123.135 flat angles C4'-P-C4' energy: -154.550 flat angles P-C4'-P energy: -113.947 tors. eta vs tors. theta energy: -225.460 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -2495.918586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.918586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.022265 (E_RNA) where: Base-Base interactions energy: -1783.847 where: short stacking energy: -741.152 Base-Backbone interact. energy: -5.703 local terms energy: -710.471947 where: bonds (distance) C4'-P energy: -126.758 bonds (distance) P-C4' energy: -129.799 flat angles C4'-P-C4' energy: -150.456 flat angles P-C4'-P energy: -93.353 tors. eta vs tors. theta energy: -210.106 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: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -2413.053124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.053124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.713904 (E_RNA) where: Base-Base interactions energy: -1703.434 where: short stacking energy: -727.275 Base-Backbone interact. energy: -0.467 local terms energy: -716.812760 where: bonds (distance) C4'-P energy: -126.337 bonds (distance) P-C4' energy: -126.964 flat angles C4'-P-C4' energy: -157.370 flat angles P-C4'-P energy: -97.090 tors. eta vs tors. theta energy: -209.053 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -2305.217797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.217797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.169728 (E_RNA) where: Base-Base interactions energy: -1637.421 where: short stacking energy: -665.930 Base-Backbone interact. energy: -1.524 local terms energy: -672.224315 where: bonds (distance) C4'-P energy: -114.039 bonds (distance) P-C4' energy: -122.169 flat angles C4'-P-C4' energy: -152.626 flat angles P-C4'-P energy: -94.283 tors. eta vs tors. theta energy: -189.107 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -2270.602720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.602720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.281779 (E_RNA) where: Base-Base interactions energy: -1608.850 where: short stacking energy: -671.451 Base-Backbone interact. energy: -1.413 local terms energy: -669.018769 where: bonds (distance) C4'-P energy: -112.825 bonds (distance) P-C4' energy: -126.860 flat angles C4'-P-C4' energy: -143.118 flat angles P-C4'-P energy: -101.828 tors. eta vs tors. theta energy: -184.387 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -2130.654880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.654880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.026328 (E_RNA) where: Base-Base interactions energy: -1544.191 where: short stacking energy: -646.763 Base-Backbone interact. energy: -3.957 local terms energy: -593.878630 where: bonds (distance) C4'-P energy: -109.442 bonds (distance) P-C4' energy: -100.684 flat angles C4'-P-C4' energy: -135.869 flat angles P-C4'-P energy: -54.967 tors. eta vs tors. theta energy: -192.916 Dist. restrs. and SS energy: 11.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2790.791482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.791482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.723098 (E_RNA) where: Base-Base interactions energy: -1984.292 where: short stacking energy: -833.211 Base-Backbone interact. energy: -2.525 local terms energy: -806.906433 where: bonds (distance) C4'-P energy: -140.349 bonds (distance) P-C4' energy: -136.488 flat angles C4'-P-C4' energy: -168.970 flat angles P-C4'-P energy: -108.567 tors. eta vs tors. theta energy: -252.534 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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2746.905134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.905134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.547826 (E_RNA) where: Base-Base interactions energy: -1940.631 where: short stacking energy: -814.311 Base-Backbone interact. energy: -4.261 local terms energy: -803.656048 where: bonds (distance) C4'-P energy: -135.610 bonds (distance) P-C4' energy: -147.128 flat angles C4'-P-C4' energy: -168.751 flat angles P-C4'-P energy: -119.865 tors. eta vs tors. theta energy: -232.302 Dist. restrs. and SS energy: 1.643 (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: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2654.765537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.765537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.706568 (E_RNA) where: Base-Base interactions energy: -1899.355 where: short stacking energy: -793.566 Base-Backbone interact. energy: -1.839 local terms energy: -756.511929 where: bonds (distance) C4'-P energy: -138.502 bonds (distance) P-C4' energy: -130.494 flat angles C4'-P-C4' energy: -155.116 flat angles P-C4'-P energy: -100.637 tors. eta vs tors. theta energy: -231.763 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2638.401325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.401325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.459578 (E_RNA) where: Base-Base interactions energy: -1908.729 where: short stacking energy: -806.708 Base-Backbone interact. energy: -1.657 local terms energy: -737.073607 where: bonds (distance) C4'-P energy: -135.106 bonds (distance) P-C4' energy: -121.396 flat angles C4'-P-C4' energy: -150.590 flat angles P-C4'-P energy: -103.199 tors. eta vs tors. theta energy: -226.783 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -2650.116151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.116151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.332843 (E_RNA) where: Base-Base interactions energy: -1894.233 where: short stacking energy: -794.695 Base-Backbone interact. energy: -3.191 local terms energy: -754.908927 where: bonds (distance) C4'-P energy: -124.632 bonds (distance) P-C4' energy: -117.601 flat angles C4'-P-C4' energy: -167.686 flat angles P-C4'-P energy: -110.625 tors. eta vs tors. theta energy: -234.365 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -2455.393972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.393972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.081096 (E_RNA) where: Base-Base interactions energy: -1772.438 where: short stacking energy: -727.069 Base-Backbone interact. energy: -2.449 local terms energy: -684.194138 where: bonds (distance) C4'-P energy: -134.495 bonds (distance) P-C4' energy: -99.993 flat angles C4'-P-C4' energy: -149.860 flat angles P-C4'-P energy: -90.579 tors. eta vs tors. theta energy: -209.267 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -2346.646960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.646960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.399432 (E_RNA) where: Base-Base interactions energy: -1687.510 where: short stacking energy: -695.399 Base-Backbone interact. energy: -0.387 local terms energy: -665.502041 where: bonds (distance) C4'-P energy: -105.560 bonds (distance) P-C4' energy: -132.105 flat angles C4'-P-C4' energy: -137.391 flat angles P-C4'-P energy: -86.468 tors. eta vs tors. theta energy: -203.978 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -2328.367039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.367039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.985318 (E_RNA) where: Base-Base interactions energy: -1663.249 where: short stacking energy: -687.856 Base-Backbone interact. energy: -2.982 local terms energy: -670.753977 where: bonds (distance) C4'-P energy: -125.535 bonds (distance) P-C4' energy: -118.260 flat angles C4'-P-C4' energy: -144.614 flat angles P-C4'-P energy: -87.709 tors. eta vs tors. theta energy: -194.636 Dist. restrs. and SS energy: 8.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -2283.545441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.545441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.821884 (E_RNA) where: Base-Base interactions energy: -1639.703 where: short stacking energy: -707.394 Base-Backbone interact. energy: -0.166 local terms energy: -653.952342 where: bonds (distance) C4'-P energy: -98.479 bonds (distance) P-C4' energy: -124.664 flat angles C4'-P-C4' energy: -142.543 flat angles P-C4'-P energy: -76.869 tors. eta vs tors. theta energy: -211.397 Dist. restrs. and SS energy: 10.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -2083.390934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.390934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.828962 (E_RNA) where: Base-Base interactions energy: -1497.535 where: short stacking energy: -626.604 Base-Backbone interact. energy: 1.393 local terms energy: -595.686819 where: bonds (distance) C4'-P energy: -110.802 bonds (distance) P-C4' energy: -120.440 flat angles C4'-P-C4' energy: -110.305 flat angles P-C4'-P energy: -78.958 tors. eta vs tors. theta energy: -175.180 Dist. restrs. and SS energy: 8.438 (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: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2770.570483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.570483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.067151 (E_RNA) where: Base-Base interactions energy: -1972.389 where: short stacking energy: -828.414 Base-Backbone interact. energy: -1.453 local terms energy: -801.225126 where: bonds (distance) C4'-P energy: -138.260 bonds (distance) P-C4' energy: -140.044 flat angles C4'-P-C4' energy: -161.877 flat angles P-C4'-P energy: -116.805 tors. eta vs tors. theta energy: -244.238 Dist. restrs. and SS energy: 4.497 (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: 403 Temperature: 0.950000 Total energy: -2739.247850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.247850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.347167 (E_RNA) where: Base-Base interactions energy: -1953.094 where: short stacking energy: -812.564 Base-Backbone interact. energy: -2.693 local terms energy: -785.560276 where: bonds (distance) C4'-P energy: -146.870 bonds (distance) P-C4' energy: -135.586 flat angles C4'-P-C4' energy: -162.268 flat angles P-C4'-P energy: -100.387 tors. eta vs tors. theta energy: -240.448 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2697.057823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.057823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.630029 (E_RNA) where: Base-Base interactions energy: -1933.691 where: short stacking energy: -808.217 Base-Backbone interact. energy: -0.590 local terms energy: -765.349192 where: bonds (distance) C4'-P energy: -141.696 bonds (distance) P-C4' energy: -139.748 flat angles C4'-P-C4' energy: -158.639 flat angles P-C4'-P energy: -97.473 tors. eta vs tors. theta energy: -227.793 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2628.569856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.569856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.625238 (E_RNA) where: Base-Base interactions energy: -1898.459 where: short stacking energy: -798.722 Base-Backbone interact. energy: -2.246 local terms energy: -734.919962 where: bonds (distance) C4'-P energy: -120.230 bonds (distance) P-C4' energy: -122.102 flat angles C4'-P-C4' energy: -156.403 flat angles P-C4'-P energy: -99.795 tors. eta vs tors. theta energy: -236.390 Dist. restrs. and SS energy: 7.055 (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: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -2539.337821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.337821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.734816 (E_RNA) where: Base-Base interactions energy: -1803.888 where: short stacking energy: -754.165 Base-Backbone interact. energy: -2.772 local terms energy: -735.074664 where: bonds (distance) C4'-P energy: -127.533 bonds (distance) P-C4' energy: -130.628 flat angles C4'-P-C4' energy: -153.399 flat angles P-C4'-P energy: -95.634 tors. eta vs tors. theta energy: -227.881 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -2472.245408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.245408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.665183 (E_RNA) where: Base-Base interactions energy: -1779.218 where: short stacking energy: -728.719 Base-Backbone interact. energy: -1.442 local terms energy: -695.005679 where: bonds (distance) C4'-P energy: -112.440 bonds (distance) P-C4' energy: -114.990 flat angles C4'-P-C4' energy: -161.910 flat angles P-C4'-P energy: -97.892 tors. eta vs tors. theta energy: -207.774 Dist. restrs. and SS energy: 3.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -2357.571971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.571971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.137162 (E_RNA) where: Base-Base interactions energy: -1664.956 where: short stacking energy: -672.427 Base-Backbone interact. energy: 0.012 local terms energy: -696.193769 where: bonds (distance) C4'-P energy: -133.283 bonds (distance) P-C4' energy: -136.726 flat angles C4'-P-C4' energy: -137.779 flat angles P-C4'-P energy: -100.466 tors. eta vs tors. theta energy: -187.939 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -2270.058230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.058230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.812914 (E_RNA) where: Base-Base interactions energy: -1633.441 where: short stacking energy: -685.707 Base-Backbone interact. energy: -3.890 local terms energy: -638.482155 where: bonds (distance) C4'-P energy: -119.927 bonds (distance) P-C4' energy: -96.891 flat angles C4'-P-C4' energy: -137.998 flat angles P-C4'-P energy: -81.481 tors. eta vs tors. theta energy: -202.186 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -2315.089418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.089418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.533626 (E_RNA) where: Base-Base interactions energy: -1668.773 where: short stacking energy: -678.027 Base-Backbone interact. energy: -1.798 local terms energy: -647.962191 where: bonds (distance) C4'-P energy: -125.460 bonds (distance) P-C4' energy: -115.496 flat angles C4'-P-C4' energy: -139.114 flat angles P-C4'-P energy: -68.476 tors. eta vs tors. theta energy: -199.417 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -2068.097817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.097817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.078803 (E_RNA) where: Base-Base interactions energy: -1430.470 where: short stacking energy: -576.503 Base-Backbone interact. energy: -1.583 local terms energy: -653.025676 where: bonds (distance) C4'-P energy: -126.452 bonds (distance) P-C4' energy: -129.529 flat angles C4'-P-C4' energy: -137.091 flat angles P-C4'-P energy: -87.090 tors. eta vs tors. theta energy: -172.863 Dist. restrs. and SS energy: 16.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2753.527090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.527090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.746908 (E_RNA) where: Base-Base interactions energy: -1971.272 where: short stacking energy: -841.557 Base-Backbone interact. energy: -3.345 local terms energy: -782.130201 where: bonds (distance) C4'-P energy: -133.365 bonds (distance) P-C4' energy: -135.218 flat angles C4'-P-C4' energy: -165.250 flat angles P-C4'-P energy: -106.700 tors. eta vs tors. theta energy: -241.597 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2741.521638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.521638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.731135 (E_RNA) where: Base-Base interactions energy: -1944.256 where: short stacking energy: -832.384 Base-Backbone interact. energy: -2.000 local terms energy: -797.474560 where: bonds (distance) C4'-P energy: -144.466 bonds (distance) P-C4' energy: -146.905 flat angles C4'-P-C4' energy: -157.742 flat angles P-C4'-P energy: -110.156 tors. eta vs tors. theta energy: -238.206 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2668.035063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.035063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.137455 (E_RNA) where: Base-Base interactions energy: -1884.884 where: short stacking energy: -798.575 Base-Backbone interact. energy: -2.700 local terms energy: -782.553011 where: bonds (distance) C4'-P energy: -129.775 bonds (distance) P-C4' energy: -139.846 flat angles C4'-P-C4' energy: -165.458 flat angles P-C4'-P energy: -110.577 tors. eta vs tors. theta energy: -236.898 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2597.592927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.592927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.748557 (E_RNA) where: Base-Base interactions energy: -1855.004 where: short stacking energy: -772.679 Base-Backbone interact. energy: 1.699 local terms energy: -753.443161 where: bonds (distance) C4'-P energy: -137.428 bonds (distance) P-C4' energy: -135.961 flat angles C4'-P-C4' energy: -157.797 flat angles P-C4'-P energy: -99.388 tors. eta vs tors. theta energy: -222.869 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: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -2548.497273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.497273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.309025 (E_RNA) where: Base-Base interactions energy: -1827.905 where: short stacking energy: -749.926 Base-Backbone interact. energy: -0.863 local terms energy: -722.541913 where: bonds (distance) C4'-P energy: -111.819 bonds (distance) P-C4' energy: -131.741 flat angles C4'-P-C4' energy: -159.648 flat angles P-C4'-P energy: -103.435 tors. eta vs tors. theta energy: -215.899 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -2460.121971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.121971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.525440 (E_RNA) where: Base-Base interactions energy: -1747.039 where: short stacking energy: -697.687 Base-Backbone interact. energy: -2.407 local terms energy: -713.079395 where: bonds (distance) C4'-P energy: -137.104 bonds (distance) P-C4' energy: -135.465 flat angles C4'-P-C4' energy: -145.038 flat angles P-C4'-P energy: -98.710 tors. eta vs tors. theta energy: -196.763 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -2417.084790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.084790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.678110 (E_RNA) where: Base-Base interactions energy: -1735.691 where: short stacking energy: -715.040 Base-Backbone interact. energy: -3.206 local terms energy: -680.780407 where: bonds (distance) C4'-P energy: -112.987 bonds (distance) P-C4' energy: -111.583 flat angles C4'-P-C4' energy: -149.973 flat angles P-C4'-P energy: -110.410 tors. eta vs tors. theta energy: -195.828 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: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -2282.217219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.217219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.820834 (E_RNA) where: Base-Base interactions energy: -1619.997 where: short stacking energy: -676.776 Base-Backbone interact. energy: -2.150 local terms energy: -667.673886 where: bonds (distance) C4'-P energy: -125.045 bonds (distance) P-C4' energy: -115.801 flat angles C4'-P-C4' energy: -139.026 flat angles P-C4'-P energy: -95.375 tors. eta vs tors. theta energy: -192.427 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -2261.528659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.528659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.366162 (E_RNA) where: Base-Base interactions energy: -1649.611 where: short stacking energy: -659.745 Base-Backbone interact. energy: -2.788 local terms energy: -616.967598 where: bonds (distance) C4'-P energy: -106.908 bonds (distance) P-C4' energy: -102.072 flat angles C4'-P-C4' energy: -142.014 flat angles P-C4'-P energy: -84.701 tors. eta vs tors. theta energy: -181.272 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -2120.286526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.286526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.865748 (E_RNA) where: Base-Base interactions energy: -1541.475 where: short stacking energy: -609.900 Base-Backbone interact. energy: -1.648 local terms energy: -590.742494 where: bonds (distance) C4'-P energy: -115.276 bonds (distance) P-C4' energy: -108.660 flat angles C4'-P-C4' energy: -131.097 flat angles P-C4'-P energy: -57.556 tors. eta vs tors. theta energy: -178.154 Dist. restrs. and SS energy: 13.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2768.078035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.078035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.506434 (E_RNA) where: Base-Base interactions energy: -1951.417 where: short stacking energy: -822.906 Base-Backbone interact. energy: -0.549 local terms energy: -818.541309 where: bonds (distance) C4'-P energy: -144.015 bonds (distance) P-C4' energy: -139.766 flat angles C4'-P-C4' energy: -170.265 flat angles P-C4'-P energy: -114.983 tors. eta vs tors. theta energy: -249.513 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2725.338986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.338986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.181898 (E_RNA) where: Base-Base interactions energy: -1944.553 where: short stacking energy: -827.986 Base-Backbone interact. energy: 1.136 local terms energy: -783.764073 where: bonds (distance) C4'-P energy: -134.357 bonds (distance) P-C4' energy: -131.842 flat angles C4'-P-C4' energy: -166.062 flat angles P-C4'-P energy: -122.056 tors. eta vs tors. theta energy: -229.447 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2687.787384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.787384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.352148 (E_RNA) where: Base-Base interactions energy: -1915.163 where: short stacking energy: -806.182 Base-Backbone interact. energy: -2.457 local terms energy: -773.732119 where: bonds (distance) C4'-P energy: -137.792 bonds (distance) P-C4' energy: -145.545 flat angles C4'-P-C4' energy: -165.042 flat angles P-C4'-P energy: -94.436 tors. eta vs tors. theta energy: -230.917 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2586.950045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.950045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.425015 (E_RNA) where: Base-Base interactions energy: -1848.504 where: short stacking energy: -780.273 Base-Backbone interact. energy: 4.825 local terms energy: -744.745992 where: bonds (distance) C4'-P energy: -132.367 bonds (distance) P-C4' energy: -121.754 flat angles C4'-P-C4' energy: -159.475 flat angles P-C4'-P energy: -101.173 tors. eta vs tors. theta energy: -229.976 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -2566.395139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.395139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.755480 (E_RNA) where: Base-Base interactions energy: -1853.320 where: short stacking energy: -771.059 Base-Backbone interact. energy: -2.866 local terms energy: -719.569356 where: bonds (distance) C4'-P energy: -110.751 bonds (distance) P-C4' energy: -125.862 flat angles C4'-P-C4' energy: -160.951 flat angles P-C4'-P energy: -97.979 tors. eta vs tors. theta energy: -224.027 Dist. restrs. and SS energy: 9.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -2463.253123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.253123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.988581 (E_RNA) where: Base-Base interactions energy: -1776.300 where: short stacking energy: -720.489 Base-Backbone interact. energy: -1.569 local terms energy: -690.119300 where: bonds (distance) C4'-P energy: -129.967 bonds (distance) P-C4' energy: -118.479 flat angles C4'-P-C4' energy: -149.391 flat angles P-C4'-P energy: -89.515 tors. eta vs tors. theta energy: -202.766 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -2420.931292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.931292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.554904 (E_RNA) where: Base-Base interactions energy: -1739.250 where: short stacking energy: -717.254 Base-Backbone interact. energy: -1.661 local terms energy: -683.643218 where: bonds (distance) C4'-P energy: -110.553 bonds (distance) P-C4' energy: -130.435 flat angles C4'-P-C4' energy: -152.005 flat angles P-C4'-P energy: -80.712 tors. eta vs tors. theta energy: -209.939 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -2316.987458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.987458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.154101 (E_RNA) where: Base-Base interactions energy: -1650.349 where: short stacking energy: -685.672 Base-Backbone interact. energy: -0.022 local terms energy: -673.782789 where: bonds (distance) C4'-P energy: -114.804 bonds (distance) P-C4' energy: -123.628 flat angles C4'-P-C4' energy: -134.905 flat angles P-C4'-P energy: -93.161 tors. eta vs tors. theta energy: -207.284 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -2248.422384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.422384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.612342 (E_RNA) where: Base-Base interactions energy: -1613.981 where: short stacking energy: -663.196 Base-Backbone interact. energy: -1.768 local terms energy: -641.863602 where: bonds (distance) C4'-P energy: -107.670 bonds (distance) P-C4' energy: -124.477 flat angles C4'-P-C4' energy: -134.249 flat angles P-C4'-P energy: -74.267 tors. eta vs tors. theta energy: -201.200 Dist. restrs. and SS energy: 9.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -2083.478576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.478576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.992198 (E_RNA) where: Base-Base interactions energy: -1506.482 where: short stacking energy: -620.989 Base-Backbone interact. energy: -0.831 local terms energy: -590.678645 where: bonds (distance) C4'-P energy: -110.534 bonds (distance) P-C4' energy: -108.430 flat angles C4'-P-C4' energy: -126.535 flat angles P-C4'-P energy: -79.948 tors. eta vs tors. theta energy: -165.231 Dist. restrs. and SS energy: 14.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2777.609778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.609778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.390727 (E_RNA) where: Base-Base interactions energy: -1972.113 where: short stacking energy: -839.823 Base-Backbone interact. energy: 0.312 local terms energy: -808.589444 where: bonds (distance) C4'-P energy: -144.445 bonds (distance) P-C4' energy: -146.311 flat angles C4'-P-C4' energy: -164.920 flat angles P-C4'-P energy: -113.674 tors. eta vs tors. theta energy: -239.238 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2727.667209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.667209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.888306 (E_RNA) where: Base-Base interactions energy: -1939.583 where: short stacking energy: -835.641 Base-Backbone interact. energy: -0.251 local terms energy: -790.054269 where: bonds (distance) C4'-P energy: -145.464 bonds (distance) P-C4' energy: -137.542 flat angles C4'-P-C4' energy: -162.231 flat angles P-C4'-P energy: -109.954 tors. eta vs tors. theta energy: -234.864 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2714.022462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.022462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.412696 (E_RNA) where: Base-Base interactions energy: -1923.468 where: short stacking energy: -816.465 Base-Backbone interact. energy: -1.663 local terms energy: -792.281105 where: bonds (distance) C4'-P energy: -128.553 bonds (distance) P-C4' energy: -133.191 flat angles C4'-P-C4' energy: -165.352 flat angles P-C4'-P energy: -114.886 tors. eta vs tors. theta energy: -250.299 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2595.958250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.958250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.219347 (E_RNA) where: Base-Base interactions energy: -1868.875 where: short stacking energy: -752.545 Base-Backbone interact. energy: -1.414 local terms energy: -727.930674 where: bonds (distance) C4'-P energy: -123.578 bonds (distance) P-C4' energy: -128.530 flat angles C4'-P-C4' energy: -159.510 flat angles P-C4'-P energy: -99.615 tors. eta vs tors. theta energy: -216.699 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -2518.196105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.196105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.034052 (E_RNA) where: Base-Base interactions energy: -1820.407 where: short stacking energy: -734.305 Base-Backbone interact. energy: -5.223 local terms energy: -695.403410 where: bonds (distance) C4'-P energy: -127.265 bonds (distance) P-C4' energy: -127.395 flat angles C4'-P-C4' energy: -157.242 flat angles P-C4'-P energy: -87.728 tors. eta vs tors. theta energy: -195.774 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -2492.173685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.173685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.451227 (E_RNA) where: Base-Base interactions energy: -1789.690 where: short stacking energy: -732.571 Base-Backbone interact. energy: -3.727 local terms energy: -712.034084 where: bonds (distance) C4'-P energy: -125.265 bonds (distance) P-C4' energy: -123.131 flat angles C4'-P-C4' energy: -144.403 flat angles P-C4'-P energy: -90.193 tors. eta vs tors. theta energy: -229.042 Dist. restrs. and SS energy: 13.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -2399.915630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.915630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.632845 (E_RNA) where: Base-Base interactions energy: -1735.308 where: short stacking energy: -726.781 Base-Backbone interact. energy: -1.687 local terms energy: -667.637931 where: bonds (distance) C4'-P energy: -114.004 bonds (distance) P-C4' energy: -97.812 flat angles C4'-P-C4' energy: -151.908 flat angles P-C4'-P energy: -89.308 tors. eta vs tors. theta energy: -214.605 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -2362.008023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.008023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.692665 (E_RNA) where: Base-Base interactions energy: -1726.596 where: short stacking energy: -715.498 Base-Backbone interact. energy: 4.883 local terms energy: -645.979927 where: bonds (distance) C4'-P energy: -126.404 bonds (distance) P-C4' energy: -110.571 flat angles C4'-P-C4' energy: -119.008 flat angles P-C4'-P energy: -95.307 tors. eta vs tors. theta energy: -194.690 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -2199.084521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.084521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.182988 (E_RNA) where: Base-Base interactions energy: -1595.704 where: short stacking energy: -663.925 Base-Backbone interact. energy: 0.890 local terms energy: -623.368778 where: bonds (distance) C4'-P energy: -106.862 bonds (distance) P-C4' energy: -113.958 flat angles C4'-P-C4' energy: -136.414 flat angles P-C4'-P energy: -78.833 tors. eta vs tors. theta energy: -187.302 Dist. restrs. and SS energy: 19.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -2084.146184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.146184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.828084 (E_RNA) where: Base-Base interactions energy: -1524.113 where: short stacking energy: -609.683 Base-Backbone interact. energy: -1.629 local terms energy: -581.085928 where: bonds (distance) C4'-P energy: -87.907 bonds (distance) P-C4' energy: -114.744 flat angles C4'-P-C4' energy: -131.530 flat angles P-C4'-P energy: -82.324 tors. eta vs tors. theta energy: -164.581 Dist. restrs. and SS energy: 22.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2770.965232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.965232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.756663 (E_RNA) where: Base-Base interactions energy: -1984.130 where: short stacking energy: -829.205 Base-Backbone interact. energy: -0.768 local terms energy: -789.858241 where: bonds (distance) C4'-P energy: -131.282 bonds (distance) P-C4' energy: -130.808 flat angles C4'-P-C4' energy: -167.965 flat angles P-C4'-P energy: -117.744 tors. eta vs tors. theta energy: -242.058 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2728.552491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.552491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.426053 (E_RNA) where: Base-Base interactions energy: -1939.427 where: short stacking energy: -826.003 Base-Backbone interact. energy: -0.355 local terms energy: -792.644310 where: bonds (distance) C4'-P energy: -136.912 bonds (distance) P-C4' energy: -137.925 flat angles C4'-P-C4' energy: -164.854 flat angles P-C4'-P energy: -113.746 tors. eta vs tors. theta energy: -239.208 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2653.110656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.110656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.349885 (E_RNA) where: Base-Base interactions energy: -1890.951 where: short stacking energy: -801.254 Base-Backbone interact. energy: -1.025 local terms energy: -763.374362 where: bonds (distance) C4'-P energy: -136.952 bonds (distance) P-C4' energy: -127.234 flat angles C4'-P-C4' energy: -159.880 flat angles P-C4'-P energy: -110.543 tors. eta vs tors. theta energy: -228.765 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2591.143263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.143263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.416764 (E_RNA) where: Base-Base interactions energy: -1869.564 where: short stacking energy: -775.600 Base-Backbone interact. energy: -1.561 local terms energy: -722.292296 where: bonds (distance) C4'-P energy: -112.906 bonds (distance) P-C4' energy: -132.084 flat angles C4'-P-C4' energy: -152.660 flat angles P-C4'-P energy: -100.080 tors. eta vs tors. theta energy: -224.562 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2503.024838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.024838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.455453 (E_RNA) where: Base-Base interactions energy: -1807.073 where: short stacking energy: -745.253 Base-Backbone interact. energy: 0.193 local terms energy: -699.574599 where: bonds (distance) C4'-P energy: -107.648 bonds (distance) P-C4' energy: -118.092 flat angles C4'-P-C4' energy: -161.494 flat angles P-C4'-P energy: -102.469 tors. eta vs tors. theta energy: -209.872 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -2511.275478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.275478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.553680 (E_RNA) where: Base-Base interactions energy: -1823.651 where: short stacking energy: -758.789 Base-Backbone interact. energy: -1.132 local terms energy: -697.771267 where: bonds (distance) C4'-P energy: -108.968 bonds (distance) P-C4' energy: -116.135 flat angles C4'-P-C4' energy: -155.577 flat angles P-C4'-P energy: -85.254 tors. eta vs tors. theta energy: -231.838 Dist. restrs. and SS energy: 11.278 (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: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -2415.867665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.867665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.760106 (E_RNA) where: Base-Base interactions energy: -1743.381 where: short stacking energy: -712.850 Base-Backbone interact. energy: -1.672 local terms energy: -674.707630 where: bonds (distance) C4'-P energy: -114.922 bonds (distance) P-C4' energy: -132.795 flat angles C4'-P-C4' energy: -134.746 flat angles P-C4'-P energy: -85.388 tors. eta vs tors. theta energy: -206.856 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -2258.650431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.650431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.077450 (E_RNA) where: Base-Base interactions energy: -1618.753 where: short stacking energy: -686.839 Base-Backbone interact. energy: -1.582 local terms energy: -647.741755 where: bonds (distance) C4'-P energy: -110.644 bonds (distance) P-C4' energy: -119.414 flat angles C4'-P-C4' energy: -133.529 flat angles P-C4'-P energy: -93.095 tors. eta vs tors. theta energy: -191.060 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -2269.107982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.107982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.866165 (E_RNA) where: Base-Base interactions energy: -1642.624 where: short stacking energy: -688.258 Base-Backbone interact. energy: 2.616 local terms energy: -633.858258 where: bonds (distance) C4'-P energy: -106.301 bonds (distance) P-C4' energy: -127.555 flat angles C4'-P-C4' energy: -129.888 flat angles P-C4'-P energy: -84.166 tors. eta vs tors. theta energy: -185.947 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -2211.293690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.293690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.366822 (E_RNA) where: Base-Base interactions energy: -1589.642 where: short stacking energy: -655.321 Base-Backbone interact. energy: -1.194 local terms energy: -630.531129 where: bonds (distance) C4'-P energy: -104.283 bonds (distance) P-C4' energy: -110.240 flat angles C4'-P-C4' energy: -134.991 flat angles P-C4'-P energy: -95.985 tors. eta vs tors. theta energy: -185.031 Dist. restrs. and SS energy: 10.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2787.439975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.439975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.293919 (E_RNA) where: Base-Base interactions energy: -1993.404 where: short stacking energy: -841.166 Base-Backbone interact. energy: -1.885 local terms energy: -796.004925 where: bonds (distance) C4'-P energy: -147.993 bonds (distance) P-C4' energy: -133.758 flat angles C4'-P-C4' energy: -157.911 flat angles P-C4'-P energy: -121.925 tors. eta vs tors. theta energy: -234.418 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2754.538467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.538467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.363788 (E_RNA) where: Base-Base interactions energy: -1939.107 where: short stacking energy: -832.543 Base-Backbone interact. energy: -3.430 local terms energy: -815.827031 where: bonds (distance) C4'-P energy: -139.658 bonds (distance) P-C4' energy: -149.386 flat angles C4'-P-C4' energy: -165.215 flat angles P-C4'-P energy: -120.444 tors. eta vs tors. theta energy: -241.125 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2676.990262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.990262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.592888 (E_RNA) where: Base-Base interactions energy: -1929.771 where: short stacking energy: -808.507 Base-Backbone interact. energy: 0.493 local terms energy: -751.314604 where: bonds (distance) C4'-P energy: -130.800 bonds (distance) P-C4' energy: -134.839 flat angles C4'-P-C4' energy: -148.776 flat angles P-C4'-P energy: -104.021 tors. eta vs tors. theta energy: -232.879 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2578.374819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.374819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.625683 (E_RNA) where: Base-Base interactions energy: -1857.596 where: short stacking energy: -773.980 Base-Backbone interact. energy: -1.095 local terms energy: -723.934639 where: bonds (distance) C4'-P energy: -126.231 bonds (distance) P-C4' energy: -118.293 flat angles C4'-P-C4' energy: -152.453 flat angles P-C4'-P energy: -102.895 tors. eta vs tors. theta energy: -224.064 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -2549.717839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.717839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.854974 (E_RNA) where: Base-Base interactions energy: -1841.067 where: short stacking energy: -760.460 Base-Backbone interact. energy: 1.532 local terms energy: -720.319445 where: bonds (distance) C4'-P energy: -104.091 bonds (distance) P-C4' energy: -122.169 flat angles C4'-P-C4' energy: -148.753 flat angles P-C4'-P energy: -110.467 tors. eta vs tors. theta energy: -234.839 Dist. restrs. and SS energy: 10.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -2432.592065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.592065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.350952 (E_RNA) where: Base-Base interactions energy: -1735.365 where: short stacking energy: -713.988 Base-Backbone interact. energy: -3.726 local terms energy: -697.259449 where: bonds (distance) C4'-P energy: -107.978 bonds (distance) P-C4' energy: -111.745 flat angles C4'-P-C4' energy: -167.666 flat angles P-C4'-P energy: -101.747 tors. eta vs tors. theta energy: -208.124 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -2437.384470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.384470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.807434 (E_RNA) where: Base-Base interactions energy: -1753.148 where: short stacking energy: -725.722 Base-Backbone interact. energy: -0.699 local terms energy: -688.960806 where: bonds (distance) C4'-P energy: -122.447 bonds (distance) P-C4' energy: -110.450 flat angles C4'-P-C4' energy: -153.719 flat angles P-C4'-P energy: -96.449 tors. eta vs tors. theta energy: -205.896 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -2292.248637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.248637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.419498 (E_RNA) where: Base-Base interactions energy: -1638.239 where: short stacking energy: -664.902 Base-Backbone interact. energy: -3.400 local terms energy: -663.780266 where: bonds (distance) C4'-P energy: -103.611 bonds (distance) P-C4' energy: -111.276 flat angles C4'-P-C4' energy: -144.593 flat angles P-C4'-P energy: -106.967 tors. eta vs tors. theta energy: -197.333 Dist. restrs. and SS energy: 13.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -2281.198258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.198258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.730742 (E_RNA) where: Base-Base interactions energy: -1656.621 where: short stacking energy: -685.134 Base-Backbone interact. energy: -3.986 local terms energy: -626.123142 where: bonds (distance) C4'-P energy: -94.939 bonds (distance) P-C4' energy: -108.803 flat angles C4'-P-C4' energy: -143.518 flat angles P-C4'-P energy: -80.667 tors. eta vs tors. theta energy: -198.196 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -2168.975107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.975107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.556167 (E_RNA) where: Base-Base interactions energy: -1558.039 where: short stacking energy: -645.638 Base-Backbone interact. energy: -0.744 local terms energy: -622.772823 where: bonds (distance) C4'-P energy: -103.469 bonds (distance) P-C4' energy: -116.871 flat angles C4'-P-C4' energy: -116.994 flat angles P-C4'-P energy: -93.000 tors. eta vs tors. theta energy: -192.438 Dist. restrs. and SS energy: 12.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2759.757310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.757310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.400833 (E_RNA) where: Base-Base interactions energy: -1983.692 where: short stacking energy: -840.203 Base-Backbone interact. energy: -1.824 local terms energy: -776.884455 where: bonds (distance) C4'-P energy: -135.802 bonds (distance) P-C4' energy: -125.074 flat angles C4'-P-C4' energy: -158.373 flat angles P-C4'-P energy: -113.935 tors. eta vs tors. theta energy: -243.699 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2778.902350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.902350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.193803 (E_RNA) where: Base-Base interactions energy: -1979.786 where: short stacking energy: -845.548 Base-Backbone interact. energy: -1.442 local terms energy: -801.965923 where: bonds (distance) C4'-P energy: -148.575 bonds (distance) P-C4' energy: -124.832 flat angles C4'-P-C4' energy: -164.044 flat angles P-C4'-P energy: -121.352 tors. eta vs tors. theta energy: -243.162 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2658.176477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.176477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.636067 (E_RNA) where: Base-Base interactions energy: -1901.354 where: short stacking energy: -787.659 Base-Backbone interact. energy: -2.135 local terms energy: -758.147271 where: bonds (distance) C4'-P energy: -126.440 bonds (distance) P-C4' energy: -126.865 flat angles C4'-P-C4' energy: -171.140 flat angles P-C4'-P energy: -108.680 tors. eta vs tors. theta energy: -225.022 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2625.879918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.879918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.083002 (E_RNA) where: Base-Base interactions energy: -1859.818 where: short stacking energy: -778.098 Base-Backbone interact. energy: -2.096 local terms energy: -773.168928 where: bonds (distance) C4'-P energy: -120.769 bonds (distance) P-C4' energy: -141.055 flat angles C4'-P-C4' energy: -168.598 flat angles P-C4'-P energy: -113.891 tors. eta vs tors. theta energy: -228.856 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: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -2568.591309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.591309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.330254 (E_RNA) where: Base-Base interactions energy: -1853.917 where: short stacking energy: -752.227 Base-Backbone interact. energy: -3.168 local terms energy: -715.245326 where: bonds (distance) C4'-P energy: -111.746 bonds (distance) P-C4' energy: -130.451 flat angles C4'-P-C4' energy: -148.723 flat angles P-C4'-P energy: -98.979 tors. eta vs tors. theta energy: -225.347 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -2473.166585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.166585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.737320 (E_RNA) where: Base-Base interactions energy: -1773.362 where: short stacking energy: -743.011 Base-Backbone interact. energy: -0.967 local terms energy: -703.407510 where: bonds (distance) C4'-P energy: -117.149 bonds (distance) P-C4' energy: -119.170 flat angles C4'-P-C4' energy: -148.594 flat angles P-C4'-P energy: -109.088 tors. eta vs tors. theta energy: -209.406 Dist. restrs. and SS energy: 4.571 (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: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -2397.749210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.749210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.483043 (E_RNA) where: Base-Base interactions energy: -1696.309 where: short stacking energy: -708.299 Base-Backbone interact. energy: 4.122 local terms energy: -711.296196 where: bonds (distance) C4'-P energy: -122.818 bonds (distance) P-C4' energy: -136.165 flat angles C4'-P-C4' energy: -149.788 flat angles P-C4'-P energy: -100.399 tors. eta vs tors. theta energy: -202.126 Dist. restrs. and SS energy: 5.734 (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: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -2281.186968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.186968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.346347 (E_RNA) where: Base-Base interactions energy: -1630.517 where: short stacking energy: -670.890 Base-Backbone interact. energy: 0.890 local terms energy: -665.719035 where: bonds (distance) C4'-P energy: -118.566 bonds (distance) P-C4' energy: -110.374 flat angles C4'-P-C4' energy: -155.469 flat angles P-C4'-P energy: -87.511 tors. eta vs tors. theta energy: -193.799 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: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -2278.038246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.038246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.858426 (E_RNA) where: Base-Base interactions energy: -1659.772 where: short stacking energy: -683.477 Base-Backbone interact. energy: 6.890 local terms energy: -631.976301 where: bonds (distance) C4'-P energy: -109.719 bonds (distance) P-C4' energy: -116.682 flat angles C4'-P-C4' energy: -120.738 flat angles P-C4'-P energy: -80.221 tors. eta vs tors. theta energy: -204.616 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -2185.674794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.674794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.680663 (E_RNA) where: Base-Base interactions energy: -1571.539 where: short stacking energy: -670.767 Base-Backbone interact. energy: 3.536 local terms energy: -626.678237 where: bonds (distance) C4'-P energy: -111.241 bonds (distance) P-C4' energy: -112.704 flat angles C4'-P-C4' energy: -127.873 flat angles P-C4'-P energy: -77.607 tors. eta vs tors. theta energy: -197.253 Dist. restrs. and SS energy: 9.006 (S_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: 410 Temperature: 0.900000 Total energy: -2768.607791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.607791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.530461 (E_RNA) where: Base-Base interactions energy: -1966.194 where: short stacking energy: -842.328 Base-Backbone interact. energy: -1.566 local terms energy: -804.770953 where: bonds (distance) C4'-P energy: -151.667 bonds (distance) P-C4' energy: -136.910 flat angles C4'-P-C4' energy: -169.977 flat angles P-C4'-P energy: -102.333 tors. eta vs tors. theta energy: -243.885 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2734.176804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.176804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.666458 (E_RNA) where: Base-Base interactions energy: -1928.618 where: short stacking energy: -810.682 Base-Backbone interact. energy: -3.644 local terms energy: -804.404889 where: bonds (distance) C4'-P energy: -145.369 bonds (distance) P-C4' energy: -139.452 flat angles C4'-P-C4' energy: -161.865 flat angles P-C4'-P energy: -115.918 tors. eta vs tors. theta energy: -241.801 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2655.981948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.981948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.654336 (E_RNA) where: Base-Base interactions energy: -1920.756 where: short stacking energy: -807.259 Base-Backbone interact. energy: -3.906 local terms energy: -733.992320 where: bonds (distance) C4'-P energy: -122.461 bonds (distance) P-C4' energy: -122.035 flat angles C4'-P-C4' energy: -151.637 flat angles P-C4'-P energy: -100.456 tors. eta vs tors. theta energy: -237.403 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2592.021805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.021805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.314879 (E_RNA) where: Base-Base interactions energy: -1881.431 where: short stacking energy: -787.571 Base-Backbone interact. energy: 5.383 local terms energy: -725.265989 where: bonds (distance) C4'-P energy: -123.210 bonds (distance) P-C4' energy: -135.987 flat angles C4'-P-C4' energy: -159.442 flat angles P-C4'-P energy: -83.230 tors. eta vs tors. theta energy: -223.398 Dist. restrs. and SS energy: 9.293 (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: 2 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -2513.306905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.306905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.879246 (E_RNA) where: Base-Base interactions energy: -1803.940 where: short stacking energy: -728.345 Base-Backbone interact. energy: -1.145 local terms energy: -711.794970 where: bonds (distance) C4'-P energy: -114.744 bonds (distance) P-C4' energy: -124.112 flat angles C4'-P-C4' energy: -157.682 flat angles P-C4'-P energy: -101.727 tors. eta vs tors. theta energy: -213.530 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -2480.298029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.298029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.631114 (E_RNA) where: Base-Base interactions energy: -1774.624 where: short stacking energy: -736.650 Base-Backbone interact. energy: 4.220 local terms energy: -713.227197 where: bonds (distance) C4'-P energy: -133.655 bonds (distance) P-C4' energy: -120.011 flat angles C4'-P-C4' energy: -147.317 flat angles P-C4'-P energy: -96.548 tors. eta vs tors. theta energy: -215.697 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -2350.621638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.621638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.924459 (E_RNA) where: Base-Base interactions energy: -1650.155 where: short stacking energy: -692.644 Base-Backbone interact. energy: -3.382 local terms energy: -705.387731 where: bonds (distance) C4'-P energy: -133.256 bonds (distance) P-C4' energy: -130.237 flat angles C4'-P-C4' energy: -154.831 flat angles P-C4'-P energy: -93.838 tors. eta vs tors. theta energy: -193.226 Dist. restrs. and SS energy: 8.303 (S_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: 410 Temperature: 1.250000 Total energy: -2307.173921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.173921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.318479 (E_RNA) where: Base-Base interactions energy: -1644.347 where: short stacking energy: -687.233 Base-Backbone interact. energy: 0.047 local terms energy: -668.019014 where: bonds (distance) C4'-P energy: -115.289 bonds (distance) P-C4' energy: -133.180 flat angles C4'-P-C4' energy: -142.390 flat angles P-C4'-P energy: -70.741 tors. eta vs tors. theta energy: -206.420 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: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -2265.322815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.322815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.898277 (E_RNA) where: Base-Base interactions energy: -1637.261 where: short stacking energy: -670.483 Base-Backbone interact. energy: -1.807 local terms energy: -632.830091 where: bonds (distance) C4'-P energy: -96.170 bonds (distance) P-C4' energy: -122.822 flat angles C4'-P-C4' energy: -132.798 flat angles P-C4'-P energy: -92.928 tors. eta vs tors. theta energy: -188.111 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: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -2126.505146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.505146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.111015 (E_RNA) where: Base-Base interactions energy: -1533.512 where: short stacking energy: -640.592 Base-Backbone interact. energy: -1.152 local terms energy: -605.446302 where: bonds (distance) C4'-P energy: -98.576 bonds (distance) P-C4' energy: -115.159 flat angles C4'-P-C4' energy: -125.707 flat angles P-C4'-P energy: -78.539 tors. eta vs tors. theta energy: -187.465 Dist. restrs. and SS energy: 13.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2766.296001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.296001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.238335 (E_RNA) where: Base-Base interactions energy: -1967.410 where: short stacking energy: -818.393 Base-Backbone interact. energy: -2.080 local terms energy: -799.749086 where: bonds (distance) C4'-P energy: -131.547 bonds (distance) P-C4' energy: -150.481 flat angles C4'-P-C4' energy: -165.319 flat angles P-C4'-P energy: -112.090 tors. eta vs tors. theta energy: -240.312 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2740.030644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.030644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.717102 (E_RNA) where: Base-Base interactions energy: -1931.039 where: short stacking energy: -832.553 Base-Backbone interact. energy: -4.670 local terms energy: -807.008325 where: bonds (distance) C4'-P energy: -142.703 bonds (distance) P-C4' energy: -141.901 flat angles C4'-P-C4' energy: -168.517 flat angles P-C4'-P energy: -105.682 tors. eta vs tors. theta energy: -248.206 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2654.144695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.144695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.840356 (E_RNA) where: Base-Base interactions energy: -1865.580 where: short stacking energy: -784.557 Base-Backbone interact. energy: -0.987 local terms energy: -790.274124 where: bonds (distance) C4'-P energy: -135.492 bonds (distance) P-C4' energy: -143.881 flat angles C4'-P-C4' energy: -168.850 flat angles P-C4'-P energy: -111.992 tors. eta vs tors. theta energy: -230.060 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2608.351996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.351996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.967832 (E_RNA) where: Base-Base interactions energy: -1866.171 where: short stacking energy: -779.875 Base-Backbone interact. energy: -3.941 local terms energy: -746.855472 where: bonds (distance) C4'-P energy: -132.175 bonds (distance) P-C4' energy: -129.917 flat angles C4'-P-C4' energy: -159.516 flat angles P-C4'-P energy: -92.837 tors. eta vs tors. theta energy: -232.411 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -2506.035904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.035904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.691377 (E_RNA) where: Base-Base interactions energy: -1783.809 where: short stacking energy: -719.625 Base-Backbone interact. energy: -1.892 local terms energy: -724.990406 where: bonds (distance) C4'-P energy: -130.839 bonds (distance) P-C4' energy: -121.473 flat angles C4'-P-C4' energy: -155.466 flat angles P-C4'-P energy: -110.895 tors. eta vs tors. theta energy: -206.317 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -2446.418610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.418610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.721005 (E_RNA) where: Base-Base interactions energy: -1756.911 where: short stacking energy: -724.370 Base-Backbone interact. energy: -2.172 local terms energy: -691.637546 where: bonds (distance) C4'-P energy: -117.766 bonds (distance) P-C4' energy: -131.168 flat angles C4'-P-C4' energy: -140.205 flat angles P-C4'-P energy: -95.424 tors. eta vs tors. theta energy: -207.074 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -2311.040014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.040014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.412233 (E_RNA) where: Base-Base interactions energy: -1660.508 where: short stacking energy: -687.280 Base-Backbone interact. energy: -3.783 local terms energy: -662.121589 where: bonds (distance) C4'-P energy: -108.983 bonds (distance) P-C4' energy: -112.882 flat angles C4'-P-C4' energy: -145.013 flat angles P-C4'-P energy: -94.833 tors. eta vs tors. theta energy: -200.411 Dist. restrs. and SS energy: 15.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -2290.154623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.154623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.406847 (E_RNA) where: Base-Base interactions energy: -1637.867 where: short stacking energy: -653.209 Base-Backbone interact. energy: 4.572 local terms energy: -663.111696 where: bonds (distance) C4'-P energy: -122.502 bonds (distance) P-C4' energy: -116.924 flat angles C4'-P-C4' energy: -143.210 flat angles P-C4'-P energy: -89.171 tors. eta vs tors. theta energy: -191.305 Dist. restrs. and SS energy: 6.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -2224.928380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.928380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.918539 (E_RNA) where: Base-Base interactions energy: -1590.374 where: short stacking energy: -655.933 Base-Backbone interact. energy: 4.363 local terms energy: -641.908109 where: bonds (distance) C4'-P energy: -113.933 bonds (distance) P-C4' energy: -122.701 flat angles C4'-P-C4' energy: -144.876 flat angles P-C4'-P energy: -65.916 tors. eta vs tors. theta energy: -194.481 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -2133.215854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.215854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.452799 (E_RNA) where: Base-Base interactions energy: -1539.435 where: short stacking energy: -649.927 Base-Backbone interact. energy: 1.453 local terms energy: -610.471138 where: bonds (distance) C4'-P energy: -110.300 bonds (distance) P-C4' energy: -105.557 flat angles C4'-P-C4' energy: -120.267 flat angles P-C4'-P energy: -79.356 tors. eta vs tors. theta energy: -194.991 Dist. restrs. and SS energy: 15.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2795.796347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.796347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.763404 (E_RNA) where: Base-Base interactions energy: -2000.637 where: short stacking energy: -860.452 Base-Backbone interact. energy: -1.692 local terms energy: -796.435259 where: bonds (distance) C4'-P energy: -137.596 bonds (distance) P-C4' energy: -142.856 flat angles C4'-P-C4' energy: -163.032 flat angles P-C4'-P energy: -115.606 tors. eta vs tors. theta energy: -237.345 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2723.119335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.119335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.684401 (E_RNA) where: Base-Base interactions energy: -1959.504 where: short stacking energy: -809.196 Base-Backbone interact. energy: -1.842 local terms energy: -765.338951 where: bonds (distance) C4'-P energy: -145.811 bonds (distance) P-C4' energy: -114.453 flat angles C4'-P-C4' energy: -158.028 flat angles P-C4'-P energy: -106.655 tors. eta vs tors. theta energy: -240.393 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2660.770213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.770213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.074194 (E_RNA) where: Base-Base interactions energy: -1895.287 where: short stacking energy: -808.497 Base-Backbone interact. energy: -4.874 local terms energy: -767.912929 where: bonds (distance) C4'-P energy: -135.297 bonds (distance) P-C4' energy: -129.858 flat angles C4'-P-C4' energy: -167.207 flat angles P-C4'-P energy: -102.874 tors. eta vs tors. theta energy: -232.677 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2618.031761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.031761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.180191 (E_RNA) where: Base-Base interactions energy: -1870.722 where: short stacking energy: -789.194 Base-Backbone interact. energy: 0.039 local terms energy: -749.496370 where: bonds (distance) C4'-P energy: -138.079 bonds (distance) P-C4' energy: -134.539 flat angles C4'-P-C4' energy: -159.109 flat angles P-C4'-P energy: -93.877 tors. eta vs tors. theta energy: -223.892 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -2538.311612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.311612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.415974 (E_RNA) where: Base-Base interactions energy: -1829.407 where: short stacking energy: -750.792 Base-Backbone interact. energy: 6.174 local terms energy: -717.182580 where: bonds (distance) C4'-P energy: -140.007 bonds (distance) P-C4' energy: -105.356 flat angles C4'-P-C4' energy: -154.090 flat angles P-C4'-P energy: -109.536 tors. eta vs tors. theta energy: -208.194 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -2456.418420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.418420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.154956 (E_RNA) where: Base-Base interactions energy: -1753.915 where: short stacking energy: -707.309 Base-Backbone interact. energy: -1.015 local terms energy: -706.224533 where: bonds (distance) C4'-P energy: -133.595 bonds (distance) P-C4' energy: -116.559 flat angles C4'-P-C4' energy: -142.281 flat angles P-C4'-P energy: -97.814 tors. eta vs tors. theta energy: -215.975 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: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -2299.903130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.903130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.007875 (E_RNA) where: Base-Base interactions energy: -1625.666 where: short stacking energy: -670.432 Base-Backbone interact. energy: -2.003 local terms energy: -678.339181 where: bonds (distance) C4'-P energy: -124.307 bonds (distance) P-C4' energy: -118.537 flat angles C4'-P-C4' energy: -156.366 flat angles P-C4'-P energy: -96.815 tors. eta vs tors. theta energy: -182.314 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: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -2272.347839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.347839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.871080 (E_RNA) where: Base-Base interactions energy: -1651.060 where: short stacking energy: -688.789 Base-Backbone interact. energy: -1.811 local terms energy: -630.000608 where: bonds (distance) C4'-P energy: -105.516 bonds (distance) P-C4' energy: -102.823 flat angles C4'-P-C4' energy: -139.776 flat angles P-C4'-P energy: -88.986 tors. eta vs tors. theta energy: -192.899 Dist. restrs. and SS energy: 10.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -2216.778263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.778263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.918181 (E_RNA) where: Base-Base interactions energy: -1582.546 where: short stacking energy: -677.248 Base-Backbone interact. energy: -3.770 local terms energy: -640.601836 where: bonds (distance) C4'-P energy: -107.419 bonds (distance) P-C4' energy: -104.009 flat angles C4'-P-C4' energy: -144.152 flat angles P-C4'-P energy: -86.321 tors. eta vs tors. theta energy: -198.701 Dist. restrs. and SS energy: 10.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -2126.805630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.805630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.668178 (E_RNA) where: Base-Base interactions energy: -1555.044 where: short stacking energy: -655.881 Base-Backbone interact. energy: 0.848 local terms energy: -581.472047 where: bonds (distance) C4'-P energy: -79.579 bonds (distance) P-C4' energy: -109.816 flat angles C4'-P-C4' energy: -142.966 flat angles P-C4'-P energy: -64.093 tors. eta vs tors. theta energy: -185.017 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2805.914865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.914865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.995314 (E_RNA) where: Base-Base interactions energy: -1984.735 where: short stacking energy: -849.754 Base-Backbone interact. energy: -0.074 local terms energy: -825.186222 where: bonds (distance) C4'-P energy: -144.112 bonds (distance) P-C4' energy: -152.658 flat angles C4'-P-C4' energy: -165.737 flat angles P-C4'-P energy: -108.925 tors. eta vs tors. theta energy: -253.755 Dist. restrs. and SS energy: 4.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2724.161793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.161793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.877229 (E_RNA) where: Base-Base interactions energy: -1926.066 where: short stacking energy: -828.217 Base-Backbone interact. energy: -1.891 local terms energy: -800.920730 where: bonds (distance) C4'-P energy: -137.312 bonds (distance) P-C4' energy: -140.329 flat angles C4'-P-C4' energy: -162.618 flat angles P-C4'-P energy: -114.832 tors. eta vs tors. theta energy: -245.830 Dist. restrs. and SS energy: 4.715 (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: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2667.896377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.896377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.838845 (E_RNA) where: Base-Base interactions energy: -1935.374 where: short stacking energy: -778.866 Base-Backbone interact. energy: -0.903 local terms energy: -740.562576 where: bonds (distance) C4'-P energy: -126.180 bonds (distance) P-C4' energy: -125.235 flat angles C4'-P-C4' energy: -146.070 flat angles P-C4'-P energy: -109.744 tors. eta vs tors. theta energy: -233.334 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2614.136929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.136929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.824321 (E_RNA) where: Base-Base interactions energy: -1855.302 where: short stacking energy: -777.122 Base-Backbone interact. energy: -3.113 local terms energy: -758.409051 where: bonds (distance) C4'-P energy: -138.539 bonds (distance) P-C4' energy: -129.193 flat angles C4'-P-C4' energy: -158.904 flat angles P-C4'-P energy: -97.960 tors. eta vs tors. theta energy: -233.812 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -2558.874197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.874197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.468321 (E_RNA) where: Base-Base interactions energy: -1851.137 where: short stacking energy: -777.227 Base-Backbone interact. energy: -0.615 local terms energy: -711.715940 where: bonds (distance) C4'-P energy: -107.362 bonds (distance) P-C4' energy: -123.038 flat angles C4'-P-C4' energy: -158.438 flat angles P-C4'-P energy: -109.828 tors. eta vs tors. theta energy: -213.050 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -2443.381985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.381985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.198164 (E_RNA) where: Base-Base interactions energy: -1744.956 where: short stacking energy: -705.456 Base-Backbone interact. energy: 0.707 local terms energy: -705.948445 where: bonds (distance) C4'-P energy: -123.499 bonds (distance) P-C4' energy: -121.267 flat angles C4'-P-C4' energy: -154.459 flat angles P-C4'-P energy: -98.031 tors. eta vs tors. theta energy: -208.693 Dist. restrs. and SS energy: 6.816 (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: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -2303.862180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.862180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.377904 (E_RNA) where: Base-Base interactions energy: -1659.576 where: short stacking energy: -684.907 Base-Backbone interact. energy: 0.403 local terms energy: -656.205242 where: bonds (distance) C4'-P energy: -115.925 bonds (distance) P-C4' energy: -116.293 flat angles C4'-P-C4' energy: -142.428 flat angles P-C4'-P energy: -82.372 tors. eta vs tors. theta energy: -199.188 Dist. restrs. and SS energy: 11.516 (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: 413 Temperature: 1.250000 Total energy: -2362.620230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.620230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.377121 (E_RNA) where: Base-Base interactions energy: -1709.328 where: short stacking energy: -687.474 Base-Backbone interact. energy: -4.139 local terms energy: -654.909994 where: bonds (distance) C4'-P energy: -136.010 bonds (distance) P-C4' energy: -108.681 flat angles C4'-P-C4' energy: -129.723 flat angles P-C4'-P energy: -85.113 tors. eta vs tors. theta energy: -195.383 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -2186.258514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.258514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.686636 (E_RNA) where: Base-Base interactions energy: -1579.843 where: short stacking energy: -659.131 Base-Backbone interact. energy: 1.368 local terms energy: -619.211751 where: bonds (distance) C4'-P energy: -114.722 bonds (distance) P-C4' energy: -129.374 flat angles C4'-P-C4' energy: -115.403 flat angles P-C4'-P energy: -74.484 tors. eta vs tors. theta energy: -185.229 Dist. restrs. and SS energy: 11.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -2077.256257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.256257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.093469 (E_RNA) where: Base-Base interactions energy: -1508.894 where: short stacking energy: -606.835 Base-Backbone interact. energy: -1.658 local terms energy: -576.540898 where: bonds (distance) C4'-P energy: -94.779 bonds (distance) P-C4' energy: -118.334 flat angles C4'-P-C4' energy: -128.223 flat angles P-C4'-P energy: -70.018 tors. eta vs tors. theta energy: -165.186 Dist. restrs. and SS energy: 9.837 (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: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2778.272574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.272574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.126363 (E_RNA) where: Base-Base interactions energy: -1991.377 where: short stacking energy: -842.642 Base-Backbone interact. energy: -0.561 local terms energy: -789.189253 where: bonds (distance) C4'-P energy: -123.796 bonds (distance) P-C4' energy: -134.165 flat angles C4'-P-C4' energy: -162.807 flat angles P-C4'-P energy: -116.464 tors. eta vs tors. theta energy: -251.958 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2726.916839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.916839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.319485 (E_RNA) where: Base-Base interactions energy: -1925.465 where: short stacking energy: -793.205 Base-Backbone interact. energy: 0.641 local terms energy: -806.494840 where: bonds (distance) C4'-P energy: -148.362 bonds (distance) P-C4' energy: -138.332 flat angles C4'-P-C4' energy: -168.692 flat angles P-C4'-P energy: -113.656 tors. eta vs tors. theta energy: -237.454 Dist. restrs. and SS energy: 4.403 (S_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: 414 Temperature: 1.000000 Total energy: -2644.267554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.267554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.764146 (E_RNA) where: Base-Base interactions energy: -1901.840 where: short stacking energy: -808.725 Base-Backbone interact. energy: -1.516 local terms energy: -745.407895 where: bonds (distance) C4'-P energy: -134.380 bonds (distance) P-C4' energy: -114.238 flat angles C4'-P-C4' energy: -159.273 flat angles P-C4'-P energy: -101.376 tors. eta vs tors. theta energy: -236.142 Dist. restrs. and SS energy: 4.497 (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: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2626.815757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.815757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.645443 (E_RNA) where: Base-Base interactions energy: -1893.731 where: short stacking energy: -797.151 Base-Backbone interact. energy: -3.654 local terms energy: -739.259901 where: bonds (distance) C4'-P energy: -119.928 bonds (distance) P-C4' energy: -125.761 flat angles C4'-P-C4' energy: -164.100 flat angles P-C4'-P energy: -96.364 tors. eta vs tors. theta energy: -233.107 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: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2531.914436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.914436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.675248 (E_RNA) where: Base-Base interactions energy: -1833.356 where: short stacking energy: -751.978 Base-Backbone interact. energy: 1.514 local terms energy: -703.833809 where: bonds (distance) C4'-P energy: -118.319 bonds (distance) P-C4' energy: -135.180 flat angles C4'-P-C4' energy: -143.366 flat angles P-C4'-P energy: -98.097 tors. eta vs tors. theta energy: -208.872 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -2457.997623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.997623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.053063 (E_RNA) where: Base-Base interactions energy: -1797.402 where: short stacking energy: -738.341 Base-Backbone interact. energy: 1.251 local terms energy: -666.902213 where: bonds (distance) C4'-P energy: -120.491 bonds (distance) P-C4' energy: -110.279 flat angles C4'-P-C4' energy: -139.803 flat angles P-C4'-P energy: -77.081 tors. eta vs tors. theta energy: -219.248 Dist. restrs. and SS energy: 5.055 (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: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -2358.268224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.268224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.147537 (E_RNA) where: Base-Base interactions energy: -1674.408 where: short stacking energy: -719.336 Base-Backbone interact. energy: 2.484 local terms energy: -697.223939 where: bonds (distance) C4'-P energy: -114.396 bonds (distance) P-C4' energy: -127.100 flat angles C4'-P-C4' energy: -148.485 flat angles P-C4'-P energy: -96.090 tors. eta vs tors. theta energy: -211.153 Dist. restrs. and SS energy: 10.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -2317.824015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.824015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.470320 (E_RNA) where: Base-Base interactions energy: -1675.120 where: short stacking energy: -713.521 Base-Backbone interact. energy: -3.587 local terms energy: -643.763684 where: bonds (distance) C4'-P energy: -103.954 bonds (distance) P-C4' energy: -129.186 flat angles C4'-P-C4' energy: -135.600 flat angles P-C4'-P energy: -87.008 tors. eta vs tors. theta energy: -188.016 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -2276.437269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.437269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.258222 (E_RNA) where: Base-Base interactions energy: -1657.286 where: short stacking energy: -678.204 Base-Backbone interact. energy: 1.771 local terms energy: -623.743323 where: bonds (distance) C4'-P energy: -122.821 bonds (distance) P-C4' energy: -94.159 flat angles C4'-P-C4' energy: -126.406 flat angles P-C4'-P energy: -83.799 tors. eta vs tors. theta energy: -196.559 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -2116.866598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.866598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.314818 (E_RNA) where: Base-Base interactions energy: -1527.792 where: short stacking energy: -647.390 Base-Backbone interact. energy: -2.687 local terms energy: -593.836566 where: bonds (distance) C4'-P energy: -101.861 bonds (distance) P-C4' energy: -101.754 flat angles C4'-P-C4' energy: -138.241 flat angles P-C4'-P energy: -62.596 tors. eta vs tors. theta energy: -189.384 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: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2800.163737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.163737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.647877 (E_RNA) where: Base-Base interactions energy: -1986.203 where: short stacking energy: -847.636 Base-Backbone interact. energy: -3.264 local terms energy: -814.181662 where: bonds (distance) C4'-P energy: -146.106 bonds (distance) P-C4' energy: -125.865 flat angles C4'-P-C4' energy: -172.320 flat angles P-C4'-P energy: -116.557 tors. eta vs tors. theta energy: -253.334 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2730.760384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.760384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.758022 (E_RNA) where: Base-Base interactions energy: -1938.947 where: short stacking energy: -805.529 Base-Backbone interact. energy: -2.035 local terms energy: -794.775530 where: bonds (distance) C4'-P energy: -138.777 bonds (distance) P-C4' energy: -148.775 flat angles C4'-P-C4' energy: -157.121 flat angles P-C4'-P energy: -107.368 tors. eta vs tors. theta energy: -242.734 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2652.731299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.731299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.193211 (E_RNA) where: Base-Base interactions energy: -1861.965 where: short stacking energy: -773.944 Base-Backbone interact. energy: -4.577 local terms energy: -788.651003 where: bonds (distance) C4'-P energy: -142.872 bonds (distance) P-C4' energy: -150.068 flat angles C4'-P-C4' energy: -171.971 flat angles P-C4'-P energy: -104.288 tors. eta vs tors. theta energy: -219.453 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2637.193154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.193154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.053549 (E_RNA) where: Base-Base interactions energy: -1892.254 where: short stacking energy: -796.254 Base-Backbone interact. energy: -4.428 local terms energy: -752.371727 where: bonds (distance) C4'-P energy: -120.869 bonds (distance) P-C4' energy: -127.026 flat angles C4'-P-C4' energy: -163.677 flat angles P-C4'-P energy: -94.193 tors. eta vs tors. theta energy: -246.606 Dist. restrs. and SS energy: 11.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -2551.820740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.820740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.803232 (E_RNA) where: Base-Base interactions energy: -1824.225 where: short stacking energy: -759.005 Base-Backbone interact. energy: -4.698 local terms energy: -726.879488 where: bonds (distance) C4'-P energy: -111.321 bonds (distance) P-C4' energy: -118.556 flat angles C4'-P-C4' energy: -164.106 flat angles P-C4'-P energy: -111.088 tors. eta vs tors. theta energy: -221.809 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -2488.044691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.044691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.673750 (E_RNA) where: Base-Base interactions energy: -1767.461 where: short stacking energy: -750.801 Base-Backbone interact. energy: -2.522 local terms energy: -722.691242 where: bonds (distance) C4'-P energy: -130.737 bonds (distance) P-C4' energy: -119.173 flat angles C4'-P-C4' energy: -155.658 flat angles P-C4'-P energy: -101.793 tors. eta vs tors. theta energy: -215.330 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -2300.046793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.046793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.804829 (E_RNA) where: Base-Base interactions energy: -1636.305 where: short stacking energy: -667.322 Base-Backbone interact. energy: -1.663 local terms energy: -669.837327 where: bonds (distance) C4'-P energy: -106.645 bonds (distance) P-C4' energy: -118.026 flat angles C4'-P-C4' energy: -149.865 flat angles P-C4'-P energy: -92.692 tors. eta vs tors. theta energy: -202.610 Dist. restrs. and SS energy: 7.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -2335.267613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.267613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.335678 (E_RNA) where: Base-Base interactions energy: -1702.908 where: short stacking energy: -705.746 Base-Backbone interact. energy: -2.661 local terms energy: -634.766064 where: bonds (distance) C4'-P energy: -103.202 bonds (distance) P-C4' energy: -112.218 flat angles C4'-P-C4' energy: -132.553 flat angles P-C4'-P energy: -92.178 tors. eta vs tors. theta energy: -194.614 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -2228.940516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.940516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.252421 (E_RNA) where: Base-Base interactions energy: -1621.418 where: short stacking energy: -663.195 Base-Backbone interact. energy: -2.225 local terms energy: -608.608650 where: bonds (distance) C4'-P energy: -98.321 bonds (distance) P-C4' energy: -111.008 flat angles C4'-P-C4' energy: -135.284 flat angles P-C4'-P energy: -74.353 tors. eta vs tors. theta energy: -189.643 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -2159.781528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.781528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.866298 (E_RNA) where: Base-Base interactions energy: -1544.779 where: short stacking energy: -630.895 Base-Backbone interact. energy: -4.162 local terms energy: -619.924864 where: bonds (distance) C4'-P energy: -132.464 bonds (distance) P-C4' energy: -106.797 flat angles C4'-P-C4' energy: -126.448 flat angles P-C4'-P energy: -68.451 tors. eta vs tors. theta energy: -185.764 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: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2803.374437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2803.374437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.064935 (E_RNA) where: Base-Base interactions energy: -1982.576 where: short stacking energy: -839.314 Base-Backbone interact. energy: -2.906 local terms energy: -819.582777 where: bonds (distance) C4'-P energy: -145.408 bonds (distance) P-C4' energy: -141.908 flat angles C4'-P-C4' energy: -175.152 flat angles P-C4'-P energy: -115.249 tors. eta vs tors. theta energy: -241.865 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2714.234679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.234679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.141981 (E_RNA) where: Base-Base interactions energy: -1946.381 where: short stacking energy: -811.298 Base-Backbone interact. energy: -2.939 local terms energy: -768.821483 where: bonds (distance) C4'-P energy: -121.064 bonds (distance) P-C4' energy: -125.471 flat angles C4'-P-C4' energy: -165.124 flat angles P-C4'-P energy: -113.438 tors. eta vs tors. theta energy: -243.725 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2697.332995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.332995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.289399 (E_RNA) where: Base-Base interactions energy: -1942.646 where: short stacking energy: -811.382 Base-Backbone interact. energy: -1.683 local terms energy: -763.959938 where: bonds (distance) C4'-P energy: -134.586 bonds (distance) P-C4' energy: -141.317 flat angles C4'-P-C4' energy: -151.142 flat angles P-C4'-P energy: -98.169 tors. eta vs tors. theta energy: -238.746 Dist. restrs. and SS energy: 10.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2609.710569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.710569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.695463 (E_RNA) where: Base-Base interactions energy: -1874.589 where: short stacking energy: -799.283 Base-Backbone interact. energy: -1.530 local terms energy: -736.576536 where: bonds (distance) C4'-P energy: -117.624 bonds (distance) P-C4' energy: -128.489 flat angles C4'-P-C4' energy: -161.636 flat angles P-C4'-P energy: -106.080 tors. eta vs tors. theta energy: -222.748 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2550.215072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.215072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.120875 (E_RNA) where: Base-Base interactions energy: -1834.115 where: short stacking energy: -770.731 Base-Backbone interact. energy: -3.768 local terms energy: -717.237540 where: bonds (distance) C4'-P energy: -109.382 bonds (distance) P-C4' energy: -118.484 flat angles C4'-P-C4' energy: -157.799 flat angles P-C4'-P energy: -111.359 tors. eta vs tors. theta energy: -220.212 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: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -2521.502903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.502903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.853469 (E_RNA) where: Base-Base interactions energy: -1817.501 where: short stacking energy: -748.057 Base-Backbone interact. energy: 0.651 local terms energy: -707.002698 where: bonds (distance) C4'-P energy: -110.168 bonds (distance) P-C4' energy: -126.469 flat angles C4'-P-C4' energy: -155.288 flat angles P-C4'-P energy: -108.615 tors. eta vs tors. theta energy: -206.462 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -2370.121779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.121779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.638938 (E_RNA) where: Base-Base interactions energy: -1679.230 where: short stacking energy: -710.091 Base-Backbone interact. energy: 4.569 local terms energy: -702.977325 where: bonds (distance) C4'-P energy: -111.090 bonds (distance) P-C4' energy: -128.969 flat angles C4'-P-C4' energy: -150.987 flat angles P-C4'-P energy: -101.218 tors. eta vs tors. theta energy: -210.714 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: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -2347.570438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.570438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.550560 (E_RNA) where: Base-Base interactions energy: -1711.851 where: short stacking energy: -697.430 Base-Backbone interact. energy: -2.775 local terms energy: -635.923697 where: bonds (distance) C4'-P energy: -90.336 bonds (distance) P-C4' energy: -121.138 flat angles C4'-P-C4' energy: -146.756 flat angles P-C4'-P energy: -74.233 tors. eta vs tors. theta energy: -203.461 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -2260.766023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.766023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.420165 (E_RNA) where: Base-Base interactions energy: -1629.657 where: short stacking energy: -684.444 Base-Backbone interact. energy: 2.976 local terms energy: -639.739678 where: bonds (distance) C4'-P energy: -100.866 bonds (distance) P-C4' energy: -132.283 flat angles C4'-P-C4' energy: -141.323 flat angles P-C4'-P energy: -75.727 tors. eta vs tors. theta energy: -189.540 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -2145.657578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.657578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.401732 (E_RNA) where: Base-Base interactions energy: -1506.063 where: short stacking energy: -623.609 Base-Backbone interact. energy: -0.185 local terms energy: -653.153933 where: bonds (distance) C4'-P energy: -113.912 bonds (distance) P-C4' energy: -111.132 flat angles C4'-P-C4' energy: -131.739 flat angles P-C4'-P energy: -92.275 tors. eta vs tors. theta energy: -204.096 Dist. restrs. and SS energy: 13.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2784.217874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.217874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.032466 (E_RNA) where: Base-Base interactions energy: -1967.233 where: short stacking energy: -837.328 Base-Backbone interact. energy: 1.094 local terms energy: -819.892703 where: bonds (distance) C4'-P energy: -138.694 bonds (distance) P-C4' energy: -141.068 flat angles C4'-P-C4' energy: -172.505 flat angles P-C4'-P energy: -122.346 tors. eta vs tors. theta energy: -245.281 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2728.463253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.463253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.754744 (E_RNA) where: Base-Base interactions energy: -1950.611 where: short stacking energy: -816.856 Base-Backbone interact. energy: -0.684 local terms energy: -780.459573 where: bonds (distance) C4'-P energy: -151.414 bonds (distance) P-C4' energy: -129.123 flat angles C4'-P-C4' energy: -168.016 flat angles P-C4'-P energy: -96.339 tors. eta vs tors. theta energy: -235.567 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2729.224483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.224483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.194136 (E_RNA) where: Base-Base interactions energy: -1957.465 where: short stacking energy: -810.924 Base-Backbone interact. energy: -2.602 local terms energy: -779.127299 where: bonds (distance) C4'-P energy: -131.181 bonds (distance) P-C4' energy: -142.763 flat angles C4'-P-C4' energy: -153.081 flat angles P-C4'-P energy: -108.533 tors. eta vs tors. theta energy: -243.570 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2590.080177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.080177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.495472 (E_RNA) where: Base-Base interactions energy: -1847.098 where: short stacking energy: -746.368 Base-Backbone interact. energy: -3.091 local terms energy: -744.306473 where: bonds (distance) C4'-P energy: -130.342 bonds (distance) P-C4' energy: -120.737 flat angles C4'-P-C4' energy: -154.939 flat angles P-C4'-P energy: -111.149 tors. eta vs tors. theta energy: -227.139 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -2564.399317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.399317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.245794 (E_RNA) where: Base-Base interactions energy: -1809.309 where: short stacking energy: -748.347 Base-Backbone interact. energy: -0.308 local terms energy: -756.627979 where: bonds (distance) C4'-P energy: -139.385 bonds (distance) P-C4' energy: -147.336 flat angles C4'-P-C4' energy: -143.075 flat angles P-C4'-P energy: -108.548 tors. eta vs tors. theta energy: -218.284 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -2456.512882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.512882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.571288 (E_RNA) where: Base-Base interactions energy: -1765.152 where: short stacking energy: -712.205 Base-Backbone interact. energy: -1.050 local terms energy: -697.369360 where: bonds (distance) C4'-P energy: -116.183 bonds (distance) P-C4' energy: -122.783 flat angles C4'-P-C4' energy: -151.943 flat angles P-C4'-P energy: -98.554 tors. eta vs tors. theta energy: -207.905 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -2307.656309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.656309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.052283 (E_RNA) where: Base-Base interactions energy: -1656.239 where: short stacking energy: -669.807 Base-Backbone interact. energy: 0.194 local terms energy: -659.007154 where: bonds (distance) C4'-P energy: -99.189 bonds (distance) P-C4' energy: -128.789 flat angles C4'-P-C4' energy: -141.371 flat angles P-C4'-P energy: -86.504 tors. eta vs tors. theta energy: -203.154 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -2350.410423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.410423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.123593 (E_RNA) where: Base-Base interactions energy: -1678.763 where: short stacking energy: -659.877 Base-Backbone interact. energy: 1.152 local terms energy: -678.512558 where: bonds (distance) C4'-P energy: -117.319 bonds (distance) P-C4' energy: -125.456 flat angles C4'-P-C4' energy: -143.458 flat angles P-C4'-P energy: -87.887 tors. eta vs tors. theta energy: -204.393 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -2236.172060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.172060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.113401 (E_RNA) where: Base-Base interactions energy: -1626.986 where: short stacking energy: -647.809 Base-Backbone interact. energy: -2.068 local terms energy: -612.059452 where: bonds (distance) C4'-P energy: -108.488 bonds (distance) P-C4' energy: -95.602 flat angles C4'-P-C4' energy: -143.422 flat angles P-C4'-P energy: -82.652 tors. eta vs tors. theta energy: -181.896 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -2185.651814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.651814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.741469 (E_RNA) where: Base-Base interactions energy: -1565.294 where: short stacking energy: -646.003 Base-Backbone interact. energy: -1.398 local terms energy: -634.049289 where: bonds (distance) C4'-P energy: -107.247 bonds (distance) P-C4' energy: -120.836 flat angles C4'-P-C4' energy: -126.304 flat angles P-C4'-P energy: -93.483 tors. eta vs tors. theta energy: -186.179 Dist. restrs. and SS energy: 15.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2784.006952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.006952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.371009 (E_RNA) where: Base-Base interactions energy: -1995.686 where: short stacking energy: -842.837 Base-Backbone interact. energy: -1.248 local terms energy: -790.437186 where: bonds (distance) C4'-P energy: -141.412 bonds (distance) P-C4' energy: -133.197 flat angles C4'-P-C4' energy: -160.872 flat angles P-C4'-P energy: -115.626 tors. eta vs tors. theta energy: -239.329 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2742.753444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.753444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.985304 (E_RNA) where: Base-Base interactions energy: -1932.684 where: short stacking energy: -825.721 Base-Backbone interact. energy: -0.542 local terms energy: -811.759271 where: bonds (distance) C4'-P energy: -137.379 bonds (distance) P-C4' energy: -147.250 flat angles C4'-P-C4' energy: -168.737 flat angles P-C4'-P energy: -117.893 tors. eta vs tors. theta energy: -240.500 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2666.052170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.052170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.088946 (E_RNA) where: Base-Base interactions energy: -1917.558 where: short stacking energy: -810.419 Base-Backbone interact. energy: -0.525 local terms energy: -759.005265 where: bonds (distance) C4'-P energy: -129.376 bonds (distance) P-C4' energy: -126.565 flat angles C4'-P-C4' energy: -166.667 flat angles P-C4'-P energy: -99.781 tors. eta vs tors. theta energy: -236.616 Dist. restrs. and SS energy: 11.037 (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: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2605.017395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.017395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.352370 (E_RNA) where: Base-Base interactions energy: -1882.785 where: short stacking energy: -777.281 Base-Backbone interact. energy: -3.585 local terms energy: -722.982450 where: bonds (distance) C4'-P energy: -117.086 bonds (distance) P-C4' energy: -116.931 flat angles C4'-P-C4' energy: -159.481 flat angles P-C4'-P energy: -101.201 tors. eta vs tors. theta energy: -228.284 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2536.242938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.242938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.267920 (E_RNA) where: Base-Base interactions energy: -1819.403 where: short stacking energy: -766.642 Base-Backbone interact. energy: -2.072 local terms energy: -717.793028 where: bonds (distance) C4'-P energy: -118.773 bonds (distance) P-C4' energy: -118.309 flat angles C4'-P-C4' energy: -153.550 flat angles P-C4'-P energy: -99.293 tors. eta vs tors. theta energy: -227.868 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -2452.231554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.231554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.140120 (E_RNA) where: Base-Base interactions energy: -1775.216 where: short stacking energy: -705.880 Base-Backbone interact. energy: -3.406 local terms energy: -676.517851 where: bonds (distance) C4'-P energy: -108.443 bonds (distance) P-C4' energy: -120.060 flat angles C4'-P-C4' energy: -148.508 flat angles P-C4'-P energy: -91.136 tors. eta vs tors. theta energy: -208.370 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -2400.821832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.821832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.784432 (E_RNA) where: Base-Base interactions energy: -1715.263 where: short stacking energy: -711.157 Base-Backbone interact. energy: -1.299 local terms energy: -688.222705 where: bonds (distance) C4'-P energy: -119.051 bonds (distance) P-C4' energy: -108.511 flat angles C4'-P-C4' energy: -135.955 flat angles P-C4'-P energy: -107.416 tors. eta vs tors. theta energy: -217.290 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -2270.369324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.369324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.251342 (E_RNA) where: Base-Base interactions energy: -1647.623 where: short stacking energy: -663.045 Base-Backbone interact. energy: -0.963 local terms energy: -630.665306 where: bonds (distance) C4'-P energy: -119.608 bonds (distance) P-C4' energy: -123.545 flat angles C4'-P-C4' energy: -124.746 flat angles P-C4'-P energy: -75.050 tors. eta vs tors. theta energy: -187.716 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -2264.390536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.390536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.017059 (E_RNA) where: Base-Base interactions energy: -1628.901 where: short stacking energy: -683.894 Base-Backbone interact. energy: -0.342 local terms energy: -639.774231 where: bonds (distance) C4'-P energy: -90.961 bonds (distance) P-C4' energy: -116.928 flat angles C4'-P-C4' energy: -137.491 flat angles P-C4'-P energy: -103.482 tors. eta vs tors. theta energy: -190.912 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -2116.158847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.158847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.177252 (E_RNA) where: Base-Base interactions energy: -1501.987 where: short stacking energy: -603.122 Base-Backbone interact. energy: -2.572 local terms energy: -631.619076 where: bonds (distance) C4'-P energy: -114.219 bonds (distance) P-C4' energy: -107.687 flat angles C4'-P-C4' energy: -137.577 flat angles P-C4'-P energy: -86.501 tors. eta vs tors. theta energy: -185.635 Dist. restrs. and SS energy: 20.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2776.918460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.918460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.591091 (E_RNA) where: Base-Base interactions energy: -1965.328 where: short stacking energy: -833.051 Base-Backbone interact. energy: -4.339 local terms energy: -810.923715 where: bonds (distance) C4'-P energy: -134.803 bonds (distance) P-C4' energy: -134.955 flat angles C4'-P-C4' energy: -174.249 flat angles P-C4'-P energy: -126.655 tors. eta vs tors. theta energy: -240.262 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2719.290240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.290240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.656518 (E_RNA) where: Base-Base interactions energy: -1945.993 where: short stacking energy: -823.577 Base-Backbone interact. energy: -0.674 local terms energy: -774.990041 where: bonds (distance) C4'-P energy: -127.448 bonds (distance) P-C4' energy: -141.890 flat angles C4'-P-C4' energy: -165.329 flat angles P-C4'-P energy: -101.651 tors. eta vs tors. theta energy: -238.672 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2676.364360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.364360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.549047 (E_RNA) where: Base-Base interactions energy: -1909.556 where: short stacking energy: -800.627 Base-Backbone interact. energy: -2.504 local terms energy: -773.488880 where: bonds (distance) C4'-P energy: -148.535 bonds (distance) P-C4' energy: -117.373 flat angles C4'-P-C4' energy: -172.096 flat angles P-C4'-P energy: -103.629 tors. eta vs tors. theta energy: -231.857 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: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2578.802084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.802084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.905438 (E_RNA) where: Base-Base interactions energy: -1833.264 where: short stacking energy: -758.892 Base-Backbone interact. energy: -4.480 local terms energy: -745.161917 where: bonds (distance) C4'-P energy: -130.163 bonds (distance) P-C4' energy: -138.566 flat angles C4'-P-C4' energy: -156.912 flat angles P-C4'-P energy: -99.982 tors. eta vs tors. theta energy: -219.539 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2536.870760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.870760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.933519 (E_RNA) where: Base-Base interactions energy: -1811.947 where: short stacking energy: -742.796 Base-Backbone interact. energy: -1.773 local terms energy: -727.214303 where: bonds (distance) C4'-P energy: -113.637 bonds (distance) P-C4' energy: -124.944 flat angles C4'-P-C4' energy: -166.062 flat angles P-C4'-P energy: -103.898 tors. eta vs tors. theta energy: -218.673 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -2455.138724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.138724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.421372 (E_RNA) where: Base-Base interactions energy: -1754.723 where: short stacking energy: -747.529 Base-Backbone interact. energy: 0.055 local terms energy: -708.753438 where: bonds (distance) C4'-P energy: -99.716 bonds (distance) P-C4' energy: -140.931 flat angles C4'-P-C4' energy: -152.135 flat angles P-C4'-P energy: -98.589 tors. eta vs tors. theta energy: -217.383 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -2365.665681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.665681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.110534 (E_RNA) where: Base-Base interactions energy: -1686.957 where: short stacking energy: -697.837 Base-Backbone interact. energy: -0.409 local terms energy: -683.744656 where: bonds (distance) C4'-P energy: -127.464 bonds (distance) P-C4' energy: -122.110 flat angles C4'-P-C4' energy: -149.075 flat angles P-C4'-P energy: -100.790 tors. eta vs tors. theta energy: -184.304 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -2238.222897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.222897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.108752 (E_RNA) where: Base-Base interactions energy: -1632.086 where: short stacking energy: -696.270 Base-Backbone interact. energy: -2.273 local terms energy: -611.750142 where: bonds (distance) C4'-P energy: -99.933 bonds (distance) P-C4' energy: -110.739 flat angles C4'-P-C4' energy: -137.022 flat angles P-C4'-P energy: -75.732 tors. eta vs tors. theta energy: -188.325 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: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -2244.025779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.025779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.168471 (E_RNA) where: Base-Base interactions energy: -1610.305 where: short stacking energy: -665.118 Base-Backbone interact. energy: -0.476 local terms energy: -646.388034 where: bonds (distance) C4'-P energy: -105.479 bonds (distance) P-C4' energy: -110.277 flat angles C4'-P-C4' energy: -149.541 flat angles P-C4'-P energy: -84.107 tors. eta vs tors. theta energy: -196.984 Dist. restrs. and SS energy: 13.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -2195.645029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.645029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.000356 (E_RNA) where: Base-Base interactions energy: -1622.434 where: short stacking energy: -657.215 Base-Backbone interact. energy: 0.602 local terms energy: -584.168372 where: bonds (distance) C4'-P energy: -97.127 bonds (distance) P-C4' energy: -105.376 flat angles C4'-P-C4' energy: -122.758 flat angles P-C4'-P energy: -71.427 tors. eta vs tors. theta energy: -187.481 Dist. restrs. and SS energy: 10.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2762.636412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.636412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.929657 (E_RNA) where: Base-Base interactions energy: -1968.199 where: short stacking energy: -808.018 Base-Backbone interact. energy: -1.448 local terms energy: -796.282686 where: bonds (distance) C4'-P energy: -139.096 bonds (distance) P-C4' energy: -142.468 flat angles C4'-P-C4' energy: -165.762 flat angles P-C4'-P energy: -118.043 tors. eta vs tors. theta energy: -230.915 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2731.183130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.183130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.437354 (E_RNA) where: Base-Base interactions energy: -1957.612 where: short stacking energy: -821.340 Base-Backbone interact. energy: -2.236 local terms energy: -773.589357 where: bonds (distance) C4'-P energy: -131.920 bonds (distance) P-C4' energy: -138.507 flat angles C4'-P-C4' energy: -163.615 flat angles P-C4'-P energy: -105.475 tors. eta vs tors. theta energy: -234.072 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2678.889697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.889697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.223333 (E_RNA) where: Base-Base interactions energy: -1925.230 where: short stacking energy: -801.887 Base-Backbone interact. energy: -2.931 local terms energy: -761.062253 where: bonds (distance) C4'-P energy: -115.967 bonds (distance) P-C4' energy: -137.356 flat angles C4'-P-C4' energy: -162.766 flat angles P-C4'-P energy: -108.677 tors. eta vs tors. theta energy: -236.295 Dist. restrs. and SS energy: 10.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2582.992267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.992267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.815695 (E_RNA) where: Base-Base interactions energy: -1849.426 where: short stacking energy: -762.580 Base-Backbone interact. energy: -3.695 local terms energy: -733.694746 where: bonds (distance) C4'-P energy: -120.649 bonds (distance) P-C4' energy: -145.197 flat angles C4'-P-C4' energy: -142.511 flat angles P-C4'-P energy: -104.098 tors. eta vs tors. theta energy: -221.240 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2544.946038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.946038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.159957 (E_RNA) where: Base-Base interactions energy: -1815.959 where: short stacking energy: -762.043 Base-Backbone interact. energy: -2.692 local terms energy: -731.508929 where: bonds (distance) C4'-P energy: -128.244 bonds (distance) P-C4' energy: -130.758 flat angles C4'-P-C4' energy: -153.757 flat angles P-C4'-P energy: -100.604 tors. eta vs tors. theta energy: -218.146 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: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -2485.418036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.418036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.714352 (E_RNA) where: Base-Base interactions energy: -1731.211 where: short stacking energy: -733.524 Base-Backbone interact. energy: -0.701 local terms energy: -762.802416 where: bonds (distance) C4'-P energy: -127.474 bonds (distance) P-C4' energy: -145.074 flat angles C4'-P-C4' energy: -155.621 flat angles P-C4'-P energy: -111.778 tors. eta vs tors. theta energy: -222.855 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: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -2379.061789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.061789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.731133 (E_RNA) where: Base-Base interactions energy: -1702.637 where: short stacking energy: -700.373 Base-Backbone interact. energy: -0.846 local terms energy: -680.248711 where: bonds (distance) C4'-P energy: -121.526 bonds (distance) P-C4' energy: -118.302 flat angles C4'-P-C4' energy: -144.599 flat angles P-C4'-P energy: -90.309 tors. eta vs tors. theta energy: -205.513 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -2291.603606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.603606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.008199 (E_RNA) where: Base-Base interactions energy: -1654.029 where: short stacking energy: -692.420 Base-Backbone interact. energy: 1.753 local terms energy: -643.731620 where: bonds (distance) C4'-P energy: -111.599 bonds (distance) P-C4' energy: -118.357 flat angles C4'-P-C4' energy: -131.502 flat angles P-C4'-P energy: -82.204 tors. eta vs tors. theta energy: -200.068 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -2212.273862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.273862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.122917 (E_RNA) where: Base-Base interactions energy: -1609.214 where: short stacking energy: -657.935 Base-Backbone interact. energy: 1.949 local terms energy: -611.857977 where: bonds (distance) C4'-P energy: -104.996 bonds (distance) P-C4' energy: -93.305 flat angles C4'-P-C4' energy: -125.707 flat angles P-C4'-P energy: -92.756 tors. eta vs tors. theta energy: -195.094 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -2116.244764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.244764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.903187 (E_RNA) where: Base-Base interactions energy: -1556.442 where: short stacking energy: -632.326 Base-Backbone interact. energy: -2.039 local terms energy: -572.421652 where: bonds (distance) C4'-P energy: -79.965 bonds (distance) P-C4' energy: -98.748 flat angles C4'-P-C4' energy: -132.595 flat angles P-C4'-P energy: -79.598 tors. eta vs tors. theta energy: -181.516 Dist. restrs. and SS energy: 14.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2783.341396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.341396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.145926 (E_RNA) where: Base-Base interactions energy: -1986.726 where: short stacking energy: -826.985 Base-Backbone interact. energy: -2.229 local terms energy: -799.191832 where: bonds (distance) C4'-P energy: -132.313 bonds (distance) P-C4' energy: -138.969 flat angles C4'-P-C4' energy: -172.639 flat angles P-C4'-P energy: -111.010 tors. eta vs tors. theta energy: -244.261 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: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2739.444527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.444527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.661511 (E_RNA) where: Base-Base interactions energy: -1961.956 where: short stacking energy: -839.466 Base-Backbone interact. energy: 3.840 local terms energy: -783.545063 where: bonds (distance) C4'-P energy: -135.743 bonds (distance) P-C4' energy: -135.723 flat angles C4'-P-C4' energy: -166.600 flat angles P-C4'-P energy: -107.639 tors. eta vs tors. theta energy: -237.840 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2666.031898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.031898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.442931 (E_RNA) where: Base-Base interactions energy: -1922.368 where: short stacking energy: -789.939 Base-Backbone interact. energy: -0.466 local terms energy: -753.609311 where: bonds (distance) C4'-P energy: -138.660 bonds (distance) P-C4' energy: -122.475 flat angles C4'-P-C4' energy: -149.433 flat angles P-C4'-P energy: -107.790 tors. eta vs tors. theta energy: -235.252 Dist. restrs. and SS energy: 10.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2613.371174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.371174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.007441 (E_RNA) where: Base-Base interactions energy: -1866.826 where: short stacking energy: -781.650 Base-Backbone interact. energy: -0.317 local terms energy: -750.863914 where: bonds (distance) C4'-P energy: -134.029 bonds (distance) P-C4' energy: -121.580 flat angles C4'-P-C4' energy: -141.965 flat angles P-C4'-P energy: -117.405 tors. eta vs tors. theta energy: -235.886 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2579.966259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.966259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.102046 (E_RNA) where: Base-Base interactions energy: -1833.086 where: short stacking energy: -762.890 Base-Backbone interact. energy: -4.453 local terms energy: -745.562943 where: bonds (distance) C4'-P energy: -137.620 bonds (distance) P-C4' energy: -121.703 flat angles C4'-P-C4' energy: -164.466 flat angles P-C4'-P energy: -96.376 tors. eta vs tors. theta energy: -225.399 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -2471.892682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.892682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.870689 (E_RNA) where: Base-Base interactions energy: -1793.714 where: short stacking energy: -742.972 Base-Backbone interact. energy: -3.179 local terms energy: -679.977400 where: bonds (distance) C4'-P energy: -110.651 bonds (distance) P-C4' energy: -113.693 flat angles C4'-P-C4' energy: -139.237 flat angles P-C4'-P energy: -94.204 tors. eta vs tors. theta energy: -222.193 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -2381.385117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.385117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.639133 (E_RNA) where: Base-Base interactions energy: -1723.952 where: short stacking energy: -730.854 Base-Backbone interact. energy: -0.333 local terms energy: -664.353500 where: bonds (distance) C4'-P energy: -105.843 bonds (distance) P-C4' energy: -116.322 flat angles C4'-P-C4' energy: -151.362 flat angles P-C4'-P energy: -80.338 tors. eta vs tors. theta energy: -210.488 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -2308.561103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.561103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.256034 (E_RNA) where: Base-Base interactions energy: -1642.033 where: short stacking energy: -672.916 Base-Backbone interact. energy: -1.257 local terms energy: -671.965972 where: bonds (distance) C4'-P energy: -83.354 bonds (distance) P-C4' energy: -131.886 flat angles C4'-P-C4' energy: -159.632 flat angles P-C4'-P energy: -97.143 tors. eta vs tors. theta energy: -199.951 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -2175.105151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.105151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.344734 (E_RNA) where: Base-Base interactions energy: -1584.268 where: short stacking energy: -662.062 Base-Backbone interact. energy: -1.612 local terms energy: -602.465229 where: bonds (distance) C4'-P energy: -124.558 bonds (distance) P-C4' energy: -105.491 flat angles C4'-P-C4' energy: -118.228 flat angles P-C4'-P energy: -76.332 tors. eta vs tors. theta energy: -177.856 Dist. restrs. and SS energy: 13.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -2079.391809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.391809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.594728 (E_RNA) where: Base-Base interactions energy: -1498.832 where: short stacking energy: -608.257 Base-Backbone interact. energy: -2.102 local terms energy: -586.661418 where: bonds (distance) C4'-P energy: -108.888 bonds (distance) P-C4' energy: -114.430 flat angles C4'-P-C4' energy: -123.494 flat angles P-C4'-P energy: -78.453 tors. eta vs tors. theta energy: -161.397 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2778.234498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.234498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.224677 (E_RNA) where: Base-Base interactions energy: -1978.466 where: short stacking energy: -841.851 Base-Backbone interact. energy: -2.219 local terms energy: -799.539639 where: bonds (distance) C4'-P energy: -139.960 bonds (distance) P-C4' energy: -143.318 flat angles C4'-P-C4' energy: -164.672 flat angles P-C4'-P energy: -113.617 tors. eta vs tors. theta energy: -237.972 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2760.703489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.703489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.732874 (E_RNA) where: Base-Base interactions energy: -1972.906 where: short stacking energy: -820.025 Base-Backbone interact. energy: -1.029 local terms energy: -790.798333 where: bonds (distance) C4'-P energy: -133.035 bonds (distance) P-C4' energy: -135.232 flat angles C4'-P-C4' energy: -172.166 flat angles P-C4'-P energy: -111.327 tors. eta vs tors. theta energy: -239.038 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2671.532987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.532987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.440579 (E_RNA) where: Base-Base interactions energy: -1910.557 where: short stacking energy: -831.822 Base-Backbone interact. energy: 0.388 local terms energy: -767.270824 where: bonds (distance) C4'-P energy: -117.787 bonds (distance) P-C4' energy: -141.385 flat angles C4'-P-C4' energy: -158.001 flat angles P-C4'-P energy: -113.973 tors. eta vs tors. theta energy: -236.125 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2623.423369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.423369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.334732 (E_RNA) where: Base-Base interactions energy: -1881.588 where: short stacking energy: -781.533 Base-Backbone interact. energy: 2.651 local terms energy: -757.397868 where: bonds (distance) C4'-P energy: -134.771 bonds (distance) P-C4' energy: -134.548 flat angles C4'-P-C4' energy: -156.664 flat angles P-C4'-P energy: -102.520 tors. eta vs tors. theta energy: -228.895 Dist. restrs. and SS energy: 12.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2554.896750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.896750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.138084 (E_RNA) where: Base-Base interactions energy: -1827.776 where: short stacking energy: -749.282 Base-Backbone interact. energy: -1.203 local terms energy: -729.159095 where: bonds (distance) C4'-P energy: -128.376 bonds (distance) P-C4' energy: -137.288 flat angles C4'-P-C4' energy: -152.642 flat angles P-C4'-P energy: -94.219 tors. eta vs tors. theta energy: -216.634 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -2454.672269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.672269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.281153 (E_RNA) where: Base-Base interactions energy: -1777.339 where: short stacking energy: -718.781 Base-Backbone interact. energy: -2.204 local terms energy: -678.738082 where: bonds (distance) C4'-P energy: -105.137 bonds (distance) P-C4' energy: -124.091 flat angles C4'-P-C4' energy: -154.908 flat angles P-C4'-P energy: -85.974 tors. eta vs tors. theta energy: -208.628 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -2422.240236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.240236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.333079 (E_RNA) where: Base-Base interactions energy: -1750.172 where: short stacking energy: -740.553 Base-Backbone interact. energy: -3.460 local terms energy: -675.700908 where: bonds (distance) C4'-P energy: -119.508 bonds (distance) P-C4' energy: -121.666 flat angles C4'-P-C4' energy: -145.197 flat angles P-C4'-P energy: -74.095 tors. eta vs tors. theta energy: -215.235 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -2297.471439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.471439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.282812 (E_RNA) where: Base-Base interactions energy: -1651.753 where: short stacking energy: -673.493 Base-Backbone interact. energy: -0.826 local terms energy: -653.703763 where: bonds (distance) C4'-P energy: -113.992 bonds (distance) P-C4' energy: -108.426 flat angles C4'-P-C4' energy: -136.776 flat angles P-C4'-P energy: -85.510 tors. eta vs tors. theta energy: -208.999 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: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -2103.635632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.635632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.389249 (E_RNA) where: Base-Base interactions energy: -1492.661 where: short stacking energy: -608.819 Base-Backbone interact. energy: -0.164 local terms energy: -627.564842 where: bonds (distance) C4'-P energy: -115.186 bonds (distance) P-C4' energy: -112.272 flat angles C4'-P-C4' energy: -140.775 flat angles P-C4'-P energy: -82.046 tors. eta vs tors. theta energy: -177.286 Dist. restrs. and SS energy: 16.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -2120.278176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.278176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.053524 (E_RNA) where: Base-Base interactions energy: -1553.199 where: short stacking energy: -637.961 Base-Backbone interact. energy: -1.307 local terms energy: -575.546976 where: bonds (distance) C4'-P energy: -94.325 bonds (distance) P-C4' energy: -97.357 flat angles C4'-P-C4' energy: -122.965 flat angles P-C4'-P energy: -73.070 tors. eta vs tors. theta energy: -187.830 Dist. restrs. and SS energy: 9.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2780.414787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.414787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.071780 (E_RNA) where: Base-Base interactions energy: -1974.276 where: short stacking energy: -825.235 Base-Backbone interact. energy: -1.366 local terms energy: -806.430009 where: bonds (distance) C4'-P energy: -139.922 bonds (distance) P-C4' energy: -135.505 flat angles C4'-P-C4' energy: -181.181 flat angles P-C4'-P energy: -108.740 tors. eta vs tors. theta energy: -241.080 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2743.523297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.523297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.615461 (E_RNA) where: Base-Base interactions energy: -1974.750 where: short stacking energy: -831.899 Base-Backbone interact. energy: -1.246 local terms energy: -772.619987 where: bonds (distance) C4'-P energy: -128.819 bonds (distance) P-C4' energy: -123.294 flat angles C4'-P-C4' energy: -167.376 flat angles P-C4'-P energy: -114.839 tors. eta vs tors. theta energy: -238.293 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2673.770382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.770382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.782310 (E_RNA) where: Base-Base interactions energy: -1952.736 where: short stacking energy: -799.895 Base-Backbone interact. energy: -2.863 local terms energy: -722.184162 where: bonds (distance) C4'-P energy: -132.092 bonds (distance) P-C4' energy: -117.317 flat angles C4'-P-C4' energy: -146.785 flat angles P-C4'-P energy: -89.529 tors. eta vs tors. theta energy: -236.461 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2629.384434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.384434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.863045 (E_RNA) where: Base-Base interactions energy: -1877.988 where: short stacking energy: -793.545 Base-Backbone interact. energy: -2.419 local terms energy: -757.455971 where: bonds (distance) C4'-P energy: -128.526 bonds (distance) P-C4' energy: -142.354 flat angles C4'-P-C4' energy: -153.405 flat angles P-C4'-P energy: -103.289 tors. eta vs tors. theta energy: -229.883 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: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2531.130310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.130310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.973804 (E_RNA) where: Base-Base interactions energy: -1808.558 where: short stacking energy: -751.945 Base-Backbone interact. energy: -4.154 local terms energy: -722.262220 where: bonds (distance) C4'-P energy: -117.071 bonds (distance) P-C4' energy: -130.932 flat angles C4'-P-C4' energy: -160.194 flat angles P-C4'-P energy: -100.913 tors. eta vs tors. theta energy: -213.152 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -2477.456681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.456681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.824687 (E_RNA) where: Base-Base interactions energy: -1774.260 where: short stacking energy: -711.883 Base-Backbone interact. energy: 0.394 local terms energy: -706.958372 where: bonds (distance) C4'-P energy: -121.716 bonds (distance) P-C4' energy: -123.555 flat angles C4'-P-C4' energy: -158.765 flat angles P-C4'-P energy: -97.041 tors. eta vs tors. theta energy: -205.880 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -2415.241832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.241832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.123670 (E_RNA) where: Base-Base interactions energy: -1744.937 where: short stacking energy: -730.317 Base-Backbone interact. energy: -1.281 local terms energy: -672.906062 where: bonds (distance) C4'-P energy: -122.832 bonds (distance) P-C4' energy: -112.428 flat angles C4'-P-C4' energy: -142.059 flat angles P-C4'-P energy: -76.830 tors. eta vs tors. theta energy: -218.758 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -2303.761144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.761144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.837932 (E_RNA) where: Base-Base interactions energy: -1668.255 where: short stacking energy: -691.740 Base-Backbone interact. energy: 2.097 local terms energy: -640.680123 where: bonds (distance) C4'-P energy: -95.292 bonds (distance) P-C4' energy: -109.568 flat angles C4'-P-C4' energy: -146.914 flat angles P-C4'-P energy: -91.626 tors. eta vs tors. theta energy: -197.281 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -2122.305158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.305158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.272051 (E_RNA) where: Base-Base interactions energy: -1538.273 where: short stacking energy: -637.956 Base-Backbone interact. energy: -0.901 local terms energy: -599.098295 where: bonds (distance) C4'-P energy: -94.820 bonds (distance) P-C4' energy: -127.287 flat angles C4'-P-C4' energy: -128.820 flat angles P-C4'-P energy: -60.950 tors. eta vs tors. theta energy: -187.220 Dist. restrs. and SS energy: 15.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -2118.824588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.824588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.343798 (E_RNA) where: Base-Base interactions energy: -1528.797 where: short stacking energy: -621.562 Base-Backbone interact. energy: -0.999 local terms energy: -595.548043 where: bonds (distance) C4'-P energy: -100.339 bonds (distance) P-C4' energy: -98.368 flat angles C4'-P-C4' energy: -137.962 flat angles P-C4'-P energy: -75.305 tors. eta vs tors. theta energy: -183.574 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2791.452206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.452206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.848885 (E_RNA) where: Base-Base interactions energy: -1989.971 where: short stacking energy: -842.349 Base-Backbone interact. energy: 1.608 local terms energy: -807.486024 where: bonds (distance) C4'-P energy: -143.255 bonds (distance) P-C4' energy: -140.116 flat angles C4'-P-C4' energy: -172.798 flat angles P-C4'-P energy: -112.931 tors. eta vs tors. theta energy: -238.385 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2728.669096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.669096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.353012 (E_RNA) where: Base-Base interactions energy: -1927.214 where: short stacking energy: -821.080 Base-Backbone interact. energy: -2.192 local terms energy: -801.946821 where: bonds (distance) C4'-P energy: -130.154 bonds (distance) P-C4' energy: -150.795 flat angles C4'-P-C4' energy: -168.391 flat angles P-C4'-P energy: -112.777 tors. eta vs tors. theta energy: -239.830 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2657.300266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.300266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.509452 (E_RNA) where: Base-Base interactions energy: -1895.751 where: short stacking energy: -771.848 Base-Backbone interact. energy: -2.793 local terms energy: -765.965759 where: bonds (distance) C4'-P energy: -119.496 bonds (distance) P-C4' energy: -145.966 flat angles C4'-P-C4' energy: -165.876 flat angles P-C4'-P energy: -105.016 tors. eta vs tors. theta energy: -229.612 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: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2636.703122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.703122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.796859 (E_RNA) where: Base-Base interactions energy: -1886.843 where: short stacking energy: -771.056 Base-Backbone interact. energy: 0.815 local terms energy: -754.768913 where: bonds (distance) C4'-P energy: -125.892 bonds (distance) P-C4' energy: -143.256 flat angles C4'-P-C4' energy: -158.407 flat angles P-C4'-P energy: -102.631 tors. eta vs tors. theta energy: -224.583 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -2529.899072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.899072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.352669 (E_RNA) where: Base-Base interactions energy: -1802.041 where: short stacking energy: -753.805 Base-Backbone interact. energy: -1.896 local terms energy: -731.416014 where: bonds (distance) C4'-P energy: -121.767 bonds (distance) P-C4' energy: -119.072 flat angles C4'-P-C4' energy: -166.454 flat angles P-C4'-P energy: -108.210 tors. eta vs tors. theta energy: -215.912 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -2503.966478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.966478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.944405 (E_RNA) where: Base-Base interactions energy: -1793.067 where: short stacking energy: -719.852 Base-Backbone interact. energy: -1.933 local terms energy: -710.944681 where: bonds (distance) C4'-P energy: -127.250 bonds (distance) P-C4' energy: -127.813 flat angles C4'-P-C4' energy: -148.736 flat angles P-C4'-P energy: -91.287 tors. eta vs tors. theta energy: -215.858 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -2408.142481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.142481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.437538 (E_RNA) where: Base-Base interactions energy: -1732.649 where: short stacking energy: -714.950 Base-Backbone interact. energy: -1.972 local terms energy: -679.816068 where: bonds (distance) C4'-P energy: -95.459 bonds (distance) P-C4' energy: -137.650 flat angles C4'-P-C4' energy: -141.696 flat angles P-C4'-P energy: -98.827 tors. eta vs tors. theta energy: -206.184 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -2343.516114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.516114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.871706 (E_RNA) where: Base-Base interactions energy: -1669.388 where: short stacking energy: -704.025 Base-Backbone interact. energy: -3.151 local terms energy: -675.332907 where: bonds (distance) C4'-P energy: -120.282 bonds (distance) P-C4' energy: -104.024 flat angles C4'-P-C4' energy: -150.185 flat angles P-C4'-P energy: -95.400 tors. eta vs tors. theta energy: -205.441 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -2139.439943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.439943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.440612 (E_RNA) where: Base-Base interactions energy: -1539.997 where: short stacking energy: -624.533 Base-Backbone interact. energy: 0.897 local terms energy: -619.339875 where: bonds (distance) C4'-P energy: -110.203 bonds (distance) P-C4' energy: -113.636 flat angles C4'-P-C4' energy: -144.517 flat angles P-C4'-P energy: -68.257 tors. eta vs tors. theta energy: -182.727 Dist. restrs. and SS energy: 19.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -2144.348984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.348984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.496930 (E_RNA) where: Base-Base interactions energy: -1558.441 where: short stacking energy: -655.176 Base-Backbone interact. energy: 3.976 local terms energy: -599.031634 where: bonds (distance) C4'-P energy: -92.612 bonds (distance) P-C4' energy: -125.247 flat angles C4'-P-C4' energy: -124.091 flat angles P-C4'-P energy: -70.888 tors. eta vs tors. theta energy: -186.194 Dist. restrs. and SS energy: 9.148 (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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2770.380676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.380676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.986889 (E_RNA) where: Base-Base interactions energy: -1984.798 where: short stacking energy: -818.920 Base-Backbone interact. energy: 1.695 local terms energy: -789.884006 where: bonds (distance) C4'-P energy: -130.703 bonds (distance) P-C4' energy: -139.071 flat angles C4'-P-C4' energy: -167.055 flat angles P-C4'-P energy: -111.131 tors. eta vs tors. theta energy: -241.924 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2719.795316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.795316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.580848 (E_RNA) where: Base-Base interactions energy: -1934.208 where: short stacking energy: -807.934 Base-Backbone interact. energy: 1.229 local terms energy: -795.602713 where: bonds (distance) C4'-P energy: -133.531 bonds (distance) P-C4' energy: -145.218 flat angles C4'-P-C4' energy: -176.072 flat angles P-C4'-P energy: -113.441 tors. eta vs tors. theta energy: -227.341 Dist. restrs. and SS energy: 8.786 (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: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2674.824390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.824390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.101217 (E_RNA) where: Base-Base interactions energy: -1913.413 where: short stacking energy: -790.390 Base-Backbone interact. energy: -1.402 local terms energy: -764.286984 where: bonds (distance) C4'-P energy: -138.788 bonds (distance) P-C4' energy: -131.698 flat angles C4'-P-C4' energy: -156.113 flat angles P-C4'-P energy: -111.378 tors. eta vs tors. theta energy: -226.310 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: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2643.975592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.975592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.464419 (E_RNA) where: Base-Base interactions energy: -1888.031 where: short stacking energy: -803.506 Base-Backbone interact. energy: -3.932 local terms energy: -754.501461 where: bonds (distance) C4'-P energy: -132.740 bonds (distance) P-C4' energy: -121.612 flat angles C4'-P-C4' energy: -163.117 flat angles P-C4'-P energy: -95.452 tors. eta vs tors. theta energy: -241.580 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -2512.289618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.289618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.768194 (E_RNA) where: Base-Base interactions energy: -1805.139 where: short stacking energy: -749.809 Base-Backbone interact. energy: -4.291 local terms energy: -709.337774 where: bonds (distance) C4'-P energy: -119.474 bonds (distance) P-C4' energy: -122.791 flat angles C4'-P-C4' energy: -157.072 flat angles P-C4'-P energy: -96.299 tors. eta vs tors. theta energy: -213.701 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -2505.978664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.978664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.866201 (E_RNA) where: Base-Base interactions energy: -1802.440 where: short stacking energy: -757.730 Base-Backbone interact. energy: -2.548 local terms energy: -703.878403 where: bonds (distance) C4'-P energy: -105.865 bonds (distance) P-C4' energy: -125.294 flat angles C4'-P-C4' energy: -164.441 flat angles P-C4'-P energy: -90.209 tors. eta vs tors. theta energy: -218.070 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -2351.721092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.721092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.227067 (E_RNA) where: Base-Base interactions energy: -1669.322 where: short stacking energy: -670.932 Base-Backbone interact. energy: -1.451 local terms energy: -686.453536 where: bonds (distance) C4'-P energy: -128.399 bonds (distance) P-C4' energy: -116.916 flat angles C4'-P-C4' energy: -163.335 flat angles P-C4'-P energy: -87.100 tors. eta vs tors. theta energy: -190.703 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -2308.423409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.423409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.456468 (E_RNA) where: Base-Base interactions energy: -1646.728 where: short stacking energy: -675.486 Base-Backbone interact. energy: 0.946 local terms energy: -667.674520 where: bonds (distance) C4'-P energy: -105.455 bonds (distance) P-C4' energy: -110.951 flat angles C4'-P-C4' energy: -146.881 flat angles P-C4'-P energy: -110.587 tors. eta vs tors. theta energy: -193.800 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: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -2086.607482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.607482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.324108 (E_RNA) where: Base-Base interactions energy: -1506.306 where: short stacking energy: -611.630 Base-Backbone interact. energy: -2.492 local terms energy: -590.525526 where: bonds (distance) C4'-P energy: -106.865 bonds (distance) P-C4' energy: -107.698 flat angles C4'-P-C4' energy: -125.959 flat angles P-C4'-P energy: -78.239 tors. eta vs tors. theta energy: -171.764 Dist. restrs. and SS energy: 12.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -2182.212005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.212005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.586955 (E_RNA) where: Base-Base interactions energy: -1569.668 where: short stacking energy: -641.901 Base-Backbone interact. energy: 2.103 local terms energy: -627.022108 where: bonds (distance) C4'-P energy: -114.735 bonds (distance) P-C4' energy: -109.619 flat angles C4'-P-C4' energy: -134.778 flat angles P-C4'-P energy: -82.891 tors. eta vs tors. theta energy: -184.999 Dist. restrs. and SS energy: 12.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2775.233715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.233715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.427505 (E_RNA) where: Base-Base interactions energy: -1966.529 where: short stacking energy: -837.120 Base-Backbone interact. energy: -1.561 local terms energy: -809.337238 where: bonds (distance) C4'-P energy: -139.714 bonds (distance) P-C4' energy: -140.355 flat angles C4'-P-C4' energy: -172.267 flat angles P-C4'-P energy: -119.848 tors. eta vs tors. theta energy: -237.153 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2707.561023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.561023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.482919 (E_RNA) where: Base-Base interactions energy: -1932.464 where: short stacking energy: -784.460 Base-Backbone interact. energy: 0.395 local terms energy: -786.414376 where: bonds (distance) C4'-P energy: -138.923 bonds (distance) P-C4' energy: -140.032 flat angles C4'-P-C4' energy: -163.789 flat angles P-C4'-P energy: -108.862 tors. eta vs tors. theta energy: -234.809 Dist. restrs. and SS energy: 10.922 (S_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: 426 Temperature: 1.000000 Total energy: -2719.879011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.879011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.501429 (E_RNA) where: Base-Base interactions energy: -1921.525 where: short stacking energy: -801.285 Base-Backbone interact. energy: -2.397 local terms energy: -799.579358 where: bonds (distance) C4'-P energy: -145.651 bonds (distance) P-C4' energy: -140.748 flat angles C4'-P-C4' energy: -167.673 flat angles P-C4'-P energy: -110.836 tors. eta vs tors. theta energy: -234.671 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2605.553211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.553211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.763223 (E_RNA) where: Base-Base interactions energy: -1880.942 where: short stacking energy: -787.472 Base-Backbone interact. energy: -2.660 local terms energy: -725.161231 where: bonds (distance) C4'-P energy: -125.095 bonds (distance) P-C4' energy: -116.672 flat angles C4'-P-C4' energy: -146.025 flat angles P-C4'-P energy: -105.031 tors. eta vs tors. theta energy: -232.339 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -2530.538693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.538693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.661627 (E_RNA) where: Base-Base interactions energy: -1806.950 where: short stacking energy: -745.394 Base-Backbone interact. energy: -4.093 local terms energy: -724.618270 where: bonds (distance) C4'-P energy: -137.722 bonds (distance) P-C4' energy: -114.317 flat angles C4'-P-C4' energy: -142.162 flat angles P-C4'-P energy: -108.910 tors. eta vs tors. theta energy: -221.508 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -2439.968256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.968256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.334179 (E_RNA) where: Base-Base interactions energy: -1757.137 where: short stacking energy: -732.319 Base-Backbone interact. energy: -2.278 local terms energy: -684.919033 where: bonds (distance) C4'-P energy: -102.666 bonds (distance) P-C4' energy: -126.758 flat angles C4'-P-C4' energy: -143.220 flat angles P-C4'-P energy: -101.128 tors. eta vs tors. theta energy: -211.147 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -2388.047306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.047306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.179913 (E_RNA) where: Base-Base interactions energy: -1698.189 where: short stacking energy: -679.561 Base-Backbone interact. energy: -2.678 local terms energy: -691.312445 where: bonds (distance) C4'-P energy: -114.162 bonds (distance) P-C4' energy: -130.813 flat angles C4'-P-C4' energy: -140.242 flat angles P-C4'-P energy: -102.104 tors. eta vs tors. theta energy: -203.991 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -2329.187557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.187557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.509429 (E_RNA) where: Base-Base interactions energy: -1705.022 where: short stacking energy: -713.688 Base-Backbone interact. energy: -1.949 local terms energy: -628.538466 where: bonds (distance) C4'-P energy: -104.613 bonds (distance) P-C4' energy: -95.044 flat angles C4'-P-C4' energy: -137.715 flat angles P-C4'-P energy: -87.719 tors. eta vs tors. theta energy: -203.448 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -2205.349483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.349483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.147347 (E_RNA) where: Base-Base interactions energy: -1576.326 where: short stacking energy: -657.869 Base-Backbone interact. energy: 4.374 local terms energy: -640.194367 where: bonds (distance) C4'-P energy: -115.554 bonds (distance) P-C4' energy: -119.846 flat angles C4'-P-C4' energy: -133.291 flat angles P-C4'-P energy: -81.475 tors. eta vs tors. theta energy: -190.029 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -2017.244859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.244859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.287748 (E_RNA) where: Base-Base interactions energy: -1461.452 where: short stacking energy: -596.020 Base-Backbone interact. energy: 1.079 local terms energy: -571.914715 where: bonds (distance) C4'-P energy: -98.166 bonds (distance) P-C4' energy: -102.949 flat angles C4'-P-C4' energy: -134.606 flat angles P-C4'-P energy: -69.704 tors. eta vs tors. theta energy: -166.490 Dist. restrs. and SS energy: 15.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2777.972076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.972076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.686007 (E_RNA) where: Base-Base interactions energy: -1941.073 where: short stacking energy: -821.132 Base-Backbone interact. energy: 0.253 local terms energy: -839.865141 where: bonds (distance) C4'-P energy: -141.677 bonds (distance) P-C4' energy: -150.441 flat angles C4'-P-C4' energy: -177.343 flat angles P-C4'-P energy: -122.403 tors. eta vs tors. theta energy: -248.002 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2746.291611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.291611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.182525 (E_RNA) where: Base-Base interactions energy: -1974.705 where: short stacking energy: -791.037 Base-Backbone interact. energy: -1.064 local terms energy: -773.413295 where: bonds (distance) C4'-P energy: -134.478 bonds (distance) P-C4' energy: -144.026 flat angles C4'-P-C4' energy: -160.460 flat angles P-C4'-P energy: -100.125 tors. eta vs tors. theta energy: -234.323 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2691.218737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.218737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.732720 (E_RNA) where: Base-Base interactions energy: -1910.333 where: short stacking energy: -795.054 Base-Backbone interact. energy: -3.266 local terms energy: -787.134187 where: bonds (distance) C4'-P energy: -137.376 bonds (distance) P-C4' energy: -141.742 flat angles C4'-P-C4' energy: -167.897 flat angles P-C4'-P energy: -108.226 tors. eta vs tors. theta energy: -231.893 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: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2641.169193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.169193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.274312 (E_RNA) where: Base-Base interactions energy: -1886.792 where: short stacking energy: -767.972 Base-Backbone interact. energy: -2.515 local terms energy: -753.966880 where: bonds (distance) C4'-P energy: -127.454 bonds (distance) P-C4' energy: -133.041 flat angles C4'-P-C4' energy: -160.201 flat angles P-C4'-P energy: -102.931 tors. eta vs tors. theta energy: -230.340 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -2530.121892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.121892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.122728 (E_RNA) where: Base-Base interactions energy: -1819.546 where: short stacking energy: -770.624 Base-Backbone interact. energy: 2.509 local terms energy: -717.085332 where: bonds (distance) C4'-P energy: -117.475 bonds (distance) P-C4' energy: -125.252 flat angles C4'-P-C4' energy: -148.462 flat angles P-C4'-P energy: -103.177 tors. eta vs tors. theta energy: -222.720 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -2474.108776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.108776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.606477 (E_RNA) where: Base-Base interactions energy: -1773.152 where: short stacking energy: -727.794 Base-Backbone interact. energy: -4.021 local terms energy: -700.433543 where: bonds (distance) C4'-P energy: -131.174 bonds (distance) P-C4' energy: -127.943 flat angles C4'-P-C4' energy: -139.913 flat angles P-C4'-P energy: -88.334 tors. eta vs tors. theta energy: -213.070 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -2397.636099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.636099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.569018 (E_RNA) where: Base-Base interactions energy: -1737.870 where: short stacking energy: -690.132 Base-Backbone interact. energy: -0.327 local terms energy: -665.372434 where: bonds (distance) C4'-P energy: -105.857 bonds (distance) P-C4' energy: -114.824 flat angles C4'-P-C4' energy: -148.606 flat angles P-C4'-P energy: -98.873 tors. eta vs tors. theta energy: -197.213 Dist. restrs. and SS energy: 5.933 (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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -2343.759799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.759799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.836950 (E_RNA) where: Base-Base interactions energy: -1676.303 where: short stacking energy: -698.843 Base-Backbone interact. energy: -1.963 local terms energy: -669.570530 where: bonds (distance) C4'-P energy: -108.570 bonds (distance) P-C4' energy: -126.267 flat angles C4'-P-C4' energy: -132.161 flat angles P-C4'-P energy: -92.594 tors. eta vs tors. theta energy: -209.978 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -2237.464154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.464154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.105635 (E_RNA) where: Base-Base interactions energy: -1634.254 where: short stacking energy: -677.093 Base-Backbone interact. energy: -0.009 local terms energy: -612.843507 where: bonds (distance) C4'-P energy: -95.322 bonds (distance) P-C4' energy: -104.524 flat angles C4'-P-C4' energy: -141.955 flat angles P-C4'-P energy: -84.716 tors. eta vs tors. theta energy: -186.327 Dist. restrs. and SS energy: 9.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -2016.505796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.505796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.071268 (E_RNA) where: Base-Base interactions energy: -1455.542 where: short stacking energy: -596.159 Base-Backbone interact. energy: -1.470 local terms energy: -580.059367 where: bonds (distance) C4'-P energy: -102.766 bonds (distance) P-C4' energy: -120.378 flat angles C4'-P-C4' energy: -117.971 flat angles P-C4'-P energy: -84.359 tors. eta vs tors. theta energy: -154.585 Dist. restrs. and SS energy: 20.565 (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: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2762.397286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.397286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.220959 (E_RNA) where: Base-Base interactions energy: -1948.534 where: short stacking energy: -820.442 Base-Backbone interact. energy: -1.964 local terms energy: -813.723227 where: bonds (distance) C4'-P energy: -142.660 bonds (distance) P-C4' energy: -140.817 flat angles C4'-P-C4' energy: -168.513 flat angles P-C4'-P energy: -123.578 tors. eta vs tors. theta energy: -238.155 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2731.961612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.961612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.716066 (E_RNA) where: Base-Base interactions energy: -1947.424 where: short stacking energy: -826.267 Base-Backbone interact. energy: 1.895 local terms energy: -790.187692 where: bonds (distance) C4'-P energy: -129.466 bonds (distance) P-C4' energy: -145.340 flat angles C4'-P-C4' energy: -166.698 flat angles P-C4'-P energy: -114.448 tors. eta vs tors. theta energy: -234.236 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2689.658899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.658899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.943775 (E_RNA) where: Base-Base interactions energy: -1913.545 where: short stacking energy: -795.676 Base-Backbone interact. energy: -2.724 local terms energy: -775.674372 where: bonds (distance) C4'-P energy: -138.240 bonds (distance) P-C4' energy: -121.131 flat angles C4'-P-C4' energy: -161.629 flat angles P-C4'-P energy: -122.984 tors. eta vs tors. theta energy: -231.690 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2642.980796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.980796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.756842 (E_RNA) where: Base-Base interactions energy: -1897.938 where: short stacking energy: -800.639 Base-Backbone interact. energy: -1.179 local terms energy: -755.639218 where: bonds (distance) C4'-P energy: -115.254 bonds (distance) P-C4' energy: -140.751 flat angles C4'-P-C4' energy: -152.045 flat angles P-C4'-P energy: -108.406 tors. eta vs tors. theta energy: -239.184 Dist. restrs. and SS energy: 11.776 (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: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -2515.722652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.722652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.201870 (E_RNA) where: Base-Base interactions energy: -1784.954 where: short stacking energy: -734.858 Base-Backbone interact. energy: -4.172 local terms energy: -731.075560 where: bonds (distance) C4'-P energy: -123.486 bonds (distance) P-C4' energy: -134.983 flat angles C4'-P-C4' energy: -157.155 flat angles P-C4'-P energy: -103.744 tors. eta vs tors. theta energy: -211.708 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -2436.452486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.452486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.033189 (E_RNA) where: Base-Base interactions energy: -1728.462 where: short stacking energy: -714.426 Base-Backbone interact. energy: -3.391 local terms energy: -710.180342 where: bonds (distance) C4'-P energy: -132.795 bonds (distance) P-C4' energy: -127.419 flat angles C4'-P-C4' energy: -155.880 flat angles P-C4'-P energy: -84.766 tors. eta vs tors. theta energy: -209.321 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -2418.216999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.216999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.187133 (E_RNA) where: Base-Base interactions energy: -1726.127 where: short stacking energy: -704.430 Base-Backbone interact. energy: -0.179 local terms energy: -696.880511 where: bonds (distance) C4'-P energy: -101.432 bonds (distance) P-C4' energy: -127.351 flat angles C4'-P-C4' energy: -151.929 flat angles P-C4'-P energy: -108.640 tors. eta vs tors. theta energy: -207.529 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -2336.543687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.543687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.602824 (E_RNA) where: Base-Base interactions energy: -1683.728 where: short stacking energy: -666.127 Base-Backbone interact. energy: -0.233 local terms energy: -655.641900 where: bonds (distance) C4'-P energy: -116.187 bonds (distance) P-C4' energy: -117.908 flat angles C4'-P-C4' energy: -141.388 flat angles P-C4'-P energy: -80.673 tors. eta vs tors. theta energy: -199.485 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -2268.251927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.251927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.984289 (E_RNA) where: Base-Base interactions energy: -1590.501 where: short stacking energy: -661.570 Base-Backbone interact. energy: 1.543 local terms energy: -685.026522 where: bonds (distance) C4'-P energy: -104.901 bonds (distance) P-C4' energy: -120.444 flat angles C4'-P-C4' energy: -151.580 flat angles P-C4'-P energy: -101.017 tors. eta vs tors. theta energy: -207.084 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: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -2001.283452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.283452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.292644 (E_RNA) where: Base-Base interactions energy: -1443.152 where: short stacking energy: -571.962 Base-Backbone interact. energy: 1.990 local terms energy: -585.130255 where: bonds (distance) C4'-P energy: -90.564 bonds (distance) P-C4' energy: -115.065 flat angles C4'-P-C4' energy: -142.903 flat angles P-C4'-P energy: -77.111 tors. eta vs tors. theta energy: -159.486 Dist. restrs. and SS energy: 25.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2795.547603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.547603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.655359 (E_RNA) where: Base-Base interactions energy: -1982.850 where: short stacking energy: -821.787 Base-Backbone interact. energy: -1.745 local terms energy: -813.060176 where: bonds (distance) C4'-P energy: -139.761 bonds (distance) P-C4' energy: -149.776 flat angles C4'-P-C4' energy: -169.353 flat angles P-C4'-P energy: -115.184 tors. eta vs tors. theta energy: -238.987 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2740.125703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.125703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.131770 (E_RNA) where: Base-Base interactions energy: -1964.674 where: short stacking energy: -803.392 Base-Backbone interact. energy: -1.336 local terms energy: -777.121819 where: bonds (distance) C4'-P energy: -132.646 bonds (distance) P-C4' energy: -135.521 flat angles C4'-P-C4' energy: -164.077 flat angles P-C4'-P energy: -112.564 tors. eta vs tors. theta energy: -232.313 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2684.362201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.362201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.546556 (E_RNA) where: Base-Base interactions energy: -1897.311 where: short stacking energy: -817.338 Base-Backbone interact. energy: -2.240 local terms energy: -786.995741 where: bonds (distance) C4'-P energy: -135.146 bonds (distance) P-C4' energy: -126.327 flat angles C4'-P-C4' energy: -169.976 flat angles P-C4'-P energy: -115.325 tors. eta vs tors. theta energy: -240.222 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2617.058895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.058895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.435892 (E_RNA) where: Base-Base interactions energy: -1857.263 where: short stacking energy: -774.876 Base-Backbone interact. energy: -0.137 local terms energy: -770.035046 where: bonds (distance) C4'-P energy: -141.688 bonds (distance) P-C4' energy: -122.251 flat angles C4'-P-C4' energy: -160.198 flat angles P-C4'-P energy: -111.417 tors. eta vs tors. theta energy: -234.481 Dist. restrs. and SS energy: 10.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -2499.492814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.492814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.368344 (E_RNA) where: Base-Base interactions energy: -1832.751 where: short stacking energy: -782.307 Base-Backbone interact. energy: 2.886 local terms energy: -674.503607 where: bonds (distance) C4'-P energy: -113.361 bonds (distance) P-C4' energy: -104.099 flat angles C4'-P-C4' energy: -145.500 flat angles P-C4'-P energy: -94.346 tors. eta vs tors. theta energy: -217.197 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -2424.113080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.113080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.447535 (E_RNA) where: Base-Base interactions energy: -1731.627 where: short stacking energy: -726.622 Base-Backbone interact. energy: -2.052 local terms energy: -693.768560 where: bonds (distance) C4'-P energy: -121.951 bonds (distance) P-C4' energy: -127.951 flat angles C4'-P-C4' energy: -137.717 flat angles P-C4'-P energy: -96.843 tors. eta vs tors. theta energy: -209.306 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -2375.901483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.901483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.810703 (E_RNA) where: Base-Base interactions energy: -1715.292 where: short stacking energy: -682.550 Base-Backbone interact. energy: -1.996 local terms energy: -662.523354 where: bonds (distance) C4'-P energy: -122.347 bonds (distance) P-C4' energy: -115.760 flat angles C4'-P-C4' energy: -136.481 flat angles P-C4'-P energy: -84.883 tors. eta vs tors. theta energy: -203.052 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: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -2314.497977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.497977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.472510 (E_RNA) where: Base-Base interactions energy: -1679.196 where: short stacking energy: -690.364 Base-Backbone interact. energy: -4.124 local terms energy: -636.152455 where: bonds (distance) C4'-P energy: -95.243 bonds (distance) P-C4' energy: -119.912 flat angles C4'-P-C4' energy: -131.681 flat angles P-C4'-P energy: -92.784 tors. eta vs tors. theta energy: -196.533 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: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -2235.067807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.067807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.050361 (E_RNA) where: Base-Base interactions energy: -1605.824 where: short stacking energy: -667.993 Base-Backbone interact. energy: 1.023 local terms energy: -640.249133 where: bonds (distance) C4'-P energy: -104.124 bonds (distance) P-C4' energy: -112.822 flat angles C4'-P-C4' energy: -149.995 flat angles P-C4'-P energy: -81.447 tors. eta vs tors. theta energy: -191.862 Dist. restrs. and SS energy: 9.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -2069.902411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.902411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.574780 (E_RNA) where: Base-Base interactions energy: -1510.557 where: short stacking energy: -607.447 Base-Backbone interact. energy: -2.315 local terms energy: -579.702607 where: bonds (distance) C4'-P energy: -99.523 bonds (distance) P-C4' energy: -105.275 flat angles C4'-P-C4' energy: -126.199 flat angles P-C4'-P energy: -70.312 tors. eta vs tors. theta energy: -178.393 Dist. restrs. and SS energy: 22.672 (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: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2776.458476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.458476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.793126 (E_RNA) where: Base-Base interactions energy: -2001.389 where: short stacking energy: -832.469 Base-Backbone interact. energy: -2.001 local terms energy: -775.402790 where: bonds (distance) C4'-P energy: -138.313 bonds (distance) P-C4' energy: -132.003 flat angles C4'-P-C4' energy: -172.361 flat angles P-C4'-P energy: -103.583 tors. eta vs tors. theta energy: -229.142 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2741.440119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.440119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.257515 (E_RNA) where: Base-Base interactions energy: -1940.230 where: short stacking energy: -821.185 Base-Backbone interact. energy: -1.965 local terms energy: -803.063154 where: bonds (distance) C4'-P energy: -154.290 bonds (distance) P-C4' energy: -136.561 flat angles C4'-P-C4' energy: -168.240 flat angles P-C4'-P energy: -107.318 tors. eta vs tors. theta energy: -236.655 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2691.769482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.769482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.520932 (E_RNA) where: Base-Base interactions energy: -1942.921 where: short stacking energy: -813.874 Base-Backbone interact. energy: -2.754 local terms energy: -748.845680 where: bonds (distance) C4'-P energy: -131.208 bonds (distance) P-C4' energy: -118.019 flat angles C4'-P-C4' energy: -159.375 flat angles P-C4'-P energy: -106.899 tors. eta vs tors. theta energy: -233.344 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2575.632682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.632682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.430193 (E_RNA) where: Base-Base interactions energy: -1827.467 where: short stacking energy: -751.426 Base-Backbone interact. energy: -2.272 local terms energy: -755.690594 where: bonds (distance) C4'-P energy: -135.421 bonds (distance) P-C4' energy: -136.457 flat angles C4'-P-C4' energy: -159.853 flat angles P-C4'-P energy: -96.154 tors. eta vs tors. theta energy: -227.805 Dist. restrs. and SS energy: 9.798 (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: 430 Temperature: 1.100000 Total energy: -2577.704534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.704534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.265417 (E_RNA) where: Base-Base interactions energy: -1835.898 where: short stacking energy: -770.396 Base-Backbone interact. energy: -3.606 local terms energy: -741.761931 where: bonds (distance) C4'-P energy: -117.326 bonds (distance) P-C4' energy: -139.348 flat angles C4'-P-C4' energy: -163.207 flat angles P-C4'-P energy: -103.540 tors. eta vs tors. theta energy: -218.341 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -2420.689039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.689039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.546399 (E_RNA) where: Base-Base interactions energy: -1749.919 where: short stacking energy: -705.349 Base-Backbone interact. energy: -2.502 local terms energy: -672.125476 where: bonds (distance) C4'-P energy: -121.663 bonds (distance) P-C4' energy: -115.782 flat angles C4'-P-C4' energy: -154.818 flat angles P-C4'-P energy: -76.244 tors. eta vs tors. theta energy: -203.618 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -2398.187567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.187567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.089270 (E_RNA) where: Base-Base interactions energy: -1726.809 where: short stacking energy: -716.137 Base-Backbone interact. energy: -2.581 local terms energy: -672.699058 where: bonds (distance) C4'-P energy: -104.374 bonds (distance) P-C4' energy: -125.889 flat angles C4'-P-C4' energy: -138.274 flat angles P-C4'-P energy: -102.653 tors. eta vs tors. theta energy: -201.509 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -2342.799957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.799957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.292988 (E_RNA) where: Base-Base interactions energy: -1680.737 where: short stacking energy: -680.084 Base-Backbone interact. energy: -0.040 local terms energy: -667.516092 where: bonds (distance) C4'-P energy: -134.393 bonds (distance) P-C4' energy: -125.213 flat angles C4'-P-C4' energy: -134.791 flat angles P-C4'-P energy: -87.884 tors. eta vs tors. theta energy: -185.235 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -2221.625457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.625457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.894764 (E_RNA) where: Base-Base interactions energy: -1591.666 where: short stacking energy: -665.009 Base-Backbone interact. energy: -2.209 local terms energy: -641.020125 where: bonds (distance) C4'-P energy: -104.981 bonds (distance) P-C4' energy: -126.015 flat angles C4'-P-C4' energy: -135.924 flat angles P-C4'-P energy: -85.546 tors. eta vs tors. theta energy: -188.555 Dist. restrs. and SS energy: 13.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -2016.075960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.075960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.567800 (E_RNA) where: Base-Base interactions energy: -1456.091 where: short stacking energy: -581.855 Base-Backbone interact. energy: -1.002 local terms energy: -576.474105 where: bonds (distance) C4'-P energy: -111.583 bonds (distance) P-C4' energy: -107.844 flat angles C4'-P-C4' energy: -132.901 flat angles P-C4'-P energy: -75.423 tors. eta vs tors. theta energy: -148.723 Dist. restrs. and SS energy: 17.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2779.335567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.335567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.371638 (E_RNA) where: Base-Base interactions energy: -1975.154 where: short stacking energy: -821.871 Base-Backbone interact. energy: -2.196 local terms energy: -805.020955 where: bonds (distance) C4'-P energy: -141.602 bonds (distance) P-C4' energy: -132.418 flat angles C4'-P-C4' energy: -164.313 flat angles P-C4'-P energy: -121.707 tors. eta vs tors. theta energy: -244.982 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2752.690501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.690501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.565111 (E_RNA) where: Base-Base interactions energy: -1960.134 where: short stacking energy: -831.475 Base-Backbone interact. energy: -1.722 local terms energy: -794.709483 where: bonds (distance) C4'-P energy: -143.654 bonds (distance) P-C4' energy: -131.498 flat angles C4'-P-C4' energy: -162.174 flat angles P-C4'-P energy: -119.241 tors. eta vs tors. theta energy: -238.143 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2630.452695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.452695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.697113 (E_RNA) where: Base-Base interactions energy: -1884.801 where: short stacking energy: -786.537 Base-Backbone interact. energy: -2.257 local terms energy: -746.638985 where: bonds (distance) C4'-P energy: -122.611 bonds (distance) P-C4' energy: -127.273 flat angles C4'-P-C4' energy: -152.619 flat angles P-C4'-P energy: -108.582 tors. eta vs tors. theta energy: -235.554 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2641.358275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.358275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.732125 (E_RNA) where: Base-Base interactions energy: -1873.630 where: short stacking energy: -789.066 Base-Backbone interact. energy: -1.780 local terms energy: -774.322134 where: bonds (distance) C4'-P energy: -127.992 bonds (distance) P-C4' energy: -137.020 flat angles C4'-P-C4' energy: -156.585 flat angles P-C4'-P energy: -111.033 tors. eta vs tors. theta energy: -241.693 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: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -2524.923148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.923148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.728102 (E_RNA) where: Base-Base interactions energy: -1809.571 where: short stacking energy: -748.221 Base-Backbone interact. energy: -2.277 local terms energy: -716.880048 where: bonds (distance) C4'-P energy: -115.455 bonds (distance) P-C4' energy: -113.741 flat angles C4'-P-C4' energy: -153.052 flat angles P-C4'-P energy: -112.285 tors. eta vs tors. theta energy: -222.348 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -2422.405059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.405059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.721375 (E_RNA) where: Base-Base interactions energy: -1737.773 where: short stacking energy: -715.896 Base-Backbone interact. energy: -0.666 local terms energy: -688.282059 where: bonds (distance) C4'-P energy: -104.156 bonds (distance) P-C4' energy: -142.574 flat angles C4'-P-C4' energy: -137.302 flat angles P-C4'-P energy: -100.466 tors. eta vs tors. theta energy: -203.784 Dist. restrs. and SS energy: 4.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -2428.336134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.336134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.362066 (E_RNA) where: Base-Base interactions energy: -1760.345 where: short stacking energy: -713.599 Base-Backbone interact. energy: -2.680 local terms energy: -668.337249 where: bonds (distance) C4'-P energy: -117.792 bonds (distance) P-C4' energy: -122.877 flat angles C4'-P-C4' energy: -129.745 flat angles P-C4'-P energy: -82.707 tors. eta vs tors. theta energy: -215.216 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -2359.365206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.365206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.998983 (E_RNA) where: Base-Base interactions energy: -1690.859 where: short stacking energy: -705.189 Base-Backbone interact. energy: -2.742 local terms energy: -669.398095 where: bonds (distance) C4'-P energy: -128.155 bonds (distance) P-C4' energy: -107.914 flat angles C4'-P-C4' energy: -144.426 flat angles P-C4'-P energy: -90.305 tors. eta vs tors. theta energy: -198.598 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -2222.112587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.112587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.522344 (E_RNA) where: Base-Base interactions energy: -1607.587 where: short stacking energy: -652.397 Base-Backbone interact. energy: 4.908 local terms energy: -627.842827 where: bonds (distance) C4'-P energy: -106.673 bonds (distance) P-C4' energy: -123.457 flat angles C4'-P-C4' energy: -134.265 flat angles P-C4'-P energy: -75.350 tors. eta vs tors. theta energy: -188.098 Dist. restrs. and SS energy: 8.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -2022.907850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.907850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.076877 (E_RNA) where: Base-Base interactions energy: -1463.746 where: short stacking energy: -599.810 Base-Backbone interact. energy: -3.049 local terms energy: -568.282272 where: bonds (distance) C4'-P energy: -111.849 bonds (distance) P-C4' energy: -109.697 flat angles C4'-P-C4' energy: -119.671 flat angles P-C4'-P energy: -61.036 tors. eta vs tors. theta energy: -166.029 Dist. restrs. and SS energy: 12.169 (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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2807.537687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.537687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.638139 (E_RNA) where: Base-Base interactions energy: -1985.896 where: short stacking energy: -836.807 Base-Backbone interact. energy: -3.007 local terms energy: -819.735288 where: bonds (distance) C4'-P energy: -147.204 bonds (distance) P-C4' energy: -146.010 flat angles C4'-P-C4' energy: -168.862 flat angles P-C4'-P energy: -116.970 tors. eta vs tors. theta energy: -240.689 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2726.395094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.395094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.981176 (E_RNA) where: Base-Base interactions energy: -1941.156 where: short stacking energy: -813.920 Base-Backbone interact. energy: -2.186 local terms energy: -784.638951 where: bonds (distance) C4'-P energy: -137.185 bonds (distance) P-C4' energy: -143.079 flat angles C4'-P-C4' energy: -166.061 flat angles P-C4'-P energy: -105.363 tors. eta vs tors. theta energy: -232.951 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2673.756755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.756755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.987460 (E_RNA) where: Base-Base interactions energy: -1910.598 where: short stacking energy: -789.986 Base-Backbone interact. energy: 1.441 local terms energy: -768.830323 where: bonds (distance) C4'-P energy: -139.270 bonds (distance) P-C4' energy: -136.689 flat angles C4'-P-C4' energy: -152.727 flat angles P-C4'-P energy: -106.871 tors. eta vs tors. theta energy: -233.274 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2594.022161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.022161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.080869 (E_RNA) where: Base-Base interactions energy: -1862.247 where: short stacking energy: -779.047 Base-Backbone interact. energy: 0.117 local terms energy: -744.951041 where: bonds (distance) C4'-P energy: -130.184 bonds (distance) P-C4' energy: -123.094 flat angles C4'-P-C4' energy: -169.329 flat angles P-C4'-P energy: -96.252 tors. eta vs tors. theta energy: -226.093 Dist. restrs. and SS energy: 13.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -2519.136619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.136619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.191986 (E_RNA) where: Base-Base interactions energy: -1774.919 where: short stacking energy: -743.942 Base-Backbone interact. energy: -0.461 local terms energy: -747.812408 where: bonds (distance) C4'-P energy: -115.977 bonds (distance) P-C4' energy: -145.358 flat angles C4'-P-C4' energy: -156.587 flat angles P-C4'-P energy: -108.941 tors. eta vs tors. theta energy: -220.949 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -2444.085853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.085853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.790276 (E_RNA) where: Base-Base interactions energy: -1745.014 where: short stacking energy: -706.202 Base-Backbone interact. energy: -1.152 local terms energy: -702.623650 where: bonds (distance) C4'-P energy: -130.859 bonds (distance) P-C4' energy: -120.697 flat angles C4'-P-C4' energy: -144.832 flat angles P-C4'-P energy: -103.936 tors. eta vs tors. theta energy: -202.299 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -2410.295843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.295843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.462372 (E_RNA) where: Base-Base interactions energy: -1742.130 where: short stacking energy: -725.649 Base-Backbone interact. energy: -0.652 local terms energy: -670.680345 where: bonds (distance) C4'-P energy: -100.957 bonds (distance) P-C4' energy: -125.214 flat angles C4'-P-C4' energy: -140.034 flat angles P-C4'-P energy: -106.344 tors. eta vs tors. theta energy: -198.132 Dist. restrs. and SS energy: 3.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -2345.427267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.427267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.341182 (E_RNA) where: Base-Base interactions energy: -1679.237 where: short stacking energy: -694.670 Base-Backbone interact. energy: 3.187 local terms energy: -674.291042 where: bonds (distance) C4'-P energy: -109.195 bonds (distance) P-C4' energy: -118.252 flat angles C4'-P-C4' energy: -142.874 flat angles P-C4'-P energy: -99.902 tors. eta vs tors. theta energy: -204.068 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -2269.902695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.902695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.198692 (E_RNA) where: Base-Base interactions energy: -1644.914 where: short stacking energy: -683.814 Base-Backbone interact. energy: -0.213 local terms energy: -629.071311 where: bonds (distance) C4'-P energy: -103.697 bonds (distance) P-C4' energy: -118.477 flat angles C4'-P-C4' energy: -138.831 flat angles P-C4'-P energy: -77.693 tors. eta vs tors. theta energy: -190.373 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -2048.486293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.486293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.242541 (E_RNA) where: Base-Base interactions energy: -1445.528 where: short stacking energy: -597.591 Base-Backbone interact. energy: -2.664 local terms energy: -620.050947 where: bonds (distance) C4'-P energy: -110.803 bonds (distance) P-C4' energy: -109.874 flat angles C4'-P-C4' energy: -142.532 flat angles P-C4'-P energy: -97.929 tors. eta vs tors. theta energy: -158.913 Dist. restrs. and SS energy: 19.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2802.558068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.558068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.230720 (E_RNA) where: Base-Base interactions energy: -1993.564 where: short stacking energy: -828.159 Base-Backbone interact. energy: -2.489 local terms energy: -808.177114 where: bonds (distance) C4'-P energy: -124.217 bonds (distance) P-C4' energy: -149.443 flat angles C4'-P-C4' energy: -170.255 flat angles P-C4'-P energy: -124.469 tors. eta vs tors. theta energy: -239.793 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2724.589041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.589041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.868910 (E_RNA) where: Base-Base interactions energy: -1927.693 where: short stacking energy: -811.728 Base-Backbone interact. energy: -1.363 local terms energy: -799.813175 where: bonds (distance) C4'-P energy: -136.142 bonds (distance) P-C4' energy: -149.924 flat angles C4'-P-C4' energy: -168.241 flat angles P-C4'-P energy: -102.985 tors. eta vs tors. theta energy: -242.520 Dist. restrs. and SS energy: 4.280 (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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2652.688145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.688145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.510907 (E_RNA) where: Base-Base interactions energy: -1897.789 where: short stacking energy: -780.256 Base-Backbone interact. energy: -5.174 local terms energy: -751.547796 where: bonds (distance) C4'-P energy: -138.664 bonds (distance) P-C4' energy: -133.728 flat angles C4'-P-C4' energy: -153.129 flat angles P-C4'-P energy: -102.882 tors. eta vs tors. theta energy: -223.146 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2603.151613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.151613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.281150 (E_RNA) where: Base-Base interactions energy: -1838.576 where: short stacking energy: -773.473 Base-Backbone interact. energy: -2.019 local terms energy: -770.685981 where: bonds (distance) C4'-P energy: -132.169 bonds (distance) P-C4' energy: -131.622 flat angles C4'-P-C4' energy: -161.172 flat angles P-C4'-P energy: -113.003 tors. eta vs tors. theta energy: -232.721 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: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -2511.436306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.436306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.025703 (E_RNA) where: Base-Base interactions energy: -1804.290 where: short stacking energy: -746.105 Base-Backbone interact. energy: -2.013 local terms energy: -709.723022 where: bonds (distance) C4'-P energy: -122.966 bonds (distance) P-C4' energy: -133.488 flat angles C4'-P-C4' energy: -159.743 flat angles P-C4'-P energy: -83.037 tors. eta vs tors. theta energy: -210.488 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -2479.751672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.751672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.929351 (E_RNA) where: Base-Base interactions energy: -1779.518 where: short stacking energy: -749.920 Base-Backbone interact. energy: -1.602 local terms energy: -701.808950 where: bonds (distance) C4'-P energy: -119.164 bonds (distance) P-C4' energy: -121.841 flat angles C4'-P-C4' energy: -148.851 flat angles P-C4'-P energy: -91.538 tors. eta vs tors. theta energy: -220.415 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -2405.179104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.179104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.875450 (E_RNA) where: Base-Base interactions energy: -1762.581 where: short stacking energy: -696.816 Base-Backbone interact. energy: 5.955 local terms energy: -651.249986 where: bonds (distance) C4'-P energy: -115.952 bonds (distance) P-C4' energy: -103.882 flat angles C4'-P-C4' energy: -141.302 flat angles P-C4'-P energy: -89.724 tors. eta vs tors. theta energy: -200.390 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -2352.200072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.200072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.565170 (E_RNA) where: Base-Base interactions energy: -1698.493 where: short stacking energy: -714.083 Base-Backbone interact. energy: 0.879 local terms energy: -657.950976 where: bonds (distance) C4'-P energy: -110.823 bonds (distance) P-C4' energy: -115.092 flat angles C4'-P-C4' energy: -149.158 flat angles P-C4'-P energy: -89.318 tors. eta vs tors. theta energy: -193.560 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -2187.189085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.189085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.347332 (E_RNA) where: Base-Base interactions energy: -1591.936 where: short stacking energy: -667.484 Base-Backbone interact. energy: -0.347 local terms energy: -604.064135 where: bonds (distance) C4'-P energy: -112.966 bonds (distance) P-C4' energy: -115.583 flat angles C4'-P-C4' energy: -121.058 flat angles P-C4'-P energy: -64.892 tors. eta vs tors. theta energy: -189.565 Dist. restrs. and SS energy: 9.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -2060.781865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.781865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.585318 (E_RNA) where: Base-Base interactions energy: -1498.512 where: short stacking energy: -626.171 Base-Backbone interact. energy: -2.109 local terms energy: -576.963576 where: bonds (distance) C4'-P energy: -117.948 bonds (distance) P-C4' energy: -102.823 flat angles C4'-P-C4' energy: -124.980 flat angles P-C4'-P energy: -57.612 tors. eta vs tors. theta energy: -173.602 Dist. restrs. and SS energy: 16.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2787.108577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.108577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.219713 (E_RNA) where: Base-Base interactions energy: -1971.820 where: short stacking energy: -841.495 Base-Backbone interact. energy: -3.501 local terms energy: -814.898505 where: bonds (distance) C4'-P energy: -147.533 bonds (distance) P-C4' energy: -147.445 flat angles C4'-P-C4' energy: -165.885 flat angles P-C4'-P energy: -111.048 tors. eta vs tors. theta energy: -242.988 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2719.329567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.329567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.388664 (E_RNA) where: Base-Base interactions energy: -1917.192 where: short stacking energy: -823.288 Base-Backbone interact. energy: -2.658 local terms energy: -802.538590 where: bonds (distance) C4'-P energy: -143.847 bonds (distance) P-C4' energy: -148.827 flat angles C4'-P-C4' energy: -161.814 flat angles P-C4'-P energy: -102.740 tors. eta vs tors. theta energy: -245.310 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2663.542442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.542442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.934800 (E_RNA) where: Base-Base interactions energy: -1912.205 where: short stacking energy: -807.245 Base-Backbone interact. energy: -1.698 local terms energy: -753.032592 where: bonds (distance) C4'-P energy: -120.077 bonds (distance) P-C4' energy: -139.601 flat angles C4'-P-C4' energy: -160.385 flat angles P-C4'-P energy: -106.342 tors. eta vs tors. theta energy: -226.628 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2578.678883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.678883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.644513 (E_RNA) where: Base-Base interactions energy: -1860.450 where: short stacking energy: -779.653 Base-Backbone interact. energy: 2.487 local terms energy: -727.681825 where: bonds (distance) C4'-P energy: -124.108 bonds (distance) P-C4' energy: -120.680 flat angles C4'-P-C4' energy: -161.507 flat angles P-C4'-P energy: -87.717 tors. eta vs tors. theta energy: -233.669 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -2555.281359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.281359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.880205 (E_RNA) where: Base-Base interactions energy: -1826.169 where: short stacking energy: -777.431 Base-Backbone interact. energy: -0.119 local terms energy: -731.592439 where: bonds (distance) C4'-P energy: -128.353 bonds (distance) P-C4' energy: -122.210 flat angles C4'-P-C4' energy: -163.010 flat angles P-C4'-P energy: -94.844 tors. eta vs tors. theta energy: -223.175 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -2475.544075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.544075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.841575 (E_RNA) where: Base-Base interactions energy: -1785.085 where: short stacking energy: -733.632 Base-Backbone interact. energy: -1.884 local terms energy: -691.873124 where: bonds (distance) C4'-P energy: -115.572 bonds (distance) P-C4' energy: -104.569 flat angles C4'-P-C4' energy: -154.184 flat angles P-C4'-P energy: -98.618 tors. eta vs tors. theta energy: -218.930 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -2360.310445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.310445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.424986 (E_RNA) where: Base-Base interactions energy: -1709.693 where: short stacking energy: -702.308 Base-Backbone interact. energy: -2.741 local terms energy: -652.990837 where: bonds (distance) C4'-P energy: -116.227 bonds (distance) P-C4' energy: -119.488 flat angles C4'-P-C4' energy: -132.555 flat angles P-C4'-P energy: -98.176 tors. eta vs tors. theta energy: -186.546 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -2336.532293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.532293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.785781 (E_RNA) where: Base-Base interactions energy: -1692.691 where: short stacking energy: -695.637 Base-Backbone interact. energy: -1.780 local terms energy: -648.314352 where: bonds (distance) C4'-P energy: -113.160 bonds (distance) P-C4' energy: -113.584 flat angles C4'-P-C4' energy: -137.485 flat angles P-C4'-P energy: -83.971 tors. eta vs tors. theta energy: -200.114 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -2220.271105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.271105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.659216 (E_RNA) where: Base-Base interactions energy: -1609.259 where: short stacking energy: -668.484 Base-Backbone interact. energy: -1.407 local terms energy: -617.993291 where: bonds (distance) C4'-P energy: -84.324 bonds (distance) P-C4' energy: -131.547 flat angles C4'-P-C4' energy: -135.671 flat angles P-C4'-P energy: -77.857 tors. eta vs tors. theta energy: -188.595 Dist. restrs. and SS energy: 8.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -2109.263531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.263531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.463881 (E_RNA) where: Base-Base interactions energy: -1514.691 where: short stacking energy: -643.692 Base-Backbone interact. energy: -3.986 local terms energy: -602.787563 where: bonds (distance) C4'-P energy: -105.785 bonds (distance) P-C4' energy: -115.475 flat angles C4'-P-C4' energy: -120.627 flat angles P-C4'-P energy: -80.107 tors. eta vs tors. theta energy: -180.793 Dist. restrs. and SS energy: 12.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2767.108436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.108436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.851117 (E_RNA) where: Base-Base interactions energy: -1983.119 where: short stacking energy: -834.593 Base-Backbone interact. energy: -1.352 local terms energy: -784.380082 where: bonds (distance) C4'-P energy: -134.755 bonds (distance) P-C4' energy: -127.231 flat angles C4'-P-C4' energy: -172.403 flat angles P-C4'-P energy: -106.399 tors. eta vs tors. theta energy: -243.592 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2710.934465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.934465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.218143 (E_RNA) where: Base-Base interactions energy: -1932.350 where: short stacking energy: -829.081 Base-Backbone interact. energy: -2.864 local terms energy: -779.004254 where: bonds (distance) C4'-P energy: -128.343 bonds (distance) P-C4' energy: -130.987 flat angles C4'-P-C4' energy: -163.891 flat angles P-C4'-P energy: -117.118 tors. eta vs tors. theta energy: -238.665 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2689.653281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.653281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.545067 (E_RNA) where: Base-Base interactions energy: -1927.779 where: short stacking energy: -784.279 Base-Backbone interact. energy: 1.037 local terms energy: -765.803688 where: bonds (distance) C4'-P energy: -130.231 bonds (distance) P-C4' energy: -125.257 flat angles C4'-P-C4' energy: -162.102 flat angles P-C4'-P energy: -111.288 tors. eta vs tors. theta energy: -236.926 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2576.628065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.628065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.465584 (E_RNA) where: Base-Base interactions energy: -1846.106 where: short stacking energy: -742.099 Base-Backbone interact. energy: -2.754 local terms energy: -737.606160 where: bonds (distance) C4'-P energy: -124.419 bonds (distance) P-C4' energy: -134.846 flat angles C4'-P-C4' energy: -154.505 flat angles P-C4'-P energy: -103.847 tors. eta vs tors. theta energy: -219.990 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: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2555.155965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.155965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.492679 (E_RNA) where: Base-Base interactions energy: -1839.566 where: short stacking energy: -760.479 Base-Backbone interact. energy: -1.927 local terms energy: -718.000233 where: bonds (distance) C4'-P energy: -134.156 bonds (distance) P-C4' energy: -112.371 flat angles C4'-P-C4' energy: -159.663 flat angles P-C4'-P energy: -94.842 tors. eta vs tors. theta energy: -216.969 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -2447.153360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.153360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.113632 (E_RNA) where: Base-Base interactions energy: -1734.394 where: short stacking energy: -732.909 Base-Backbone interact. energy: -1.858 local terms energy: -713.861730 where: bonds (distance) C4'-P energy: -127.334 bonds (distance) P-C4' energy: -119.924 flat angles C4'-P-C4' energy: -145.550 flat angles P-C4'-P energy: -107.950 tors. eta vs tors. theta energy: -213.103 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -2382.327167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.327167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.757327 (E_RNA) where: Base-Base interactions energy: -1697.425 where: short stacking energy: -701.739 Base-Backbone interact. energy: 1.377 local terms energy: -689.709851 where: bonds (distance) C4'-P energy: -116.725 bonds (distance) P-C4' energy: -129.775 flat angles C4'-P-C4' energy: -146.763 flat angles P-C4'-P energy: -98.530 tors. eta vs tors. theta energy: -197.917 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -2373.408905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.408905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.909175 (E_RNA) where: Base-Base interactions energy: -1701.723 where: short stacking energy: -681.509 Base-Backbone interact. energy: -0.809 local terms energy: -677.377289 where: bonds (distance) C4'-P energy: -127.382 bonds (distance) P-C4' energy: -121.071 flat angles C4'-P-C4' energy: -136.378 flat angles P-C4'-P energy: -95.509 tors. eta vs tors. theta energy: -197.038 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -2190.172156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.172156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.831583 (E_RNA) where: Base-Base interactions energy: -1575.657 where: short stacking energy: -636.521 Base-Backbone interact. energy: -1.066 local terms energy: -626.109269 where: bonds (distance) C4'-P energy: -98.243 bonds (distance) P-C4' energy: -117.816 flat angles C4'-P-C4' energy: -125.722 flat angles P-C4'-P energy: -96.484 tors. eta vs tors. theta energy: -187.845 Dist. restrs. and SS energy: 12.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -2073.841010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.841010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.525586 (E_RNA) where: Base-Base interactions energy: -1474.014 where: short stacking energy: -620.371 Base-Backbone interact. energy: 6.636 local terms energy: -625.147972 where: bonds (distance) C4'-P energy: -118.305 bonds (distance) P-C4' energy: -115.790 flat angles C4'-P-C4' energy: -127.632 flat angles P-C4'-P energy: -82.533 tors. eta vs tors. theta energy: -180.887 Dist. restrs. and SS energy: 18.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2780.098306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.098306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.066238 (E_RNA) where: Base-Base interactions energy: -1964.258 where: short stacking energy: -833.214 Base-Backbone interact. energy: 0.336 local terms energy: -819.144989 where: bonds (distance) C4'-P energy: -157.195 bonds (distance) P-C4' energy: -139.511 flat angles C4'-P-C4' energy: -160.803 flat angles P-C4'-P energy: -116.610 tors. eta vs tors. theta energy: -245.026 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2714.982400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.982400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.219505 (E_RNA) where: Base-Base interactions energy: -1936.585 where: short stacking energy: -804.431 Base-Backbone interact. energy: -4.102 local terms energy: -778.531795 where: bonds (distance) C4'-P energy: -138.477 bonds (distance) P-C4' energy: -133.888 flat angles C4'-P-C4' energy: -161.063 flat angles P-C4'-P energy: -107.466 tors. eta vs tors. theta energy: -237.638 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2692.817100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.817100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.273708 (E_RNA) where: Base-Base interactions energy: -1927.213 where: short stacking energy: -811.348 Base-Backbone interact. energy: -1.182 local terms energy: -767.878890 where: bonds (distance) C4'-P energy: -120.556 bonds (distance) P-C4' energy: -130.330 flat angles C4'-P-C4' energy: -171.592 flat angles P-C4'-P energy: -111.135 tors. eta vs tors. theta energy: -234.265 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2603.139282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.139282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.759590 (E_RNA) where: Base-Base interactions energy: -1868.422 where: short stacking energy: -763.363 Base-Backbone interact. energy: -1.830 local terms energy: -741.507201 where: bonds (distance) C4'-P energy: -128.585 bonds (distance) P-C4' energy: -122.182 flat angles C4'-P-C4' energy: -158.551 flat angles P-C4'-P energy: -114.143 tors. eta vs tors. theta energy: -218.046 Dist. restrs. and SS energy: 8.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2523.913045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.913045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.064672 (E_RNA) where: Base-Base interactions energy: -1792.365 where: short stacking energy: -732.406 Base-Backbone interact. energy: -3.353 local terms energy: -732.346836 where: bonds (distance) C4'-P energy: -136.538 bonds (distance) P-C4' energy: -135.851 flat angles C4'-P-C4' energy: -146.893 flat angles P-C4'-P energy: -89.641 tors. eta vs tors. theta energy: -223.424 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: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -2402.383637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.383637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.171121 (E_RNA) where: Base-Base interactions energy: -1724.355 where: short stacking energy: -721.130 Base-Backbone interact. energy: -2.432 local terms energy: -678.384701 where: bonds (distance) C4'-P energy: -123.425 bonds (distance) P-C4' energy: -116.035 flat angles C4'-P-C4' energy: -136.702 flat angles P-C4'-P energy: -101.659 tors. eta vs tors. theta energy: -200.564 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -2332.263961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.263961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.764873 (E_RNA) where: Base-Base interactions energy: -1671.417 where: short stacking energy: -712.478 Base-Backbone interact. energy: -2.562 local terms energy: -664.786214 where: bonds (distance) C4'-P energy: -119.016 bonds (distance) P-C4' energy: -120.158 flat angles C4'-P-C4' energy: -144.929 flat angles P-C4'-P energy: -90.352 tors. eta vs tors. theta energy: -190.332 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: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -2358.099315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.099315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.570807 (E_RNA) where: Base-Base interactions energy: -1696.499 where: short stacking energy: -696.471 Base-Backbone interact. energy: 0.153 local terms energy: -668.225206 where: bonds (distance) C4'-P energy: -116.418 bonds (distance) P-C4' energy: -111.666 flat angles C4'-P-C4' energy: -148.309 flat angles P-C4'-P energy: -86.227 tors. eta vs tors. theta energy: -205.605 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: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -2195.637463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.637463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.069496 (E_RNA) where: Base-Base interactions energy: -1579.549 where: short stacking energy: -652.069 Base-Backbone interact. energy: 1.912 local terms energy: -627.432735 where: bonds (distance) C4'-P energy: -117.355 bonds (distance) P-C4' energy: -101.699 flat angles C4'-P-C4' energy: -134.394 flat angles P-C4'-P energy: -82.659 tors. eta vs tors. theta energy: -191.326 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: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -2131.709253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.709253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.763481 (E_RNA) where: Base-Base interactions energy: -1525.250 where: short stacking energy: -628.491 Base-Backbone interact. energy: 1.401 local terms energy: -624.914042 where: bonds (distance) C4'-P energy: -112.524 bonds (distance) P-C4' energy: -108.226 flat angles C4'-P-C4' energy: -137.163 flat angles P-C4'-P energy: -82.098 tors. eta vs tors. theta energy: -184.903 Dist. restrs. and SS energy: 17.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2817.407407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.407407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.446546 (E_RNA) where: Base-Base interactions energy: -1988.892 where: short stacking energy: -823.076 Base-Backbone interact. energy: -2.418 local terms energy: -829.136597 where: bonds (distance) C4'-P energy: -146.256 bonds (distance) P-C4' energy: -162.838 flat angles C4'-P-C4' energy: -165.562 flat angles P-C4'-P energy: -105.851 tors. eta vs tors. theta energy: -248.629 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2704.157249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.157249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.176223 (E_RNA) where: Base-Base interactions energy: -1911.988 where: short stacking energy: -812.330 Base-Backbone interact. energy: -1.936 local terms energy: -793.252929 where: bonds (distance) C4'-P energy: -143.299 bonds (distance) P-C4' energy: -134.963 flat angles C4'-P-C4' energy: -165.932 flat angles P-C4'-P energy: -114.225 tors. eta vs tors. theta energy: -234.833 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2737.083048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.083048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.887662 (E_RNA) where: Base-Base interactions energy: -1945.105 where: short stacking energy: -824.057 Base-Backbone interact. energy: -1.818 local terms energy: -793.964162 where: bonds (distance) C4'-P energy: -134.490 bonds (distance) P-C4' energy: -133.707 flat angles C4'-P-C4' energy: -168.194 flat angles P-C4'-P energy: -114.807 tors. eta vs tors. theta energy: -242.766 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2616.040505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.040505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.105293 (E_RNA) where: Base-Base interactions energy: -1854.278 where: short stacking energy: -794.925 Base-Backbone interact. energy: -0.756 local terms energy: -769.071562 where: bonds (distance) C4'-P energy: -115.765 bonds (distance) P-C4' energy: -129.917 flat angles C4'-P-C4' energy: -163.496 flat angles P-C4'-P energy: -119.630 tors. eta vs tors. theta energy: -240.263 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -2542.966207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.966207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.090953 (E_RNA) where: Base-Base interactions energy: -1809.716 where: short stacking energy: -741.891 Base-Backbone interact. energy: -2.576 local terms energy: -733.799487 where: bonds (distance) C4'-P energy: -128.877 bonds (distance) P-C4' energy: -125.190 flat angles C4'-P-C4' energy: -157.632 flat angles P-C4'-P energy: -100.879 tors. eta vs tors. theta energy: -221.221 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -2439.580827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.580827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.401998 (E_RNA) where: Base-Base interactions energy: -1716.033 where: short stacking energy: -732.769 Base-Backbone interact. energy: -0.549 local terms energy: -725.820297 where: bonds (distance) C4'-P energy: -128.809 bonds (distance) P-C4' energy: -131.853 flat angles C4'-P-C4' energy: -152.412 flat angles P-C4'-P energy: -98.498 tors. eta vs tors. theta energy: -214.249 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -2373.071870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.071870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.334703 (E_RNA) where: Base-Base interactions energy: -1717.744 where: short stacking energy: -704.408 Base-Backbone interact. energy: 1.941 local terms energy: -662.531172 where: bonds (distance) C4'-P energy: -123.165 bonds (distance) P-C4' energy: -106.099 flat angles C4'-P-C4' energy: -137.115 flat angles P-C4'-P energy: -89.014 tors. eta vs tors. theta energy: -207.139 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -2311.328425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.328425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.604846 (E_RNA) where: Base-Base interactions energy: -1656.440 where: short stacking energy: -656.541 Base-Backbone interact. energy: -1.237 local terms energy: -658.928231 where: bonds (distance) C4'-P energy: -104.351 bonds (distance) P-C4' energy: -116.978 flat angles C4'-P-C4' energy: -146.324 flat angles P-C4'-P energy: -91.198 tors. eta vs tors. theta energy: -200.076 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -2229.113920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.113920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.967820 (E_RNA) where: Base-Base interactions energy: -1624.623 where: short stacking energy: -685.471 Base-Backbone interact. energy: -0.547 local terms energy: -610.797368 where: bonds (distance) C4'-P energy: -99.877 bonds (distance) P-C4' energy: -95.455 flat angles C4'-P-C4' energy: -133.290 flat angles P-C4'-P energy: -85.725 tors. eta vs tors. theta energy: -196.452 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -2131.755581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.755581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.342664 (E_RNA) where: Base-Base interactions energy: -1543.937 where: short stacking energy: -639.078 Base-Backbone interact. energy: -4.202 local terms energy: -600.204089 where: bonds (distance) C4'-P energy: -85.300 bonds (distance) P-C4' energy: -109.272 flat angles C4'-P-C4' energy: -142.188 flat angles P-C4'-P energy: -87.255 tors. eta vs tors. theta energy: -176.189 Dist. restrs. and SS energy: 16.587 (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: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2786.708822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.708822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.908108 (E_RNA) where: Base-Base interactions energy: -1983.283 where: short stacking energy: -822.722 Base-Backbone interact. energy: -1.661 local terms energy: -803.963497 where: bonds (distance) C4'-P energy: -137.167 bonds (distance) P-C4' energy: -145.983 flat angles C4'-P-C4' energy: -164.073 flat angles P-C4'-P energy: -112.703 tors. eta vs tors. theta energy: -244.038 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2715.480294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.480294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.189893 (E_RNA) where: Base-Base interactions energy: -1938.320 where: short stacking energy: -797.805 Base-Backbone interact. energy: -3.273 local terms energy: -775.597420 where: bonds (distance) C4'-P energy: -132.886 bonds (distance) P-C4' energy: -131.082 flat angles C4'-P-C4' energy: -157.911 flat angles P-C4'-P energy: -117.826 tors. eta vs tors. theta energy: -235.892 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2680.298288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.298288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.615356 (E_RNA) where: Base-Base interactions energy: -1929.156 where: short stacking energy: -787.536 Base-Backbone interact. energy: -2.278 local terms energy: -752.181004 where: bonds (distance) C4'-P energy: -128.366 bonds (distance) P-C4' energy: -131.424 flat angles C4'-P-C4' energy: -150.626 flat angles P-C4'-P energy: -110.369 tors. eta vs tors. theta energy: -231.396 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: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2653.086727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.086727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.275302 (E_RNA) where: Base-Base interactions energy: -1902.958 where: short stacking energy: -792.197 Base-Backbone interact. energy: -1.513 local terms energy: -755.804782 where: bonds (distance) C4'-P energy: -122.527 bonds (distance) P-C4' energy: -140.420 flat angles C4'-P-C4' energy: -145.176 flat angles P-C4'-P energy: -111.269 tors. eta vs tors. theta energy: -236.413 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -2484.604940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.604940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.723504 (E_RNA) where: Base-Base interactions energy: -1773.212 where: short stacking energy: -733.681 Base-Backbone interact. energy: 3.031 local terms energy: -718.542919 where: bonds (distance) C4'-P energy: -133.720 bonds (distance) P-C4' energy: -132.000 flat angles C4'-P-C4' energy: -149.803 flat angles P-C4'-P energy: -101.326 tors. eta vs tors. theta energy: -201.695 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -2467.407888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.407888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.787117 (E_RNA) where: Base-Base interactions energy: -1758.744 where: short stacking energy: -713.691 Base-Backbone interact. energy: -0.525 local terms energy: -715.517892 where: bonds (distance) C4'-P energy: -125.498 bonds (distance) P-C4' energy: -116.359 flat angles C4'-P-C4' energy: -169.539 flat angles P-C4'-P energy: -92.048 tors. eta vs tors. theta energy: -212.074 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -2350.892867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.892867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.508963 (E_RNA) where: Base-Base interactions energy: -1697.822 where: short stacking energy: -695.319 Base-Backbone interact. energy: -2.153 local terms energy: -657.533885 where: bonds (distance) C4'-P energy: -117.356 bonds (distance) P-C4' energy: -106.816 flat angles C4'-P-C4' energy: -150.318 flat angles P-C4'-P energy: -79.765 tors. eta vs tors. theta energy: -203.279 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -2305.132462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.132462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.667407 (E_RNA) where: Base-Base interactions energy: -1670.839 where: short stacking energy: -694.557 Base-Backbone interact. energy: 0.182 local terms energy: -638.010790 where: bonds (distance) C4'-P energy: -118.097 bonds (distance) P-C4' energy: -88.881 flat angles C4'-P-C4' energy: -146.265 flat angles P-C4'-P energy: -81.638 tors. eta vs tors. theta energy: -203.129 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -2191.505130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.505130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.787272 (E_RNA) where: Base-Base interactions energy: -1569.057 where: short stacking energy: -652.465 Base-Backbone interact. energy: -2.089 local terms energy: -623.642201 where: bonds (distance) C4'-P energy: -101.698 bonds (distance) P-C4' energy: -107.519 flat angles C4'-P-C4' energy: -150.365 flat angles P-C4'-P energy: -77.183 tors. eta vs tors. theta energy: -186.877 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -2102.042450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.042450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.479354 (E_RNA) where: Base-Base interactions energy: -1489.898 where: short stacking energy: -612.646 Base-Backbone interact. energy: 3.706 local terms energy: -632.287144 where: bonds (distance) C4'-P energy: -98.324 bonds (distance) P-C4' energy: -128.275 flat angles C4'-P-C4' energy: -132.641 flat angles P-C4'-P energy: -82.552 tors. eta vs tors. theta energy: -190.496 Dist. restrs. and SS energy: 16.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2818.525474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.525474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.365876 (E_RNA) where: Base-Base interactions energy: -2003.834 where: short stacking energy: -859.880 Base-Backbone interact. energy: -2.516 local terms energy: -814.015934 where: bonds (distance) C4'-P energy: -146.888 bonds (distance) P-C4' energy: -132.687 flat angles C4'-P-C4' energy: -169.926 flat angles P-C4'-P energy: -120.629 tors. eta vs tors. theta energy: -243.885 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2715.756809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.756809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.000476 (E_RNA) where: Base-Base interactions energy: -1932.024 where: short stacking energy: -815.308 Base-Backbone interact. energy: -1.673 local terms energy: -786.303685 where: bonds (distance) C4'-P energy: -140.200 bonds (distance) P-C4' energy: -149.464 flat angles C4'-P-C4' energy: -160.237 flat angles P-C4'-P energy: -102.621 tors. eta vs tors. theta energy: -233.781 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2673.488517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.488517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.300382 (E_RNA) where: Base-Base interactions energy: -1898.108 where: short stacking energy: -793.675 Base-Backbone interact. energy: -0.585 local terms energy: -779.607497 where: bonds (distance) C4'-P energy: -135.810 bonds (distance) P-C4' energy: -142.622 flat angles C4'-P-C4' energy: -170.094 flat angles P-C4'-P energy: -98.705 tors. eta vs tors. theta energy: -232.376 Dist. restrs. and SS energy: 4.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2673.932869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.932869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.112449 (E_RNA) where: Base-Base interactions energy: -1937.333 where: short stacking energy: -820.741 Base-Backbone interact. energy: -0.333 local terms energy: -744.446625 where: bonds (distance) C4'-P energy: -127.605 bonds (distance) P-C4' energy: -129.512 flat angles C4'-P-C4' energy: -152.558 flat angles P-C4'-P energy: -101.412 tors. eta vs tors. theta energy: -233.360 Dist. restrs. and SS energy: 8.180 (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: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -2459.798316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.798316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.057299 (E_RNA) where: Base-Base interactions energy: -1784.981 where: short stacking energy: -733.226 Base-Backbone interact. energy: -2.934 local terms energy: -674.142834 where: bonds (distance) C4'-P energy: -112.339 bonds (distance) P-C4' energy: -105.410 flat angles C4'-P-C4' energy: -139.049 flat angles P-C4'-P energy: -99.426 tors. eta vs tors. theta energy: -217.919 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -2431.957181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.957181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.402185 (E_RNA) where: Base-Base interactions energy: -1762.130 where: short stacking energy: -736.657 Base-Backbone interact. energy: -1.081 local terms energy: -673.190933 where: bonds (distance) C4'-P energy: -115.961 bonds (distance) P-C4' energy: -119.112 flat angles C4'-P-C4' energy: -145.035 flat angles P-C4'-P energy: -91.741 tors. eta vs tors. theta energy: -201.342 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -2398.276814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.276814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.389551 (E_RNA) where: Base-Base interactions energy: -1714.859 where: short stacking energy: -717.459 Base-Backbone interact. energy: 0.299 local terms energy: -688.830177 where: bonds (distance) C4'-P energy: -113.829 bonds (distance) P-C4' energy: -107.442 flat angles C4'-P-C4' energy: -159.119 flat angles P-C4'-P energy: -100.303 tors. eta vs tors. theta energy: -208.137 Dist. restrs. and SS energy: 5.113 (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: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -2375.783490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.783490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.156559 (E_RNA) where: Base-Base interactions energy: -1695.269 where: short stacking energy: -709.361 Base-Backbone interact. energy: 0.675 local terms energy: -684.562825 where: bonds (distance) C4'-P energy: -123.853 bonds (distance) P-C4' energy: -122.583 flat angles C4'-P-C4' energy: -149.562 flat angles P-C4'-P energy: -87.004 tors. eta vs tors. theta energy: -201.561 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -2186.683509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.683509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.122164 (E_RNA) where: Base-Base interactions energy: -1581.706 where: short stacking energy: -664.802 Base-Backbone interact. energy: 1.378 local terms energy: -616.794978 where: bonds (distance) C4'-P energy: -116.925 bonds (distance) P-C4' energy: -117.522 flat angles C4'-P-C4' energy: -134.407 flat angles P-C4'-P energy: -69.492 tors. eta vs tors. theta energy: -178.449 Dist. restrs. and SS energy: 10.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -2067.344221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.344221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.461738 (E_RNA) where: Base-Base interactions energy: -1540.173 where: short stacking energy: -644.625 Base-Backbone interact. energy: 2.737 local terms energy: -556.025352 where: bonds (distance) C4'-P energy: -94.048 bonds (distance) P-C4' energy: -89.354 flat angles C4'-P-C4' energy: -121.592 flat angles P-C4'-P energy: -77.778 tors. eta vs tors. theta energy: -173.253 Dist. restrs. and SS energy: 26.118 (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: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2787.048647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.048647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.380688 (E_RNA) where: Base-Base interactions energy: -1966.181 where: short stacking energy: -832.378 Base-Backbone interact. energy: -2.468 local terms energy: -820.731666 where: bonds (distance) C4'-P energy: -141.765 bonds (distance) P-C4' energy: -136.769 flat angles C4'-P-C4' energy: -169.933 flat angles P-C4'-P energy: -124.313 tors. eta vs tors. theta energy: -247.952 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2714.460649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.460649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.758790 (E_RNA) where: Base-Base interactions energy: -1929.789 where: short stacking energy: -822.167 Base-Backbone interact. energy: -2.282 local terms energy: -786.687722 where: bonds (distance) C4'-P energy: -138.392 bonds (distance) P-C4' energy: -140.621 flat angles C4'-P-C4' energy: -162.622 flat angles P-C4'-P energy: -107.544 tors. eta vs tors. theta energy: -237.508 Dist. restrs. and SS energy: 4.298 (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: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2675.679273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.679273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.944339 (E_RNA) where: Base-Base interactions energy: -1906.576 where: short stacking energy: -793.061 Base-Backbone interact. energy: -1.347 local terms energy: -772.020603 where: bonds (distance) C4'-P energy: -130.605 bonds (distance) P-C4' energy: -136.242 flat angles C4'-P-C4' energy: -158.799 flat angles P-C4'-P energy: -114.297 tors. eta vs tors. theta energy: -232.078 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2637.462239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.462239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.824427 (E_RNA) where: Base-Base interactions energy: -1897.354 where: short stacking energy: -808.326 Base-Backbone interact. energy: -1.707 local terms energy: -747.763885 where: bonds (distance) C4'-P energy: -132.236 bonds (distance) P-C4' energy: -131.444 flat angles C4'-P-C4' energy: -151.317 flat angles P-C4'-P energy: -100.704 tors. eta vs tors. theta energy: -232.063 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -2511.667432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.667432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.404662 (E_RNA) where: Base-Base interactions energy: -1804.159 where: short stacking energy: -766.210 Base-Backbone interact. energy: -1.650 local terms energy: -709.595201 where: bonds (distance) C4'-P energy: -128.365 bonds (distance) P-C4' energy: -105.305 flat angles C4'-P-C4' energy: -149.233 flat angles P-C4'-P energy: -112.679 tors. eta vs tors. theta energy: -214.013 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -2454.595126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.595126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.987973 (E_RNA) where: Base-Base interactions energy: -1766.424 where: short stacking energy: -741.092 Base-Backbone interact. energy: -4.104 local terms energy: -688.460396 where: bonds (distance) C4'-P energy: -107.790 bonds (distance) P-C4' energy: -115.255 flat angles C4'-P-C4' energy: -143.932 flat angles P-C4'-P energy: -95.228 tors. eta vs tors. theta energy: -226.255 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -2374.467530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.467530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.626436 (E_RNA) where: Base-Base interactions energy: -1698.376 where: short stacking energy: -711.408 Base-Backbone interact. energy: -4.340 local terms energy: -674.909949 where: bonds (distance) C4'-P energy: -97.570 bonds (distance) P-C4' energy: -125.684 flat angles C4'-P-C4' energy: -142.016 flat angles P-C4'-P energy: -96.876 tors. eta vs tors. theta energy: -212.765 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -2285.481598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.481598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.878786 (E_RNA) where: Base-Base interactions energy: -1667.048 where: short stacking energy: -688.050 Base-Backbone interact. energy: -0.179 local terms energy: -623.651518 where: bonds (distance) C4'-P energy: -106.058 bonds (distance) P-C4' energy: -114.571 flat angles C4'-P-C4' energy: -125.462 flat angles P-C4'-P energy: -86.246 tors. eta vs tors. theta energy: -191.315 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -2197.706332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.706332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.543402 (E_RNA) where: Base-Base interactions energy: -1601.652 where: short stacking energy: -639.223 Base-Backbone interact. energy: 1.059 local terms energy: -606.950164 where: bonds (distance) C4'-P energy: -107.892 bonds (distance) P-C4' energy: -100.529 flat angles C4'-P-C4' energy: -138.692 flat angles P-C4'-P energy: -83.287 tors. eta vs tors. theta energy: -176.549 Dist. restrs. and SS energy: 9.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -2086.053088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.053088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.604046 (E_RNA) where: Base-Base interactions energy: -1500.547 where: short stacking energy: -626.244 Base-Backbone interact. energy: -2.019 local terms energy: -592.037883 where: bonds (distance) C4'-P energy: -92.836 bonds (distance) P-C4' energy: -103.750 flat angles C4'-P-C4' energy: -136.154 flat angles P-C4'-P energy: -80.335 tors. eta vs tors. theta energy: -178.963 Dist. restrs. and SS energy: 8.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2791.999300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.999300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.333840 (E_RNA) where: Base-Base interactions energy: -1977.828 where: short stacking energy: -829.292 Base-Backbone interact. energy: -2.553 local terms energy: -815.952099 where: bonds (distance) C4'-P energy: -136.706 bonds (distance) P-C4' energy: -146.433 flat angles C4'-P-C4' energy: -170.576 flat angles P-C4'-P energy: -113.900 tors. eta vs tors. theta energy: -248.338 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2746.146125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.146125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.794032 (E_RNA) where: Base-Base interactions energy: -1951.629 where: short stacking energy: -828.059 Base-Backbone interact. energy: 0.216 local terms energy: -796.381209 where: bonds (distance) C4'-P energy: -142.417 bonds (distance) P-C4' energy: -126.942 flat angles C4'-P-C4' energy: -171.673 flat angles P-C4'-P energy: -117.664 tors. eta vs tors. theta energy: -237.685 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2673.921768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.921768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.172713 (E_RNA) where: Base-Base interactions energy: -1899.368 where: short stacking energy: -803.691 Base-Backbone interact. energy: -3.252 local terms energy: -774.552846 where: bonds (distance) C4'-P energy: -131.628 bonds (distance) P-C4' energy: -133.365 flat angles C4'-P-C4' energy: -160.117 flat angles P-C4'-P energy: -105.047 tors. eta vs tors. theta energy: -244.395 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2620.395410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.395410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.235100 (E_RNA) where: Base-Base interactions energy: -1899.470 where: short stacking energy: -813.005 Base-Backbone interact. energy: -2.865 local terms energy: -726.900123 where: bonds (distance) C4'-P energy: -120.909 bonds (distance) P-C4' energy: -116.304 flat angles C4'-P-C4' energy: -155.908 flat angles P-C4'-P energy: -100.096 tors. eta vs tors. theta energy: -233.683 Dist. restrs. and SS energy: 8.840 (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: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2493.395805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.395805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.547547 (E_RNA) where: Base-Base interactions energy: -1786.209 where: short stacking energy: -736.234 Base-Backbone interact. energy: -0.872 local terms energy: -709.466521 where: bonds (distance) C4'-P energy: -107.282 bonds (distance) P-C4' energy: -141.289 flat angles C4'-P-C4' energy: -146.587 flat angles P-C4'-P energy: -102.231 tors. eta vs tors. theta energy: -212.078 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -2430.465722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.465722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.726498 (E_RNA) where: Base-Base interactions energy: -1729.820 where: short stacking energy: -706.389 Base-Backbone interact. energy: -0.337 local terms energy: -702.569496 where: bonds (distance) C4'-P energy: -127.092 bonds (distance) P-C4' energy: -135.123 flat angles C4'-P-C4' energy: -132.000 flat angles P-C4'-P energy: -95.221 tors. eta vs tors. theta energy: -213.134 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -2421.792730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.792730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.953085 (E_RNA) where: Base-Base interactions energy: -1740.130 where: short stacking energy: -726.462 Base-Backbone interact. energy: 2.831 local terms energy: -690.653974 where: bonds (distance) C4'-P energy: -123.275 bonds (distance) P-C4' energy: -110.443 flat angles C4'-P-C4' energy: -135.986 flat angles P-C4'-P energy: -105.432 tors. eta vs tors. theta energy: -215.518 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -2251.489838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.489838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.681201 (E_RNA) where: Base-Base interactions energy: -1599.051 where: short stacking energy: -646.004 Base-Backbone interact. energy: -2.008 local terms energy: -656.623123 where: bonds (distance) C4'-P energy: -121.839 bonds (distance) P-C4' energy: -124.003 flat angles C4'-P-C4' energy: -128.546 flat angles P-C4'-P energy: -94.323 tors. eta vs tors. theta energy: -187.912 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -2242.571396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.571396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.796204 (E_RNA) where: Base-Base interactions energy: -1619.239 where: short stacking energy: -663.451 Base-Backbone interact. energy: 0.477 local terms energy: -631.034265 where: bonds (distance) C4'-P energy: -124.330 bonds (distance) P-C4' energy: -102.302 flat angles C4'-P-C4' energy: -121.776 flat angles P-C4'-P energy: -101.026 tors. eta vs tors. theta energy: -181.599 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -2089.629522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.629522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.320852 (E_RNA) where: Base-Base interactions energy: -1512.555 where: short stacking energy: -639.421 Base-Backbone interact. energy: 1.505 local terms energy: -589.271288 where: bonds (distance) C4'-P energy: -116.529 bonds (distance) P-C4' energy: -100.956 flat angles C4'-P-C4' energy: -121.835 flat angles P-C4'-P energy: -80.533 tors. eta vs tors. theta energy: -169.418 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: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2815.336598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.336598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.402042 (E_RNA) where: Base-Base interactions energy: -1986.190 where: short stacking energy: -838.228 Base-Backbone interact. energy: -2.438 local terms energy: -828.774166 where: bonds (distance) C4'-P energy: -139.740 bonds (distance) P-C4' energy: -148.736 flat angles C4'-P-C4' energy: -179.001 flat angles P-C4'-P energy: -110.753 tors. eta vs tors. theta energy: -250.545 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2735.597554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.597554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.701743 (E_RNA) where: Base-Base interactions energy: -1952.475 where: short stacking energy: -810.134 Base-Backbone interact. energy: -0.729 local terms energy: -785.497790 where: bonds (distance) C4'-P energy: -140.021 bonds (distance) P-C4' energy: -132.633 flat angles C4'-P-C4' energy: -164.285 flat angles P-C4'-P energy: -107.065 tors. eta vs tors. theta energy: -241.494 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2641.926056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.926056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.324708 (E_RNA) where: Base-Base interactions energy: -1879.441 where: short stacking energy: -788.191 Base-Backbone interact. energy: -2.157 local terms energy: -763.726794 where: bonds (distance) C4'-P energy: -125.212 bonds (distance) P-C4' energy: -141.073 flat angles C4'-P-C4' energy: -164.938 flat angles P-C4'-P energy: -106.760 tors. eta vs tors. theta energy: -225.743 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2625.837130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.837130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.064838 (E_RNA) where: Base-Base interactions energy: -1896.529 where: short stacking energy: -802.351 Base-Backbone interact. energy: -3.838 local terms energy: -732.697804 where: bonds (distance) C4'-P energy: -124.595 bonds (distance) P-C4' energy: -129.730 flat angles C4'-P-C4' energy: -159.894 flat angles P-C4'-P energy: -99.229 tors. eta vs tors. theta energy: -219.250 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -2492.030572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.030572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.186047 (E_RNA) where: Base-Base interactions energy: -1775.759 where: short stacking energy: -748.983 Base-Backbone interact. energy: -1.006 local terms energy: -719.420506 where: bonds (distance) C4'-P energy: -127.746 bonds (distance) P-C4' energy: -118.625 flat angles C4'-P-C4' energy: -148.640 flat angles P-C4'-P energy: -115.553 tors. eta vs tors. theta energy: -208.857 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -2430.574395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.574395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.361892 (E_RNA) where: Base-Base interactions energy: -1746.790 where: short stacking energy: -734.177 Base-Backbone interact. energy: -2.755 local terms energy: -686.816491 where: bonds (distance) C4'-P energy: -100.345 bonds (distance) P-C4' energy: -117.233 flat angles C4'-P-C4' energy: -159.078 flat angles P-C4'-P energy: -92.711 tors. eta vs tors. theta energy: -217.450 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -2391.241897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.241897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.167672 (E_RNA) where: Base-Base interactions energy: -1737.557 where: short stacking energy: -710.331 Base-Backbone interact. energy: 0.332 local terms energy: -656.942329 where: bonds (distance) C4'-P energy: -108.976 bonds (distance) P-C4' energy: -121.408 flat angles C4'-P-C4' energy: -141.667 flat angles P-C4'-P energy: -78.975 tors. eta vs tors. theta energy: -205.917 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -2243.948151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.948151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.196595 (E_RNA) where: Base-Base interactions energy: -1613.128 where: short stacking energy: -645.471 Base-Backbone interact. energy: -0.421 local terms energy: -639.647333 where: bonds (distance) C4'-P energy: -107.386 bonds (distance) P-C4' energy: -121.653 flat angles C4'-P-C4' energy: -135.427 flat angles P-C4'-P energy: -80.272 tors. eta vs tors. theta energy: -194.909 Dist. restrs. and SS energy: 9.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -2239.076976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.076976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.782141 (E_RNA) where: Base-Base interactions energy: -1632.218 where: short stacking energy: -651.076 Base-Backbone interact. energy: -2.469 local terms energy: -608.094915 where: bonds (distance) C4'-P energy: -108.748 bonds (distance) P-C4' energy: -115.446 flat angles C4'-P-C4' energy: -125.334 flat angles P-C4'-P energy: -64.057 tors. eta vs tors. theta energy: -194.510 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -2103.593314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.593314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.268698 (E_RNA) where: Base-Base interactions energy: -1546.984 where: short stacking energy: -634.707 Base-Backbone interact. energy: 1.262 local terms energy: -566.546402 where: bonds (distance) C4'-P energy: -106.888 bonds (distance) P-C4' energy: -97.549 flat angles C4'-P-C4' energy: -121.150 flat angles P-C4'-P energy: -69.214 tors. eta vs tors. theta energy: -171.744 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2800.967869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.967869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.773106 (E_RNA) where: Base-Base interactions energy: -1967.112 where: short stacking energy: -848.003 Base-Backbone interact. energy: -2.374 local terms energy: -833.287781 where: bonds (distance) C4'-P energy: -154.590 bonds (distance) P-C4' energy: -146.549 flat angles C4'-P-C4' energy: -170.216 flat angles P-C4'-P energy: -115.498 tors. eta vs tors. theta energy: -246.434 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2748.288685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.288685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.027126 (E_RNA) where: Base-Base interactions energy: -1960.244 where: short stacking energy: -841.868 Base-Backbone interact. energy: -3.494 local terms energy: -787.289182 where: bonds (distance) C4'-P energy: -138.620 bonds (distance) P-C4' energy: -145.164 flat angles C4'-P-C4' energy: -153.286 flat angles P-C4'-P energy: -110.122 tors. eta vs tors. theta energy: -240.096 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2648.858213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.858213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.922829 (E_RNA) where: Base-Base interactions energy: -1889.346 where: short stacking energy: -793.231 Base-Backbone interact. energy: 1.790 local terms energy: -765.366534 where: bonds (distance) C4'-P energy: -132.575 bonds (distance) P-C4' energy: -131.675 flat angles C4'-P-C4' energy: -160.750 flat angles P-C4'-P energy: -109.522 tors. eta vs tors. theta energy: -230.845 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: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2622.054946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.054946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.899369 (E_RNA) where: Base-Base interactions energy: -1872.818 where: short stacking energy: -798.266 Base-Backbone interact. energy: -5.298 local terms energy: -754.783138 where: bonds (distance) C4'-P energy: -133.438 bonds (distance) P-C4' energy: -132.798 flat angles C4'-P-C4' energy: -167.277 flat angles P-C4'-P energy: -97.289 tors. eta vs tors. theta energy: -223.981 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: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -2498.726268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.726268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.647671 (E_RNA) where: Base-Base interactions energy: -1767.098 where: short stacking energy: -764.847 Base-Backbone interact. energy: -2.562 local terms energy: -732.987304 where: bonds (distance) C4'-P energy: -136.196 bonds (distance) P-C4' energy: -125.813 flat angles C4'-P-C4' energy: -162.602 flat angles P-C4'-P energy: -87.613 tors. eta vs tors. theta energy: -220.762 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -2449.730182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.730182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.182424 (E_RNA) where: Base-Base interactions energy: -1760.319 where: short stacking energy: -737.769 Base-Backbone interact. energy: -1.118 local terms energy: -691.746171 where: bonds (distance) C4'-P energy: -118.509 bonds (distance) P-C4' energy: -106.187 flat angles C4'-P-C4' energy: -156.835 flat angles P-C4'-P energy: -98.611 tors. eta vs tors. theta energy: -211.604 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -2385.240217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.240217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.345370 (E_RNA) where: Base-Base interactions energy: -1734.026 where: short stacking energy: -709.742 Base-Backbone interact. energy: -1.534 local terms energy: -652.785875 where: bonds (distance) C4'-P energy: -97.574 bonds (distance) P-C4' energy: -117.535 flat angles C4'-P-C4' energy: -141.887 flat angles P-C4'-P energy: -97.927 tors. eta vs tors. theta energy: -197.863 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -2337.773809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.773809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.396984 (E_RNA) where: Base-Base interactions energy: -1692.414 where: short stacking energy: -712.085 Base-Backbone interact. energy: 1.027 local terms energy: -652.009663 where: bonds (distance) C4'-P energy: -98.283 bonds (distance) P-C4' energy: -110.245 flat angles C4'-P-C4' energy: -148.170 flat angles P-C4'-P energy: -97.356 tors. eta vs tors. theta energy: -197.956 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -2161.653821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.653821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.317692 (E_RNA) where: Base-Base interactions energy: -1543.005 where: short stacking energy: -624.857 Base-Backbone interact. energy: 3.593 local terms energy: -634.906500 where: bonds (distance) C4'-P energy: -137.500 bonds (distance) P-C4' energy: -129.368 flat angles C4'-P-C4' energy: -118.453 flat angles P-C4'-P energy: -77.673 tors. eta vs tors. theta energy: -171.913 Dist. restrs. and SS energy: 12.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -2080.259315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.259315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.591305 (E_RNA) where: Base-Base interactions energy: -1528.509 where: short stacking energy: -629.579 Base-Backbone interact. energy: -0.289 local terms energy: -558.793771 where: bonds (distance) C4'-P energy: -97.859 bonds (distance) P-C4' energy: -88.784 flat angles C4'-P-C4' energy: -124.376 flat angles P-C4'-P energy: -78.487 tors. eta vs tors. theta energy: -169.287 Dist. restrs. and SS energy: 7.332 (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: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2773.530773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.530773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.506182 (E_RNA) where: Base-Base interactions energy: -1968.029 where: short stacking energy: -835.718 Base-Backbone interact. energy: -4.417 local terms energy: -803.060425 where: bonds (distance) C4'-P energy: -131.326 bonds (distance) P-C4' energy: -122.126 flat angles C4'-P-C4' energy: -179.451 flat angles P-C4'-P energy: -117.800 tors. eta vs tors. theta energy: -252.358 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2724.697334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.697334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.429938 (E_RNA) where: Base-Base interactions energy: -1975.728 where: short stacking energy: -815.324 Base-Backbone interact. energy: -2.622 local terms energy: -752.079395 where: bonds (distance) C4'-P energy: -122.279 bonds (distance) P-C4' energy: -119.271 flat angles C4'-P-C4' energy: -162.004 flat angles P-C4'-P energy: -106.002 tors. eta vs tors. theta energy: -242.522 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2638.100170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.100170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.531357 (E_RNA) where: Base-Base interactions energy: -1888.465 where: short stacking energy: -790.550 Base-Backbone interact. energy: -3.125 local terms energy: -754.941104 where: bonds (distance) C4'-P energy: -146.145 bonds (distance) P-C4' energy: -132.163 flat angles C4'-P-C4' energy: -151.386 flat angles P-C4'-P energy: -97.875 tors. eta vs tors. theta energy: -227.373 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2593.623094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.623094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.229809 (E_RNA) where: Base-Base interactions energy: -1865.183 where: short stacking energy: -793.558 Base-Backbone interact. energy: -1.680 local terms energy: -730.366531 where: bonds (distance) C4'-P energy: -120.126 bonds (distance) P-C4' energy: -116.559 flat angles C4'-P-C4' energy: -156.350 flat angles P-C4'-P energy: -99.190 tors. eta vs tors. theta energy: -238.142 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -2484.228567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.228567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.390548 (E_RNA) where: Base-Base interactions energy: -1752.618 where: short stacking energy: -725.322 Base-Backbone interact. energy: -2.137 local terms energy: -734.635550 where: bonds (distance) C4'-P energy: -119.118 bonds (distance) P-C4' energy: -132.645 flat angles C4'-P-C4' energy: -154.241 flat angles P-C4'-P energy: -122.880 tors. eta vs tors. theta energy: -205.751 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -2473.074755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.074755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.993369 (E_RNA) where: Base-Base interactions energy: -1759.228 where: short stacking energy: -744.158 Base-Backbone interact. energy: 0.321 local terms energy: -719.086495 where: bonds (distance) C4'-P energy: -146.490 bonds (distance) P-C4' energy: -108.797 flat angles C4'-P-C4' energy: -154.836 flat angles P-C4'-P energy: -100.275 tors. eta vs tors. theta energy: -208.689 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -2432.227269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.227269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.960960 (E_RNA) where: Base-Base interactions energy: -1759.352 where: short stacking energy: -708.068 Base-Backbone interact. energy: -2.871 local terms energy: -674.737270 where: bonds (distance) C4'-P energy: -124.913 bonds (distance) P-C4' energy: -114.172 flat angles C4'-P-C4' energy: -137.542 flat angles P-C4'-P energy: -92.194 tors. eta vs tors. theta energy: -205.916 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -2348.701313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.701313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.543391 (E_RNA) where: Base-Base interactions energy: -1659.464 where: short stacking energy: -685.205 Base-Backbone interact. energy: -1.611 local terms energy: -690.469274 where: bonds (distance) C4'-P energy: -118.145 bonds (distance) P-C4' energy: -133.488 flat angles C4'-P-C4' energy: -144.053 flat angles P-C4'-P energy: -99.477 tors. eta vs tors. theta energy: -195.307 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -2179.463119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.463119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.008055 (E_RNA) where: Base-Base interactions energy: -1581.996 where: short stacking energy: -633.925 Base-Backbone interact. energy: -0.251 local terms energy: -605.761841 where: bonds (distance) C4'-P energy: -110.524 bonds (distance) P-C4' energy: -116.971 flat angles C4'-P-C4' energy: -122.123 flat angles P-C4'-P energy: -84.601 tors. eta vs tors. theta energy: -171.543 Dist. restrs. and SS energy: 8.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -2046.569057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.569057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.074391 (E_RNA) where: Base-Base interactions energy: -1456.435 where: short stacking energy: -577.515 Base-Backbone interact. energy: -0.391 local terms energy: -600.248418 where: bonds (distance) C4'-P energy: -106.917 bonds (distance) P-C4' energy: -113.717 flat angles C4'-P-C4' energy: -128.648 flat angles P-C4'-P energy: -92.709 tors. eta vs tors. theta energy: -158.258 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: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2793.091418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.091418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.322157 (E_RNA) where: Base-Base interactions energy: -1991.666 where: short stacking energy: -854.560 Base-Backbone interact. energy: -5.340 local terms energy: -799.316542 where: bonds (distance) C4'-P energy: -143.486 bonds (distance) P-C4' energy: -119.885 flat angles C4'-P-C4' energy: -165.527 flat angles P-C4'-P energy: -116.271 tors. eta vs tors. theta energy: -254.148 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2701.301452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.301452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.891817 (E_RNA) where: Base-Base interactions energy: -1909.052 where: short stacking energy: -774.814 Base-Backbone interact. energy: -3.867 local terms energy: -790.972497 where: bonds (distance) C4'-P energy: -140.408 bonds (distance) P-C4' energy: -140.376 flat angles C4'-P-C4' energy: -163.730 flat angles P-C4'-P energy: -106.322 tors. eta vs tors. theta energy: -240.136 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2669.325739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.325739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.686093 (E_RNA) where: Base-Base interactions energy: -1911.787 where: short stacking energy: -793.692 Base-Backbone interact. energy: 0.946 local terms energy: -768.844618 where: bonds (distance) C4'-P energy: -133.264 bonds (distance) P-C4' energy: -127.237 flat angles C4'-P-C4' energy: -166.063 flat angles P-C4'-P energy: -101.966 tors. eta vs tors. theta energy: -240.314 Dist. restrs. and SS energy: 10.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2637.183875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.183875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.274291 (E_RNA) where: Base-Base interactions energy: -1863.636 where: short stacking energy: -771.490 Base-Backbone interact. energy: 0.176 local terms energy: -778.813828 where: bonds (distance) C4'-P energy: -132.614 bonds (distance) P-C4' energy: -137.829 flat angles C4'-P-C4' energy: -178.666 flat angles P-C4'-P energy: -98.163 tors. eta vs tors. theta energy: -231.542 Dist. restrs. and SS energy: 5.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -2486.980692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.980692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.444049 (E_RNA) where: Base-Base interactions energy: -1770.650 where: short stacking energy: -732.792 Base-Backbone interact. energy: -2.760 local terms energy: -717.034582 where: bonds (distance) C4'-P energy: -113.753 bonds (distance) P-C4' energy: -128.191 flat angles C4'-P-C4' energy: -151.551 flat angles P-C4'-P energy: -107.675 tors. eta vs tors. theta energy: -215.864 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -2435.848914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.848914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.086881 (E_RNA) where: Base-Base interactions energy: -1745.958 where: short stacking energy: -725.900 Base-Backbone interact. energy: 3.630 local terms energy: -698.759554 where: bonds (distance) C4'-P energy: -113.727 bonds (distance) P-C4' energy: -128.178 flat angles C4'-P-C4' energy: -151.301 flat angles P-C4'-P energy: -95.471 tors. eta vs tors. theta energy: -210.082 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -2449.151561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.151561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.618066 (E_RNA) where: Base-Base interactions energy: -1761.601 where: short stacking energy: -728.484 Base-Backbone interact. energy: 2.432 local terms energy: -694.449942 where: bonds (distance) C4'-P energy: -114.044 bonds (distance) P-C4' energy: -128.461 flat angles C4'-P-C4' energy: -141.733 flat angles P-C4'-P energy: -106.856 tors. eta vs tors. theta energy: -203.356 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -2326.410331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.410331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.387504 (E_RNA) where: Base-Base interactions energy: -1663.758 where: short stacking energy: -705.050 Base-Backbone interact. energy: -2.628 local terms energy: -663.001807 where: bonds (distance) C4'-P energy: -118.196 bonds (distance) P-C4' energy: -118.935 flat angles C4'-P-C4' energy: -139.767 flat angles P-C4'-P energy: -81.488 tors. eta vs tors. theta energy: -204.617 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -2219.715435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.715435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.744922 (E_RNA) where: Base-Base interactions energy: -1601.900 where: short stacking energy: -652.523 Base-Backbone interact. energy: 0.982 local terms energy: -627.827517 where: bonds (distance) C4'-P energy: -116.295 bonds (distance) P-C4' energy: -111.995 flat angles C4'-P-C4' energy: -140.742 flat angles P-C4'-P energy: -74.072 tors. eta vs tors. theta energy: -184.724 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -2078.905290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.905290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.207190 (E_RNA) where: Base-Base interactions energy: -1523.425 where: short stacking energy: -610.712 Base-Backbone interact. energy: -0.447 local terms energy: -567.335057 where: bonds (distance) C4'-P energy: -87.323 bonds (distance) P-C4' energy: -95.841 flat angles C4'-P-C4' energy: -136.268 flat angles P-C4'-P energy: -69.317 tors. eta vs tors. theta energy: -178.585 Dist. restrs. and SS energy: 12.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2773.022341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.022341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.463438 (E_RNA) where: Base-Base interactions energy: -1951.048 where: short stacking energy: -822.977 Base-Backbone interact. energy: 1.546 local terms energy: -825.961511 where: bonds (distance) C4'-P energy: -144.532 bonds (distance) P-C4' energy: -150.935 flat angles C4'-P-C4' energy: -169.214 flat angles P-C4'-P energy: -117.420 tors. eta vs tors. theta energy: -243.860 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2714.370127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.370127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.663936 (E_RNA) where: Base-Base interactions energy: -1917.189 where: short stacking energy: -791.156 Base-Backbone interact. energy: -4.111 local terms energy: -797.363516 where: bonds (distance) C4'-P energy: -136.430 bonds (distance) P-C4' energy: -140.410 flat angles C4'-P-C4' energy: -160.313 flat angles P-C4'-P energy: -117.888 tors. eta vs tors. theta energy: -242.323 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2644.166338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.166338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.685050 (E_RNA) where: Base-Base interactions energy: -1900.647 where: short stacking energy: -785.349 Base-Backbone interact. energy: 0.109 local terms energy: -754.147499 where: bonds (distance) C4'-P energy: -135.790 bonds (distance) P-C4' energy: -132.216 flat angles C4'-P-C4' energy: -156.632 flat angles P-C4'-P energy: -100.168 tors. eta vs tors. theta energy: -229.343 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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2618.838090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.838090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.761650 (E_RNA) where: Base-Base interactions energy: -1867.903 where: short stacking energy: -799.340 Base-Backbone interact. energy: -0.986 local terms energy: -753.873161 where: bonds (distance) C4'-P energy: -131.113 bonds (distance) P-C4' energy: -119.781 flat angles C4'-P-C4' energy: -160.931 flat angles P-C4'-P energy: -109.025 tors. eta vs tors. theta energy: -233.023 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -2523.850288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.850288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.898655 (E_RNA) where: Base-Base interactions energy: -1808.791 where: short stacking energy: -736.794 Base-Backbone interact. energy: -2.355 local terms energy: -717.753255 where: bonds (distance) C4'-P energy: -113.338 bonds (distance) P-C4' energy: -125.211 flat angles C4'-P-C4' energy: -152.922 flat angles P-C4'-P energy: -105.296 tors. eta vs tors. theta energy: -220.987 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -2436.795506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.795506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.403934 (E_RNA) where: Base-Base interactions energy: -1781.569 where: short stacking energy: -738.296 Base-Backbone interact. energy: -0.850 local terms energy: -658.984567 where: bonds (distance) C4'-P energy: -103.462 bonds (distance) P-C4' energy: -117.885 flat angles C4'-P-C4' energy: -148.277 flat angles P-C4'-P energy: -77.731 tors. eta vs tors. theta energy: -211.629 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -2405.346304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.346304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.728927 (E_RNA) where: Base-Base interactions energy: -1745.373 where: short stacking energy: -709.955 Base-Backbone interact. energy: -2.219 local terms energy: -662.136755 where: bonds (distance) C4'-P energy: -101.838 bonds (distance) P-C4' energy: -121.969 flat angles C4'-P-C4' energy: -143.229 flat angles P-C4'-P energy: -86.140 tors. eta vs tors. theta energy: -208.960 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -2358.861227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.861227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.568776 (E_RNA) where: Base-Base interactions energy: -1674.075 where: short stacking energy: -666.126 Base-Backbone interact. energy: -3.041 local terms energy: -686.452757 where: bonds (distance) C4'-P energy: -106.567 bonds (distance) P-C4' energy: -130.863 flat angles C4'-P-C4' energy: -148.468 flat angles P-C4'-P energy: -101.186 tors. eta vs tors. theta energy: -199.368 Dist. restrs. and SS energy: 4.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -2164.703001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.703001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.479616 (E_RNA) where: Base-Base interactions energy: -1537.524 where: short stacking energy: -646.542 Base-Backbone interact. energy: -1.758 local terms energy: -634.197111 where: bonds (distance) C4'-P energy: -100.876 bonds (distance) P-C4' energy: -134.662 flat angles C4'-P-C4' energy: -125.960 flat angles P-C4'-P energy: -79.556 tors. eta vs tors. theta energy: -193.143 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -2116.580886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.580886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.544098 (E_RNA) where: Base-Base interactions energy: -1517.052 where: short stacking energy: -635.854 Base-Backbone interact. energy: -0.820 local terms energy: -615.671741 where: bonds (distance) C4'-P energy: -129.724 bonds (distance) P-C4' energy: -91.618 flat angles C4'-P-C4' energy: -135.877 flat angles P-C4'-P energy: -82.630 tors. eta vs tors. theta energy: -175.823 Dist. restrs. and SS energy: 16.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2781.919878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.919878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.029475 (E_RNA) where: Base-Base interactions energy: -1968.424 where: short stacking energy: -835.478 Base-Backbone interact. energy: -3.234 local terms energy: -813.371429 where: bonds (distance) C4'-P energy: -138.985 bonds (distance) P-C4' energy: -147.283 flat angles C4'-P-C4' energy: -158.404 flat angles P-C4'-P energy: -114.408 tors. eta vs tors. theta energy: -254.292 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2748.925309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.925309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.429947 (E_RNA) where: Base-Base interactions energy: -1964.147 where: short stacking energy: -811.166 Base-Backbone interact. energy: -1.537 local terms energy: -785.745981 where: bonds (distance) C4'-P energy: -132.291 bonds (distance) P-C4' energy: -133.743 flat angles C4'-P-C4' energy: -168.141 flat angles P-C4'-P energy: -111.963 tors. eta vs tors. theta energy: -239.608 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2635.333080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.333080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.049368 (E_RNA) where: Base-Base interactions energy: -1878.434 where: short stacking energy: -795.078 Base-Backbone interact. energy: 0.495 local terms energy: -767.109921 where: bonds (distance) C4'-P energy: -138.178 bonds (distance) P-C4' energy: -128.985 flat angles C4'-P-C4' energy: -161.782 flat angles P-C4'-P energy: -106.827 tors. eta vs tors. theta energy: -231.338 Dist. restrs. and SS energy: 9.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2604.635461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.635461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.280740 (E_RNA) where: Base-Base interactions energy: -1856.539 where: short stacking energy: -758.737 Base-Backbone interact. energy: -1.005 local terms energy: -749.736688 where: bonds (distance) C4'-P energy: -123.125 bonds (distance) P-C4' energy: -137.266 flat angles C4'-P-C4' energy: -156.540 flat angles P-C4'-P energy: -107.867 tors. eta vs tors. theta energy: -224.938 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -2594.778258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.778258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.347370 (E_RNA) where: Base-Base interactions energy: -1847.346 where: short stacking energy: -771.624 Base-Backbone interact. energy: 0.207 local terms energy: -751.207990 where: bonds (distance) C4'-P energy: -136.692 bonds (distance) P-C4' energy: -108.394 flat angles C4'-P-C4' energy: -167.606 flat angles P-C4'-P energy: -104.322 tors. eta vs tors. theta energy: -234.194 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -2431.822457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.822457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.804385 (E_RNA) where: Base-Base interactions energy: -1735.822 where: short stacking energy: -722.558 Base-Backbone interact. energy: -2.226 local terms energy: -700.756532 where: bonds (distance) C4'-P energy: -118.942 bonds (distance) P-C4' energy: -116.214 flat angles C4'-P-C4' energy: -160.563 flat angles P-C4'-P energy: -88.843 tors. eta vs tors. theta energy: -216.194 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -2394.610708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.610708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.646878 (E_RNA) where: Base-Base interactions energy: -1733.128 where: short stacking energy: -701.559 Base-Backbone interact. energy: -1.667 local terms energy: -664.851490 where: bonds (distance) C4'-P energy: -108.072 bonds (distance) P-C4' energy: -111.478 flat angles C4'-P-C4' energy: -138.758 flat angles P-C4'-P energy: -105.137 tors. eta vs tors. theta energy: -201.405 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -2311.603520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.603520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.111633 (E_RNA) where: Base-Base interactions energy: -1641.841 where: short stacking energy: -678.653 Base-Backbone interact. energy: -0.775 local terms energy: -673.495900 where: bonds (distance) C4'-P energy: -121.722 bonds (distance) P-C4' energy: -107.413 flat angles C4'-P-C4' energy: -158.400 flat angles P-C4'-P energy: -100.899 tors. eta vs tors. theta energy: -185.062 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -2168.904001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.904001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.321018 (E_RNA) where: Base-Base interactions energy: -1558.759 where: short stacking energy: -644.715 Base-Backbone interact. energy: -3.010 local terms energy: -611.552015 where: bonds (distance) C4'-P energy: -114.801 bonds (distance) P-C4' energy: -112.205 flat angles C4'-P-C4' energy: -135.930 flat angles P-C4'-P energy: -61.149 tors. eta vs tors. theta energy: -187.467 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -2095.776721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.776721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.120696 (E_RNA) where: Base-Base interactions energy: -1520.739 where: short stacking energy: -599.005 Base-Backbone interact. energy: 2.396 local terms energy: -594.777704 where: bonds (distance) C4'-P energy: -95.826 bonds (distance) P-C4' energy: -114.897 flat angles C4'-P-C4' energy: -127.553 flat angles P-C4'-P energy: -88.711 tors. eta vs tors. theta energy: -167.791 Dist. restrs. and SS energy: 17.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2813.635321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.635321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.915494 (E_RNA) where: Base-Base interactions energy: -1995.996 where: short stacking energy: -843.984 Base-Backbone interact. energy: -1.269 local terms energy: -819.649891 where: bonds (distance) C4'-P energy: -152.359 bonds (distance) P-C4' energy: -138.290 flat angles C4'-P-C4' energy: -171.077 flat angles P-C4'-P energy: -105.869 tors. eta vs tors. theta energy: -252.055 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2720.281726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.281726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.696919 (E_RNA) where: Base-Base interactions energy: -1928.908 where: short stacking energy: -808.513 Base-Backbone interact. energy: -1.052 local terms energy: -792.737554 where: bonds (distance) C4'-P energy: -144.699 bonds (distance) P-C4' energy: -139.447 flat angles C4'-P-C4' energy: -158.092 flat angles P-C4'-P energy: -113.304 tors. eta vs tors. theta energy: -237.195 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2661.269562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.269562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.239117 (E_RNA) where: Base-Base interactions energy: -1895.343 where: short stacking energy: -782.448 Base-Backbone interact. energy: -0.958 local terms energy: -773.938113 where: bonds (distance) C4'-P energy: -143.471 bonds (distance) P-C4' energy: -136.503 flat angles C4'-P-C4' energy: -161.971 flat angles P-C4'-P energy: -104.158 tors. eta vs tors. theta energy: -227.836 Dist. restrs. and SS energy: 8.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2621.387893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.387893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.935619 (E_RNA) where: Base-Base interactions energy: -1890.627 where: short stacking energy: -783.715 Base-Backbone interact. energy: -3.584 local terms energy: -731.724762 where: bonds (distance) C4'-P energy: -138.553 bonds (distance) P-C4' energy: -117.572 flat angles C4'-P-C4' energy: -158.653 flat angles P-C4'-P energy: -92.222 tors. eta vs tors. theta energy: -224.724 Dist. restrs. and SS energy: 4.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2568.912308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.912308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.909651 (E_RNA) where: Base-Base interactions energy: -1842.484 where: short stacking energy: -786.312 Base-Backbone interact. energy: 0.711 local terms energy: -730.136976 where: bonds (distance) C4'-P energy: -112.684 bonds (distance) P-C4' energy: -131.812 flat angles C4'-P-C4' energy: -151.827 flat angles P-C4'-P energy: -104.712 tors. eta vs tors. theta energy: -229.103 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -2524.919072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.919072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.368979 (E_RNA) where: Base-Base interactions energy: -1794.749 where: short stacking energy: -728.638 Base-Backbone interact. energy: -2.847 local terms energy: -732.773507 where: bonds (distance) C4'-P energy: -130.949 bonds (distance) P-C4' energy: -134.929 flat angles C4'-P-C4' energy: -149.026 flat angles P-C4'-P energy: -97.962 tors. eta vs tors. theta energy: -219.908 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: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -2359.209402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.209402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.068951 (E_RNA) where: Base-Base interactions energy: -1710.367 where: short stacking energy: -721.027 Base-Backbone interact. energy: 1.108 local terms energy: -656.809946 where: bonds (distance) C4'-P energy: -94.843 bonds (distance) P-C4' energy: -115.535 flat angles C4'-P-C4' energy: -141.437 flat angles P-C4'-P energy: -95.619 tors. eta vs tors. theta energy: -209.375 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -2319.548037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.548037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.674588 (E_RNA) where: Base-Base interactions energy: -1666.319 where: short stacking energy: -699.790 Base-Backbone interact. energy: -1.406 local terms energy: -656.949510 where: bonds (distance) C4'-P energy: -115.183 bonds (distance) P-C4' energy: -104.530 flat angles C4'-P-C4' energy: -155.872 flat angles P-C4'-P energy: -81.883 tors. eta vs tors. theta energy: -199.482 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -2177.076765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.076765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.587859 (E_RNA) where: Base-Base interactions energy: -1569.254 where: short stacking energy: -642.190 Base-Backbone interact. energy: -3.427 local terms energy: -611.907302 where: bonds (distance) C4'-P energy: -94.364 bonds (distance) P-C4' energy: -122.073 flat angles C4'-P-C4' energy: -141.748 flat angles P-C4'-P energy: -70.598 tors. eta vs tors. theta energy: -183.125 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -2126.729474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.729474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.719933 (E_RNA) where: Base-Base interactions energy: -1505.650 where: short stacking energy: -650.284 Base-Backbone interact. energy: -0.750 local terms energy: -634.319530 where: bonds (distance) C4'-P energy: -105.648 bonds (distance) P-C4' energy: -119.635 flat angles C4'-P-C4' energy: -142.318 flat angles P-C4'-P energy: -82.038 tors. eta vs tors. theta energy: -184.681 Dist. restrs. and SS energy: 13.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2807.717726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.717726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.417693 (E_RNA) where: Base-Base interactions energy: -2012.487 where: short stacking energy: -836.791 Base-Backbone interact. energy: -2.069 local terms energy: -795.862013 where: bonds (distance) C4'-P energy: -128.975 bonds (distance) P-C4' energy: -136.081 flat angles C4'-P-C4' energy: -173.991 flat angles P-C4'-P energy: -111.718 tors. eta vs tors. theta energy: -245.098 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2723.872584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.872584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.466392 (E_RNA) where: Base-Base interactions energy: -1944.710 where: short stacking energy: -824.144 Base-Backbone interact. energy: -2.762 local terms energy: -785.994380 where: bonds (distance) C4'-P energy: -130.595 bonds (distance) P-C4' energy: -144.918 flat angles C4'-P-C4' energy: -160.367 flat angles P-C4'-P energy: -108.762 tors. eta vs tors. theta energy: -241.353 Dist. restrs. and SS energy: 9.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2682.190450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.190450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.692416 (E_RNA) where: Base-Base interactions energy: -1935.047 where: short stacking energy: -799.929 Base-Backbone interact. energy: -3.374 local terms energy: -748.271840 where: bonds (distance) C4'-P energy: -128.783 bonds (distance) P-C4' energy: -126.016 flat angles C4'-P-C4' energy: -164.990 flat angles P-C4'-P energy: -96.275 tors. eta vs tors. theta energy: -232.208 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: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2613.421105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.421105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.614842 (E_RNA) where: Base-Base interactions energy: -1889.372 where: short stacking energy: -795.056 Base-Backbone interact. energy: -0.786 local terms energy: -726.456779 where: bonds (distance) C4'-P energy: -119.883 bonds (distance) P-C4' energy: -124.888 flat angles C4'-P-C4' energy: -158.043 flat angles P-C4'-P energy: -96.471 tors. eta vs tors. theta energy: -227.171 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -2546.674415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.674415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.212793 (E_RNA) where: Base-Base interactions energy: -1799.054 where: short stacking energy: -758.056 Base-Backbone interact. energy: -1.706 local terms energy: -751.453005 where: bonds (distance) C4'-P energy: -136.505 bonds (distance) P-C4' energy: -128.192 flat angles C4'-P-C4' energy: -161.273 flat angles P-C4'-P energy: -106.638 tors. eta vs tors. theta energy: -218.846 Dist. restrs. and SS energy: 5.538 (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: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -2485.123283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.123283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.467617 (E_RNA) where: Base-Base interactions energy: -1763.960 where: short stacking energy: -738.097 Base-Backbone interact. energy: -3.147 local terms energy: -720.361017 where: bonds (distance) C4'-P energy: -127.839 bonds (distance) P-C4' energy: -137.382 flat angles C4'-P-C4' energy: -157.430 flat angles P-C4'-P energy: -84.437 tors. eta vs tors. theta energy: -213.273 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -2363.432832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.432832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.870026 (E_RNA) where: Base-Base interactions energy: -1687.849 where: short stacking energy: -695.369 Base-Backbone interact. energy: 3.859 local terms energy: -682.879691 where: bonds (distance) C4'-P energy: -121.791 bonds (distance) P-C4' energy: -116.289 flat angles C4'-P-C4' energy: -147.847 flat angles P-C4'-P energy: -97.965 tors. eta vs tors. theta energy: -198.988 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: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -2335.945299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.945299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.036569 (E_RNA) where: Base-Base interactions energy: -1714.096 where: short stacking energy: -695.746 Base-Backbone interact. energy: -1.287 local terms energy: -623.653368 where: bonds (distance) C4'-P energy: -95.149 bonds (distance) P-C4' energy: -115.438 flat angles C4'-P-C4' energy: -131.122 flat angles P-C4'-P energy: -82.047 tors. eta vs tors. theta energy: -199.898 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -2196.331418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.331418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.760619 (E_RNA) where: Base-Base interactions energy: -1595.537 where: short stacking energy: -658.409 Base-Backbone interact. energy: 2.742 local terms energy: -613.966017 where: bonds (distance) C4'-P energy: -98.138 bonds (distance) P-C4' energy: -104.793 flat angles C4'-P-C4' energy: -138.505 flat angles P-C4'-P energy: -91.232 tors. eta vs tors. theta energy: -181.298 Dist. restrs. and SS energy: 10.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -2129.618741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.618741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.594300 (E_RNA) where: Base-Base interactions energy: -1526.114 where: short stacking energy: -649.481 Base-Backbone interact. energy: -0.377 local terms energy: -620.102760 where: bonds (distance) C4'-P energy: -114.451 bonds (distance) P-C4' energy: -109.019 flat angles C4'-P-C4' energy: -135.505 flat angles P-C4'-P energy: -77.465 tors. eta vs tors. theta energy: -183.663 Dist. restrs. and SS energy: 16.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2787.728066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.728066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.742706 (E_RNA) where: Base-Base interactions energy: -1976.922 where: short stacking energy: -830.770 Base-Backbone interact. energy: 1.592 local terms energy: -816.412564 where: bonds (distance) C4'-P energy: -131.650 bonds (distance) P-C4' energy: -144.120 flat angles C4'-P-C4' energy: -171.441 flat angles P-C4'-P energy: -119.746 tors. eta vs tors. theta energy: -249.456 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2734.020356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.020356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.921762 (E_RNA) where: Base-Base interactions energy: -1935.140 where: short stacking energy: -843.000 Base-Backbone interact. energy: -1.534 local terms energy: -806.247885 where: bonds (distance) C4'-P energy: -146.947 bonds (distance) P-C4' energy: -148.889 flat angles C4'-P-C4' energy: -168.224 flat angles P-C4'-P energy: -100.451 tors. eta vs tors. theta energy: -241.737 Dist. restrs. and SS energy: 8.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2663.993815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.993815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.880044 (E_RNA) where: Base-Base interactions energy: -1914.024 where: short stacking energy: -800.458 Base-Backbone interact. energy: -3.428 local terms energy: -751.427946 where: bonds (distance) C4'-P energy: -122.321 bonds (distance) P-C4' energy: -129.641 flat angles C4'-P-C4' energy: -151.188 flat angles P-C4'-P energy: -100.061 tors. eta vs tors. theta energy: -248.218 Dist. restrs. and SS energy: 4.886 (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: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2603.583895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.583895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.433507 (E_RNA) where: Base-Base interactions energy: -1850.352 where: short stacking energy: -763.994 Base-Backbone interact. energy: -0.964 local terms energy: -759.116815 where: bonds (distance) C4'-P energy: -126.750 bonds (distance) P-C4' energy: -137.176 flat angles C4'-P-C4' energy: -150.020 flat angles P-C4'-P energy: -113.479 tors. eta vs tors. theta energy: -231.691 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: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -2547.150805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.150805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.082658 (E_RNA) where: Base-Base interactions energy: -1828.921 where: short stacking energy: -750.378 Base-Backbone interact. energy: -0.635 local terms energy: -721.526551 where: bonds (distance) C4'-P energy: -142.760 bonds (distance) P-C4' energy: -102.224 flat angles C4'-P-C4' energy: -162.327 flat angles P-C4'-P energy: -85.511 tors. eta vs tors. theta energy: -228.705 Dist. restrs. and SS energy: 3.932 (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: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -2437.662315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.662315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.936282 (E_RNA) where: Base-Base interactions energy: -1760.779 where: short stacking energy: -741.116 Base-Backbone interact. energy: -1.295 local terms energy: -679.862340 where: bonds (distance) C4'-P energy: -104.009 bonds (distance) P-C4' energy: -125.261 flat angles C4'-P-C4' energy: -149.338 flat angles P-C4'-P energy: -96.459 tors. eta vs tors. theta energy: -204.795 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -2418.250364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.250364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.345761 (E_RNA) where: Base-Base interactions energy: -1732.544 where: short stacking energy: -723.133 Base-Backbone interact. energy: 0.160 local terms energy: -690.962174 where: bonds (distance) C4'-P energy: -120.767 bonds (distance) P-C4' energy: -117.619 flat angles C4'-P-C4' energy: -141.883 flat angles P-C4'-P energy: -100.478 tors. eta vs tors. theta energy: -210.214 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -2338.123155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.123155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.017459 (E_RNA) where: Base-Base interactions energy: -1692.486 where: short stacking energy: -701.897 Base-Backbone interact. energy: 0.479 local terms energy: -651.011081 where: bonds (distance) C4'-P energy: -111.387 bonds (distance) P-C4' energy: -117.227 flat angles C4'-P-C4' energy: -139.881 flat angles P-C4'-P energy: -87.566 tors. eta vs tors. theta energy: -194.949 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -2164.314154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.314154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.177250 (E_RNA) where: Base-Base interactions energy: -1539.111 where: short stacking energy: -641.856 Base-Backbone interact. energy: 4.177 local terms energy: -635.243719 where: bonds (distance) C4'-P energy: -101.703 bonds (distance) P-C4' energy: -117.546 flat angles C4'-P-C4' energy: -146.694 flat angles P-C4'-P energy: -90.021 tors. eta vs tors. theta energy: -179.279 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -2136.611142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.611142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.584811 (E_RNA) where: Base-Base interactions energy: -1579.696 where: short stacking energy: -649.192 Base-Backbone interact. energy: -0.953 local terms energy: -568.935346 where: bonds (distance) C4'-P energy: -107.263 bonds (distance) P-C4' energy: -76.565 flat angles C4'-P-C4' energy: -133.089 flat angles P-C4'-P energy: -62.923 tors. eta vs tors. theta energy: -189.095 Dist. restrs. and SS energy: 12.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2799.726453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.726453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.804382 (E_RNA) where: Base-Base interactions energy: -1976.716 where: short stacking energy: -836.155 Base-Backbone interact. energy: -0.315 local terms energy: -825.773509 where: bonds (distance) C4'-P energy: -150.827 bonds (distance) P-C4' energy: -140.833 flat angles C4'-P-C4' energy: -165.313 flat angles P-C4'-P energy: -114.215 tors. eta vs tors. theta energy: -254.586 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2733.873164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.873164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.586384 (E_RNA) where: Base-Base interactions energy: -1948.789 where: short stacking energy: -812.738 Base-Backbone interact. energy: 1.100 local terms energy: -794.897986 where: bonds (distance) C4'-P energy: -137.421 bonds (distance) P-C4' energy: -146.117 flat angles C4'-P-C4' energy: -155.115 flat angles P-C4'-P energy: -109.353 tors. eta vs tors. theta energy: -246.892 Dist. restrs. and SS energy: 8.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2653.822097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.822097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.723225 (E_RNA) where: Base-Base interactions energy: -1902.382 where: short stacking energy: -785.178 Base-Backbone interact. energy: -3.480 local terms energy: -750.861464 where: bonds (distance) C4'-P energy: -119.094 bonds (distance) P-C4' energy: -146.009 flat angles C4'-P-C4' energy: -154.701 flat angles P-C4'-P energy: -98.593 tors. eta vs tors. theta energy: -232.463 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2628.291521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.291521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.663101 (E_RNA) where: Base-Base interactions energy: -1872.847 where: short stacking energy: -784.059 Base-Backbone interact. energy: -1.695 local terms energy: -757.120680 where: bonds (distance) C4'-P energy: -125.390 bonds (distance) P-C4' energy: -130.406 flat angles C4'-P-C4' energy: -158.273 flat angles P-C4'-P energy: -107.050 tors. eta vs tors. theta energy: -236.001 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -2589.073771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.073771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.002342 (E_RNA) where: Base-Base interactions energy: -1834.300 where: short stacking energy: -771.603 Base-Backbone interact. energy: -0.872 local terms energy: -759.830738 where: bonds (distance) C4'-P energy: -129.002 bonds (distance) P-C4' energy: -135.056 flat angles C4'-P-C4' energy: -166.150 flat angles P-C4'-P energy: -101.390 tors. eta vs tors. theta energy: -228.232 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -2462.565940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.565940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.692539 (E_RNA) where: Base-Base interactions energy: -1774.519 where: short stacking energy: -753.598 Base-Backbone interact. energy: -0.262 local terms energy: -694.911879 where: bonds (distance) C4'-P energy: -112.541 bonds (distance) P-C4' energy: -121.487 flat angles C4'-P-C4' energy: -146.990 flat angles P-C4'-P energy: -103.655 tors. eta vs tors. theta energy: -210.239 Dist. restrs. and SS energy: 7.127 (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: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -2412.942393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.942393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.684400 (E_RNA) where: Base-Base interactions energy: -1735.634 where: short stacking energy: -726.304 Base-Backbone interact. energy: 0.598 local terms energy: -681.648777 where: bonds (distance) C4'-P energy: -110.521 bonds (distance) P-C4' energy: -130.178 flat angles C4'-P-C4' energy: -145.156 flat angles P-C4'-P energy: -89.553 tors. eta vs tors. theta energy: -206.240 Dist. restrs. and SS energy: 3.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -2308.847030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.847030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.878209 (E_RNA) where: Base-Base interactions energy: -1673.390 where: short stacking energy: -688.394 Base-Backbone interact. energy: -0.671 local terms energy: -638.817893 where: bonds (distance) C4'-P energy: -109.311 bonds (distance) P-C4' energy: -99.689 flat angles C4'-P-C4' energy: -137.972 flat angles P-C4'-P energy: -98.758 tors. eta vs tors. theta energy: -193.088 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -2196.602433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.602433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.144475 (E_RNA) where: Base-Base interactions energy: -1575.047 where: short stacking energy: -631.686 Base-Backbone interact. energy: 0.566 local terms energy: -631.663472 where: bonds (distance) C4'-P energy: -86.715 bonds (distance) P-C4' energy: -116.913 flat angles C4'-P-C4' energy: -151.886 flat angles P-C4'-P energy: -88.003 tors. eta vs tors. theta energy: -188.146 Dist. restrs. and SS energy: 9.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -2166.145927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.145927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.080884 (E_RNA) where: Base-Base interactions energy: -1605.051 where: short stacking energy: -630.659 Base-Backbone interact. energy: -1.723 local terms energy: -565.307224 where: bonds (distance) C4'-P energy: -107.172 bonds (distance) P-C4' energy: -100.013 flat angles C4'-P-C4' energy: -125.238 flat angles P-C4'-P energy: -59.985 tors. eta vs tors. theta energy: -172.899 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: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2799.818984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.818984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.970446 (E_RNA) where: Base-Base interactions energy: -2005.509 where: short stacking energy: -834.248 Base-Backbone interact. energy: -2.661 local terms energy: -794.800224 where: bonds (distance) C4'-P energy: -127.343 bonds (distance) P-C4' energy: -138.338 flat angles C4'-P-C4' energy: -159.810 flat angles P-C4'-P energy: -117.687 tors. eta vs tors. theta energy: -251.622 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2743.868727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.868727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.436918 (E_RNA) where: Base-Base interactions energy: -1955.142 where: short stacking energy: -833.006 Base-Backbone interact. energy: -2.597 local terms energy: -795.697879 where: bonds (distance) C4'-P energy: -129.825 bonds (distance) P-C4' energy: -147.159 flat angles C4'-P-C4' energy: -166.316 flat angles P-C4'-P energy: -107.873 tors. eta vs tors. theta energy: -244.525 Dist. restrs. and SS energy: 9.568 (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: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2681.094903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.094903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.497971 (E_RNA) where: Base-Base interactions energy: -1928.047 where: short stacking energy: -799.220 Base-Backbone interact. energy: -3.509 local terms energy: -752.942613 where: bonds (distance) C4'-P energy: -135.783 bonds (distance) P-C4' energy: -123.742 flat angles C4'-P-C4' energy: -151.571 flat angles P-C4'-P energy: -105.181 tors. eta vs tors. theta energy: -236.665 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2624.825193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.825193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.655598 (E_RNA) where: Base-Base interactions energy: -1883.963 where: short stacking energy: -785.198 Base-Backbone interact. energy: -2.174 local terms energy: -743.518714 where: bonds (distance) C4'-P energy: -118.885 bonds (distance) P-C4' energy: -124.302 flat angles C4'-P-C4' energy: -163.927 flat angles P-C4'-P energy: -104.756 tors. eta vs tors. theta energy: -231.648 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -2532.079393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.079393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.032769 (E_RNA) where: Base-Base interactions energy: -1814.915 where: short stacking energy: -762.401 Base-Backbone interact. energy: -0.767 local terms energy: -723.351154 where: bonds (distance) C4'-P energy: -123.030 bonds (distance) P-C4' energy: -131.344 flat angles C4'-P-C4' energy: -135.850 flat angles P-C4'-P energy: -104.700 tors. eta vs tors. theta energy: -228.427 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -2428.854055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.854055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.836233 (E_RNA) where: Base-Base interactions energy: -1742.410 where: short stacking energy: -716.643 Base-Backbone interact. energy: -1.656 local terms energy: -690.770191 where: bonds (distance) C4'-P energy: -117.959 bonds (distance) P-C4' energy: -124.108 flat angles C4'-P-C4' energy: -155.059 flat angles P-C4'-P energy: -90.128 tors. eta vs tors. theta energy: -203.517 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -2423.833375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.833375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.011990 (E_RNA) where: Base-Base interactions energy: -1742.308 where: short stacking energy: -711.079 Base-Backbone interact. energy: -1.873 local terms energy: -684.831127 where: bonds (distance) C4'-P energy: -111.746 bonds (distance) P-C4' energy: -143.011 flat angles C4'-P-C4' energy: -128.200 flat angles P-C4'-P energy: -92.843 tors. eta vs tors. theta energy: -209.031 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -2294.522088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.522088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.249331 (E_RNA) where: Base-Base interactions energy: -1650.361 where: short stacking energy: -689.174 Base-Backbone interact. energy: -0.308 local terms energy: -649.580410 where: bonds (distance) C4'-P energy: -120.392 bonds (distance) P-C4' energy: -122.420 flat angles C4'-P-C4' energy: -138.716 flat angles P-C4'-P energy: -88.822 tors. eta vs tors. theta energy: -179.231 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: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -2223.807926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.807926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.967760 (E_RNA) where: Base-Base interactions energy: -1583.717 where: short stacking energy: -654.960 Base-Backbone interact. energy: -1.043 local terms energy: -654.207173 where: bonds (distance) C4'-P energy: -98.823 bonds (distance) P-C4' energy: -118.595 flat angles C4'-P-C4' energy: -142.642 flat angles P-C4'-P energy: -86.623 tors. eta vs tors. theta energy: -207.523 Dist. restrs. and SS energy: 15.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -2116.507284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.507284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.646005 (E_RNA) where: Base-Base interactions energy: -1542.467 where: short stacking energy: -644.807 Base-Backbone interact. energy: 1.310 local terms energy: -588.489622 where: bonds (distance) C4'-P energy: -83.647 bonds (distance) P-C4' energy: -120.143 flat angles C4'-P-C4' energy: -117.849 flat angles P-C4'-P energy: -75.508 tors. eta vs tors. theta energy: -191.343 Dist. restrs. and SS energy: 13.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2784.598058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.598058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.386214 (E_RNA) where: Base-Base interactions energy: -1973.169 where: short stacking energy: -819.202 Base-Backbone interact. energy: 0.038 local terms energy: -814.255784 where: bonds (distance) C4'-P energy: -141.874 bonds (distance) P-C4' energy: -150.543 flat angles C4'-P-C4' energy: -164.974 flat angles P-C4'-P energy: -115.716 tors. eta vs tors. theta energy: -241.148 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: 453 Temperature: 0.950000 Total energy: -2722.199516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.199516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.047915 (E_RNA) where: Base-Base interactions energy: -1941.765 where: short stacking energy: -838.860 Base-Backbone interact. energy: -1.541 local terms energy: -786.741776 where: bonds (distance) C4'-P energy: -118.809 bonds (distance) P-C4' energy: -141.808 flat angles C4'-P-C4' energy: -163.261 flat angles P-C4'-P energy: -119.557 tors. eta vs tors. theta energy: -243.306 Dist. restrs. and SS energy: 7.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2689.809309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.809309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.455778 (E_RNA) where: Base-Base interactions energy: -1918.431 where: short stacking energy: -792.440 Base-Backbone interact. energy: -2.516 local terms energy: -772.508306 where: bonds (distance) C4'-P energy: -136.337 bonds (distance) P-C4' energy: -144.301 flat angles C4'-P-C4' energy: -153.675 flat angles P-C4'-P energy: -111.917 tors. eta vs tors. theta energy: -226.278 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2575.617040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.617040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.604810 (E_RNA) where: Base-Base interactions energy: -1849.866 where: short stacking energy: -752.628 Base-Backbone interact. energy: -3.728 local terms energy: -726.009939 where: bonds (distance) C4'-P energy: -108.861 bonds (distance) P-C4' energy: -122.039 flat angles C4'-P-C4' energy: -157.413 flat angles P-C4'-P energy: -115.346 tors. eta vs tors. theta energy: -222.351 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -2570.137261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.137261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.302933 (E_RNA) where: Base-Base interactions energy: -1834.551 where: short stacking energy: -757.258 Base-Backbone interact. energy: -0.850 local terms energy: -738.902552 where: bonds (distance) C4'-P energy: -115.232 bonds (distance) P-C4' energy: -130.693 flat angles C4'-P-C4' energy: -159.999 flat angles P-C4'-P energy: -103.303 tors. eta vs tors. theta energy: -229.676 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -2453.749608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.749608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.717306 (E_RNA) where: Base-Base interactions energy: -1795.467 where: short stacking energy: -749.368 Base-Backbone interact. energy: -1.686 local terms energy: -660.564236 where: bonds (distance) C4'-P energy: -98.903 bonds (distance) P-C4' energy: -110.058 flat angles C4'-P-C4' energy: -147.258 flat angles P-C4'-P energy: -96.736 tors. eta vs tors. theta energy: -207.609 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -2433.706732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.706732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.188849 (E_RNA) where: Base-Base interactions energy: -1748.107 where: short stacking energy: -732.876 Base-Backbone interact. energy: -3.306 local terms energy: -686.775864 where: bonds (distance) C4'-P energy: -121.336 bonds (distance) P-C4' energy: -124.332 flat angles C4'-P-C4' energy: -145.100 flat angles P-C4'-P energy: -94.319 tors. eta vs tors. theta energy: -201.689 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -2283.402207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.402207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.940540 (E_RNA) where: Base-Base interactions energy: -1635.078 where: short stacking energy: -661.729 Base-Backbone interact. energy: -3.855 local terms energy: -650.007720 where: bonds (distance) C4'-P energy: -112.106 bonds (distance) P-C4' energy: -126.887 flat angles C4'-P-C4' energy: -133.155 flat angles P-C4'-P energy: -86.602 tors. eta vs tors. theta energy: -191.257 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -2216.890179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.890179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.652755 (E_RNA) where: Base-Base interactions energy: -1584.967 where: short stacking energy: -685.398 Base-Backbone interact. energy: -1.048 local terms energy: -637.638148 where: bonds (distance) C4'-P energy: -98.021 bonds (distance) P-C4' energy: -111.170 flat angles C4'-P-C4' energy: -141.622 flat angles P-C4'-P energy: -90.815 tors. eta vs tors. theta energy: -196.011 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -2152.771300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.771300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.326472 (E_RNA) where: Base-Base interactions energy: -1547.885 where: short stacking energy: -629.246 Base-Backbone interact. energy: -0.228 local terms energy: -614.213505 where: bonds (distance) C4'-P energy: -112.735 bonds (distance) P-C4' energy: -111.292 flat angles C4'-P-C4' energy: -134.959 flat angles P-C4'-P energy: -75.580 tors. eta vs tors. theta energy: -179.647 Dist. restrs. and SS energy: 9.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2773.183217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.183217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.243558 (E_RNA) where: Base-Base interactions energy: -1973.869 where: short stacking energy: -836.375 Base-Backbone interact. energy: -0.908 local terms energy: -802.465846 where: bonds (distance) C4'-P energy: -139.532 bonds (distance) P-C4' energy: -148.566 flat angles C4'-P-C4' energy: -151.937 flat angles P-C4'-P energy: -112.664 tors. eta vs tors. theta energy: -249.767 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2705.734020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.734020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.679122 (E_RNA) where: Base-Base interactions energy: -1953.787 where: short stacking energy: -814.041 Base-Backbone interact. energy: -3.413 local terms energy: -755.479174 where: bonds (distance) C4'-P energy: -124.831 bonds (distance) P-C4' energy: -134.408 flat angles C4'-P-C4' energy: -157.135 flat angles P-C4'-P energy: -99.422 tors. eta vs tors. theta energy: -239.683 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: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2700.124959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.124959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.221653 (E_RNA) where: Base-Base interactions energy: -1942.409 where: short stacking energy: -798.797 Base-Backbone interact. energy: -1.784 local terms energy: -760.029164 where: bonds (distance) C4'-P energy: -117.189 bonds (distance) P-C4' energy: -147.817 flat angles C4'-P-C4' energy: -144.559 flat angles P-C4'-P energy: -113.092 tors. eta vs tors. theta energy: -237.371 Dist. restrs. and SS energy: 4.097 (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: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2610.462455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.462455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.352777 (E_RNA) where: Base-Base interactions energy: -1869.628 where: short stacking energy: -774.069 Base-Backbone interact. energy: -1.702 local terms energy: -745.022616 where: bonds (distance) C4'-P energy: -131.043 bonds (distance) P-C4' energy: -127.344 flat angles C4'-P-C4' energy: -141.394 flat angles P-C4'-P energy: -117.509 tors. eta vs tors. theta energy: -227.734 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2568.427930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.427930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.018101 (E_RNA) where: Base-Base interactions energy: -1846.400 where: short stacking energy: -781.614 Base-Backbone interact. energy: -0.502 local terms energy: -725.115933 where: bonds (distance) C4'-P energy: -134.454 bonds (distance) P-C4' energy: -124.868 flat angles C4'-P-C4' energy: -143.061 flat angles P-C4'-P energy: -89.099 tors. eta vs tors. theta energy: -233.635 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -2447.820806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.820806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.826742 (E_RNA) where: Base-Base interactions energy: -1746.984 where: short stacking energy: -721.184 Base-Backbone interact. energy: -2.259 local terms energy: -702.584392 where: bonds (distance) C4'-P energy: -120.630 bonds (distance) P-C4' energy: -130.484 flat angles C4'-P-C4' energy: -142.917 flat angles P-C4'-P energy: -94.928 tors. eta vs tors. theta energy: -213.626 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -2412.563153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.563153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.529097 (E_RNA) where: Base-Base interactions energy: -1731.174 where: short stacking energy: -716.423 Base-Backbone interact. energy: -2.963 local terms energy: -683.392140 where: bonds (distance) C4'-P energy: -120.015 bonds (distance) P-C4' energy: -120.937 flat angles C4'-P-C4' energy: -144.866 flat angles P-C4'-P energy: -92.505 tors. eta vs tors. theta energy: -205.069 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -2323.414604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.414604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.088704 (E_RNA) where: Base-Base interactions energy: -1685.400 where: short stacking energy: -696.193 Base-Backbone interact. energy: 1.821 local terms energy: -646.509923 where: bonds (distance) C4'-P energy: -102.985 bonds (distance) P-C4' energy: -104.008 flat angles C4'-P-C4' energy: -147.769 flat angles P-C4'-P energy: -96.720 tors. eta vs tors. theta energy: -195.028 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -2247.609044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.609044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.138535 (E_RNA) where: Base-Base interactions energy: -1651.781 where: short stacking energy: -677.835 Base-Backbone interact. energy: -0.768 local terms energy: -603.589434 where: bonds (distance) C4'-P energy: -111.890 bonds (distance) P-C4' energy: -85.986 flat angles C4'-P-C4' energy: -125.414 flat angles P-C4'-P energy: -82.807 tors. eta vs tors. theta energy: -197.494 Dist. restrs. and SS energy: 8.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -2049.108357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.108357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.016344 (E_RNA) where: Base-Base interactions energy: -1472.471 where: short stacking energy: -605.368 Base-Backbone interact. energy: 0.990 local terms energy: -596.535374 where: bonds (distance) C4'-P energy: -97.791 bonds (distance) P-C4' energy: -116.695 flat angles C4'-P-C4' energy: -134.265 flat angles P-C4'-P energy: -75.663 tors. eta vs tors. theta energy: -172.121 Dist. restrs. and SS energy: 18.908 (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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2775.862306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.862306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.145610 (E_RNA) where: Base-Base interactions energy: -1978.906 where: short stacking energy: -833.116 Base-Backbone interact. energy: 0.739 local terms energy: -800.978542 where: bonds (distance) C4'-P energy: -124.189 bonds (distance) P-C4' energy: -139.457 flat angles C4'-P-C4' energy: -165.727 flat angles P-C4'-P energy: -123.058 tors. eta vs tors. theta energy: -248.547 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2715.688379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.688379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.755480 (E_RNA) where: Base-Base interactions energy: -1923.299 where: short stacking energy: -810.425 Base-Backbone interact. energy: -1.421 local terms energy: -800.035712 where: bonds (distance) C4'-P energy: -133.987 bonds (distance) P-C4' energy: -145.231 flat angles C4'-P-C4' energy: -165.193 flat angles P-C4'-P energy: -117.067 tors. eta vs tors. theta energy: -238.558 Dist. restrs. and SS energy: 9.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2656.681805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.681805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.268854 (E_RNA) where: Base-Base interactions energy: -1909.823 where: short stacking energy: -795.944 Base-Backbone interact. energy: -3.073 local terms energy: -750.372198 where: bonds (distance) C4'-P energy: -121.682 bonds (distance) P-C4' energy: -135.024 flat angles C4'-P-C4' energy: -144.429 flat angles P-C4'-P energy: -115.560 tors. eta vs tors. theta energy: -233.678 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2606.496346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.496346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.823410 (E_RNA) where: Base-Base interactions energy: -1864.499 where: short stacking energy: -786.628 Base-Backbone interact. energy: -1.837 local terms energy: -745.487861 where: bonds (distance) C4'-P energy: -145.167 bonds (distance) P-C4' energy: -115.532 flat angles C4'-P-C4' energy: -162.148 flat angles P-C4'-P energy: -97.418 tors. eta vs tors. theta energy: -225.223 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: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -2593.672183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.672183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.727861 (E_RNA) where: Base-Base interactions energy: -1865.753 where: short stacking energy: -776.327 Base-Backbone interact. energy: -2.228 local terms energy: -728.746828 where: bonds (distance) C4'-P energy: -112.520 bonds (distance) P-C4' energy: -128.553 flat angles C4'-P-C4' energy: -165.721 flat angles P-C4'-P energy: -94.380 tors. eta vs tors. theta energy: -227.573 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -2504.284730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.284730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.260410 (E_RNA) where: Base-Base interactions energy: -1812.641 where: short stacking energy: -743.649 Base-Backbone interact. energy: -2.655 local terms energy: -695.965123 where: bonds (distance) C4'-P energy: -113.080 bonds (distance) P-C4' energy: -136.189 flat angles C4'-P-C4' energy: -136.761 flat angles P-C4'-P energy: -93.108 tors. eta vs tors. theta energy: -216.827 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -2405.176611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.176611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.641787 (E_RNA) where: Base-Base interactions energy: -1743.666 where: short stacking energy: -702.664 Base-Backbone interact. energy: -3.277 local terms energy: -660.699103 where: bonds (distance) C4'-P energy: -103.876 bonds (distance) P-C4' energy: -118.271 flat angles C4'-P-C4' energy: -147.912 flat angles P-C4'-P energy: -85.640 tors. eta vs tors. theta energy: -205.001 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -2325.983607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.983607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.081648 (E_RNA) where: Base-Base interactions energy: -1664.756 where: short stacking energy: -686.265 Base-Backbone interact. energy: 5.672 local terms energy: -670.998088 where: bonds (distance) C4'-P energy: -120.185 bonds (distance) P-C4' energy: -102.321 flat angles C4'-P-C4' energy: -153.864 flat angles P-C4'-P energy: -94.172 tors. eta vs tors. theta energy: -200.457 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -2183.247590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.247590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.910457 (E_RNA) where: Base-Base interactions energy: -1594.052 where: short stacking energy: -634.299 Base-Backbone interact. energy: 4.361 local terms energy: -607.218722 where: bonds (distance) C4'-P energy: -120.376 bonds (distance) P-C4' energy: -95.372 flat angles C4'-P-C4' energy: -133.217 flat angles P-C4'-P energy: -78.908 tors. eta vs tors. theta energy: -179.346 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: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -2055.431187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.431187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.678618 (E_RNA) where: Base-Base interactions energy: -1475.662 where: short stacking energy: -596.140 Base-Backbone interact. energy: -0.968 local terms energy: -596.048333 where: bonds (distance) C4'-P energy: -111.077 bonds (distance) P-C4' energy: -109.322 flat angles C4'-P-C4' energy: -117.454 flat angles P-C4'-P energy: -75.627 tors. eta vs tors. theta energy: -182.569 Dist. restrs. and SS energy: 17.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2792.492288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.492288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.094413 (E_RNA) where: Base-Base interactions energy: -1982.965 where: short stacking energy: -819.392 Base-Backbone interact. energy: -1.530 local terms energy: -810.599550 where: bonds (distance) C4'-P energy: -145.437 bonds (distance) P-C4' energy: -150.863 flat angles C4'-P-C4' energy: -155.989 flat angles P-C4'-P energy: -107.415 tors. eta vs tors. theta energy: -250.896 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2709.632618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.632618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.648009 (E_RNA) where: Base-Base interactions energy: -1929.856 where: short stacking energy: -813.658 Base-Backbone interact. energy: -2.543 local terms energy: -784.249306 where: bonds (distance) C4'-P energy: -139.792 bonds (distance) P-C4' energy: -144.859 flat angles C4'-P-C4' energy: -161.910 flat angles P-C4'-P energy: -110.080 tors. eta vs tors. theta energy: -227.608 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2676.663239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.663239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.231378 (E_RNA) where: Base-Base interactions energy: -1920.413 where: short stacking energy: -788.492 Base-Backbone interact. energy: -1.472 local terms energy: -761.346032 where: bonds (distance) C4'-P energy: -129.471 bonds (distance) P-C4' energy: -139.590 flat angles C4'-P-C4' energy: -156.634 flat angles P-C4'-P energy: -105.264 tors. eta vs tors. theta energy: -230.386 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2643.330105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.330105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.744105 (E_RNA) where: Base-Base interactions energy: -1890.644 where: short stacking energy: -791.318 Base-Backbone interact. energy: -2.155 local terms energy: -752.945134 where: bonds (distance) C4'-P energy: -132.542 bonds (distance) P-C4' energy: -124.186 flat angles C4'-P-C4' energy: -156.719 flat angles P-C4'-P energy: -114.759 tors. eta vs tors. theta energy: -224.739 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2578.267425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.267425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.165407 (E_RNA) where: Base-Base interactions energy: -1829.567 where: short stacking energy: -771.019 Base-Backbone interact. energy: -4.656 local terms energy: -746.942975 where: bonds (distance) C4'-P energy: -146.567 bonds (distance) P-C4' energy: -111.027 flat angles C4'-P-C4' energy: -168.146 flat angles P-C4'-P energy: -97.009 tors. eta vs tors. theta energy: -224.195 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -2444.549931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.549931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.465430 (E_RNA) where: Base-Base interactions energy: -1770.357 where: short stacking energy: -719.215 Base-Backbone interact. energy: -1.310 local terms energy: -679.798608 where: bonds (distance) C4'-P energy: -122.950 bonds (distance) P-C4' energy: -117.299 flat angles C4'-P-C4' energy: -142.870 flat angles P-C4'-P energy: -102.911 tors. eta vs tors. theta energy: -193.768 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -2401.744500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.744500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.041226 (E_RNA) where: Base-Base interactions energy: -1745.328 where: short stacking energy: -743.061 Base-Backbone interact. energy: 1.666 local terms energy: -663.379066 where: bonds (distance) C4'-P energy: -110.956 bonds (distance) P-C4' energy: -116.126 flat angles C4'-P-C4' energy: -137.438 flat angles P-C4'-P energy: -83.967 tors. eta vs tors. theta energy: -214.893 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -2322.347535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.347535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.323530 (E_RNA) where: Base-Base interactions energy: -1694.472 where: short stacking energy: -682.320 Base-Backbone interact. energy: 3.210 local terms energy: -635.061466 where: bonds (distance) C4'-P energy: -96.767 bonds (distance) P-C4' energy: -109.925 flat angles C4'-P-C4' energy: -141.374 flat angles P-C4'-P energy: -97.250 tors. eta vs tors. theta energy: -189.744 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -2170.574335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.574335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.866738 (E_RNA) where: Base-Base interactions energy: -1570.599 where: short stacking energy: -627.610 Base-Backbone interact. energy: -0.140 local terms energy: -618.128511 where: bonds (distance) C4'-P energy: -107.999 bonds (distance) P-C4' energy: -111.277 flat angles C4'-P-C4' energy: -133.869 flat angles P-C4'-P energy: -86.689 tors. eta vs tors. theta energy: -178.295 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: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -2125.460324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.460324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.602567 (E_RNA) where: Base-Base interactions energy: -1554.449 where: short stacking energy: -629.226 Base-Backbone interact. energy: -3.036 local terms energy: -580.117233 where: bonds (distance) C4'-P energy: -104.875 bonds (distance) P-C4' energy: -86.498 flat angles C4'-P-C4' energy: -123.698 flat angles P-C4'-P energy: -84.845 tors. eta vs tors. theta energy: -180.202 Dist. restrs. and SS energy: 12.142 (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: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2799.394320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.394320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.423918 (E_RNA) where: Base-Base interactions energy: -1997.142 where: short stacking energy: -860.543 Base-Backbone interact. energy: -0.904 local terms energy: -804.378638 where: bonds (distance) C4'-P energy: -137.014 bonds (distance) P-C4' energy: -139.374 flat angles C4'-P-C4' energy: -164.505 flat angles P-C4'-P energy: -111.357 tors. eta vs tors. theta energy: -252.129 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2721.186794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.186794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.084446 (E_RNA) where: Base-Base interactions energy: -1949.380 where: short stacking energy: -816.275 Base-Backbone interact. energy: -2.940 local terms energy: -776.764048 where: bonds (distance) C4'-P energy: -128.342 bonds (distance) P-C4' energy: -140.588 flat angles C4'-P-C4' energy: -160.922 flat angles P-C4'-P energy: -102.989 tors. eta vs tors. theta energy: -243.922 Dist. restrs. and SS energy: 7.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2663.209735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.209735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.433734 (E_RNA) where: Base-Base interactions energy: -1901.670 where: short stacking energy: -781.533 Base-Backbone interact. energy: -3.003 local terms energy: -760.760744 where: bonds (distance) C4'-P energy: -134.892 bonds (distance) P-C4' energy: -137.090 flat angles C4'-P-C4' energy: -157.864 flat angles P-C4'-P energy: -96.757 tors. eta vs tors. theta energy: -234.158 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2599.973030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.973030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.741698 (E_RNA) where: Base-Base interactions energy: -1878.196 where: short stacking energy: -760.620 Base-Backbone interact. energy: -3.216 local terms energy: -721.329730 where: bonds (distance) C4'-P energy: -124.445 bonds (distance) P-C4' energy: -124.933 flat angles C4'-P-C4' energy: -166.019 flat angles P-C4'-P energy: -91.896 tors. eta vs tors. theta energy: -214.037 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -2543.990126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.990126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.358709 (E_RNA) where: Base-Base interactions energy: -1818.624 where: short stacking energy: -750.235 Base-Backbone interact. energy: 0.737 local terms energy: -729.471564 where: bonds (distance) C4'-P energy: -114.474 bonds (distance) P-C4' energy: -131.250 flat angles C4'-P-C4' energy: -157.297 flat angles P-C4'-P energy: -106.052 tors. eta vs tors. theta energy: -220.398 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -2468.473580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.473580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.467329 (E_RNA) where: Base-Base interactions energy: -1760.083 where: short stacking energy: -722.614 Base-Backbone interact. energy: 1.056 local terms energy: -715.440144 where: bonds (distance) C4'-P energy: -114.961 bonds (distance) P-C4' energy: -134.463 flat angles C4'-P-C4' energy: -156.926 flat angles P-C4'-P energy: -105.817 tors. eta vs tors. theta energy: -203.272 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -2402.244958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.244958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.188917 (E_RNA) where: Base-Base interactions energy: -1734.902 where: short stacking energy: -712.647 Base-Backbone interact. energy: 0.325 local terms energy: -670.611582 where: bonds (distance) C4'-P energy: -117.646 bonds (distance) P-C4' energy: -117.269 flat angles C4'-P-C4' energy: -138.168 flat angles P-C4'-P energy: -90.652 tors. eta vs tors. theta energy: -206.877 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -2292.258932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.258932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.248995 (E_RNA) where: Base-Base interactions energy: -1646.686 where: short stacking energy: -683.162 Base-Backbone interact. energy: 0.401 local terms energy: -651.964134 where: bonds (distance) C4'-P energy: -100.485 bonds (distance) P-C4' energy: -120.922 flat angles C4'-P-C4' energy: -142.991 flat angles P-C4'-P energy: -84.427 tors. eta vs tors. theta energy: -203.139 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: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -2219.523440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.523440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.633358 (E_RNA) where: Base-Base interactions energy: -1579.902 where: short stacking energy: -660.765 Base-Backbone interact. energy: 1.342 local terms energy: -648.072976 where: bonds (distance) C4'-P energy: -104.113 bonds (distance) P-C4' energy: -128.076 flat angles C4'-P-C4' energy: -143.487 flat angles P-C4'-P energy: -80.385 tors. eta vs tors. theta energy: -192.013 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -2138.818709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.818709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.422592 (E_RNA) where: Base-Base interactions energy: -1524.562 where: short stacking energy: -613.178 Base-Backbone interact. energy: -0.983 local terms energy: -626.877517 where: bonds (distance) C4'-P energy: -102.943 bonds (distance) P-C4' energy: -129.389 flat angles C4'-P-C4' energy: -144.980 flat angles P-C4'-P energy: -61.579 tors. eta vs tors. theta energy: -187.987 Dist. restrs. and SS energy: 13.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2765.799542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.799542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.559573 (E_RNA) where: Base-Base interactions energy: -1985.540 where: short stacking energy: -841.201 Base-Backbone interact. energy: 2.608 local terms energy: -790.627166 where: bonds (distance) C4'-P energy: -142.747 bonds (distance) P-C4' energy: -131.678 flat angles C4'-P-C4' energy: -158.610 flat angles P-C4'-P energy: -114.396 tors. eta vs tors. theta energy: -243.195 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: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2732.570647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.570647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.688127 (E_RNA) where: Base-Base interactions energy: -1950.162 where: short stacking energy: -801.446 Base-Backbone interact. energy: -0.629 local terms energy: -785.897308 where: bonds (distance) C4'-P energy: -131.551 bonds (distance) P-C4' energy: -137.322 flat angles C4'-P-C4' energy: -166.701 flat angles P-C4'-P energy: -106.694 tors. eta vs tors. theta energy: -243.630 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2670.025177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.025177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.253229 (E_RNA) where: Base-Base interactions energy: -1904.651 where: short stacking energy: -798.027 Base-Backbone interact. energy: -0.869 local terms energy: -768.733032 where: bonds (distance) C4'-P energy: -140.106 bonds (distance) P-C4' energy: -126.794 flat angles C4'-P-C4' energy: -161.963 flat angles P-C4'-P energy: -105.115 tors. eta vs tors. theta energy: -234.755 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2629.586082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.586082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.179571 (E_RNA) where: Base-Base interactions energy: -1862.372 where: short stacking energy: -806.628 Base-Backbone interact. energy: -3.192 local terms energy: -767.615420 where: bonds (distance) C4'-P energy: -141.156 bonds (distance) P-C4' energy: -138.729 flat angles C4'-P-C4' energy: -153.757 flat angles P-C4'-P energy: -105.897 tors. eta vs tors. theta energy: -228.078 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -2572.482290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.482290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.288966 (E_RNA) where: Base-Base interactions energy: -1835.658 where: short stacking energy: -760.522 Base-Backbone interact. energy: 0.482 local terms energy: -741.113871 where: bonds (distance) C4'-P energy: -136.315 bonds (distance) P-C4' energy: -124.636 flat angles C4'-P-C4' energy: -151.638 flat angles P-C4'-P energy: -101.942 tors. eta vs tors. theta energy: -226.583 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -2426.626469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.626469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.038370 (E_RNA) where: Base-Base interactions energy: -1759.080 where: short stacking energy: -734.006 Base-Backbone interact. energy: -3.298 local terms energy: -666.660685 where: bonds (distance) C4'-P energy: -108.053 bonds (distance) P-C4' energy: -112.066 flat angles C4'-P-C4' energy: -149.925 flat angles P-C4'-P energy: -87.216 tors. eta vs tors. theta energy: -209.401 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -2463.571775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.571775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.456360 (E_RNA) where: Base-Base interactions energy: -1791.190 where: short stacking energy: -742.043 Base-Backbone interact. energy: -1.287 local terms energy: -673.979066 where: bonds (distance) C4'-P energy: -94.248 bonds (distance) P-C4' energy: -110.877 flat angles C4'-P-C4' energy: -150.722 flat angles P-C4'-P energy: -92.443 tors. eta vs tors. theta energy: -225.688 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -2329.626638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.626638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.133713 (E_RNA) where: Base-Base interactions energy: -1704.190 where: short stacking energy: -686.838 Base-Backbone interact. energy: -3.029 local terms energy: -628.914826 where: bonds (distance) C4'-P energy: -97.075 bonds (distance) P-C4' energy: -101.580 flat angles C4'-P-C4' energy: -145.364 flat angles P-C4'-P energy: -86.508 tors. eta vs tors. theta energy: -198.387 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: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -2222.005831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.005831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.635515 (E_RNA) where: Base-Base interactions energy: -1582.984 where: short stacking energy: -646.161 Base-Backbone interact. energy: -1.684 local terms energy: -650.967557 where: bonds (distance) C4'-P energy: -109.477 bonds (distance) P-C4' energy: -112.273 flat angles C4'-P-C4' energy: -145.816 flat angles P-C4'-P energy: -103.410 tors. eta vs tors. theta energy: -179.991 Dist. restrs. and SS energy: 13.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -2090.942286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.942286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.362394 (E_RNA) where: Base-Base interactions energy: -1515.472 where: short stacking energy: -635.209 Base-Backbone interact. energy: 1.735 local terms energy: -593.625852 where: bonds (distance) C4'-P energy: -102.356 bonds (distance) P-C4' energy: -122.798 flat angles C4'-P-C4' energy: -114.605 flat angles P-C4'-P energy: -68.763 tors. eta vs tors. theta energy: -185.104 Dist. restrs. and SS energy: 16.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2785.680864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.680864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.550018 (E_RNA) where: Base-Base interactions energy: -1965.759 where: short stacking energy: -826.534 Base-Backbone interact. energy: -3.075 local terms energy: -824.715675 where: bonds (distance) C4'-P energy: -147.106 bonds (distance) P-C4' energy: -138.326 flat angles C4'-P-C4' energy: -172.297 flat angles P-C4'-P energy: -118.803 tors. eta vs tors. theta energy: -248.184 Dist. restrs. and SS energy: 7.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2731.823456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.823456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.395408 (E_RNA) where: Base-Base interactions energy: -1943.096 where: short stacking energy: -845.490 Base-Backbone interact. energy: -1.836 local terms energy: -789.463748 where: bonds (distance) C4'-P energy: -123.627 bonds (distance) P-C4' energy: -141.134 flat angles C4'-P-C4' energy: -158.176 flat angles P-C4'-P energy: -125.214 tors. eta vs tors. theta energy: -241.313 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2638.377148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.377148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.374442 (E_RNA) where: Base-Base interactions energy: -1887.475 where: short stacking energy: -790.239 Base-Backbone interact. energy: -2.275 local terms energy: -752.623979 where: bonds (distance) C4'-P energy: -127.179 bonds (distance) P-C4' energy: -133.511 flat angles C4'-P-C4' energy: -157.878 flat angles P-C4'-P energy: -103.318 tors. eta vs tors. theta energy: -230.738 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2609.201940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.201940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.651599 (E_RNA) where: Base-Base interactions energy: -1841.406 where: short stacking energy: -758.115 Base-Backbone interact. energy: -1.831 local terms energy: -769.415112 where: bonds (distance) C4'-P energy: -130.140 bonds (distance) P-C4' energy: -141.887 flat angles C4'-P-C4' energy: -158.262 flat angles P-C4'-P energy: -108.736 tors. eta vs tors. theta energy: -230.390 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -2615.727448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.727448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.127082 (E_RNA) where: Base-Base interactions energy: -1866.314 where: short stacking energy: -773.859 Base-Backbone interact. energy: -1.641 local terms energy: -750.171859 where: bonds (distance) C4'-P energy: -129.695 bonds (distance) P-C4' energy: -134.356 flat angles C4'-P-C4' energy: -151.842 flat angles P-C4'-P energy: -101.712 tors. eta vs tors. theta energy: -232.567 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -2481.156514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.156514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.163043 (E_RNA) where: Base-Base interactions energy: -1774.468 where: short stacking energy: -758.089 Base-Backbone interact. energy: 1.502 local terms energy: -711.197346 where: bonds (distance) C4'-P energy: -112.359 bonds (distance) P-C4' energy: -120.474 flat angles C4'-P-C4' energy: -155.236 flat angles P-C4'-P energy: -101.134 tors. eta vs tors. theta energy: -221.994 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -2389.891774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.891774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.240512 (E_RNA) where: Base-Base interactions energy: -1753.967 where: short stacking energy: -722.775 Base-Backbone interact. energy: -0.585 local terms energy: -638.689089 where: bonds (distance) C4'-P energy: -113.370 bonds (distance) P-C4' energy: -106.481 flat angles C4'-P-C4' energy: -139.482 flat angles P-C4'-P energy: -85.283 tors. eta vs tors. theta energy: -194.074 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -2324.720050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.720050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.088099 (E_RNA) where: Base-Base interactions energy: -1683.894 where: short stacking energy: -702.637 Base-Backbone interact. energy: 0.455 local terms energy: -645.648318 where: bonds (distance) C4'-P energy: -99.469 bonds (distance) P-C4' energy: -115.778 flat angles C4'-P-C4' energy: -147.967 flat angles P-C4'-P energy: -90.540 tors. eta vs tors. theta energy: -191.894 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -2190.315077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.315077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.720032 (E_RNA) where: Base-Base interactions energy: -1560.302 where: short stacking energy: -631.402 Base-Backbone interact. energy: -0.517 local terms energy: -643.901742 where: bonds (distance) C4'-P energy: -114.178 bonds (distance) P-C4' energy: -117.893 flat angles C4'-P-C4' energy: -133.937 flat angles P-C4'-P energy: -88.264 tors. eta vs tors. theta energy: -189.630 Dist. restrs. and SS energy: 14.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -2146.398810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.398810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.317044 (E_RNA) where: Base-Base interactions energy: -1522.732 where: short stacking energy: -617.256 Base-Backbone interact. energy: -1.270 local terms energy: -639.314612 where: bonds (distance) C4'-P energy: -112.212 bonds (distance) P-C4' energy: -112.628 flat angles C4'-P-C4' energy: -126.877 flat angles P-C4'-P energy: -94.175 tors. eta vs tors. theta energy: -193.422 Dist. restrs. and SS energy: 16.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2776.498989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.498989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.306708 (E_RNA) where: Base-Base interactions energy: -1977.844 where: short stacking energy: -831.677 Base-Backbone interact. energy: -1.935 local terms energy: -803.527409 where: bonds (distance) C4'-P energy: -144.702 bonds (distance) P-C4' energy: -137.870 flat angles C4'-P-C4' energy: -170.241 flat angles P-C4'-P energy: -111.937 tors. eta vs tors. theta energy: -238.778 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2745.333202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.333202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.503007 (E_RNA) where: Base-Base interactions energy: -1957.201 where: short stacking energy: -836.000 Base-Backbone interact. energy: -0.903 local terms energy: -790.398821 where: bonds (distance) C4'-P energy: -126.367 bonds (distance) P-C4' energy: -131.221 flat angles C4'-P-C4' energy: -170.520 flat angles P-C4'-P energy: -114.887 tors. eta vs tors. theta energy: -247.404 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: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2733.814359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.814359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.496551 (E_RNA) where: Base-Base interactions energy: -1937.437 where: short stacking energy: -811.313 Base-Backbone interact. energy: -3.994 local terms energy: -794.064787 where: bonds (distance) C4'-P energy: -133.321 bonds (distance) P-C4' energy: -133.900 flat angles C4'-P-C4' energy: -171.209 flat angles P-C4'-P energy: -119.070 tors. eta vs tors. theta energy: -236.564 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2604.905514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.905514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.975721 (E_RNA) where: Base-Base interactions energy: -1866.320 where: short stacking energy: -766.119 Base-Backbone interact. energy: -4.288 local terms energy: -739.367887 where: bonds (distance) C4'-P energy: -118.104 bonds (distance) P-C4' energy: -123.087 flat angles C4'-P-C4' energy: -165.500 flat angles P-C4'-P energy: -109.108 tors. eta vs tors. theta energy: -223.568 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2574.301641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.301641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.242735 (E_RNA) where: Base-Base interactions energy: -1859.607 where: short stacking energy: -775.846 Base-Backbone interact. energy: -0.498 local terms energy: -717.137077 where: bonds (distance) C4'-P energy: -116.269 bonds (distance) P-C4' energy: -122.814 flat angles C4'-P-C4' energy: -158.565 flat angles P-C4'-P energy: -97.889 tors. eta vs tors. theta energy: -221.599 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -2476.025595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.025595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.773202 (E_RNA) where: Base-Base interactions energy: -1766.003 where: short stacking energy: -739.688 Base-Backbone interact. energy: -1.172 local terms energy: -711.598210 where: bonds (distance) C4'-P energy: -122.466 bonds (distance) P-C4' energy: -138.200 flat angles C4'-P-C4' energy: -151.426 flat angles P-C4'-P energy: -89.836 tors. eta vs tors. theta energy: -209.669 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -2376.728037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.728037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.458437 (E_RNA) where: Base-Base interactions energy: -1724.683 where: short stacking energy: -696.261 Base-Backbone interact. energy: -2.861 local terms energy: -651.914500 where: bonds (distance) C4'-P energy: -117.346 bonds (distance) P-C4' energy: -103.904 flat angles C4'-P-C4' energy: -135.997 flat angles P-C4'-P energy: -103.698 tors. eta vs tors. theta energy: -190.969 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -2339.879007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.879007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.521645 (E_RNA) where: Base-Base interactions energy: -1701.770 where: short stacking energy: -703.705 Base-Backbone interact. energy: -3.304 local terms energy: -638.447668 where: bonds (distance) C4'-P energy: -100.325 bonds (distance) P-C4' energy: -122.839 flat angles C4'-P-C4' energy: -135.507 flat angles P-C4'-P energy: -86.595 tors. eta vs tors. theta energy: -193.182 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -2139.922636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.922636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.943311 (E_RNA) where: Base-Base interactions energy: -1541.906 where: short stacking energy: -653.151 Base-Backbone interact. energy: -1.526 local terms energy: -607.511177 where: bonds (distance) C4'-P energy: -83.416 bonds (distance) P-C4' energy: -109.697 flat angles C4'-P-C4' energy: -139.626 flat angles P-C4'-P energy: -86.708 tors. eta vs tors. theta energy: -188.064 Dist. restrs. and SS energy: 11.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -2103.215386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.215386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.837091 (E_RNA) where: Base-Base interactions energy: -1513.268 where: short stacking energy: -611.595 Base-Backbone interact. energy: -1.476 local terms energy: -598.093122 where: bonds (distance) C4'-P energy: -87.295 bonds (distance) P-C4' energy: -139.731 flat angles C4'-P-C4' energy: -130.579 flat angles P-C4'-P energy: -59.454 tors. eta vs tors. theta energy: -181.034 Dist. restrs. and SS energy: 9.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2807.529908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.529908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.284764 (E_RNA) where: Base-Base interactions energy: -2007.462 where: short stacking energy: -843.189 Base-Backbone interact. energy: 1.734 local terms energy: -808.556296 where: bonds (distance) C4'-P energy: -138.949 bonds (distance) P-C4' energy: -139.107 flat angles C4'-P-C4' energy: -170.587 flat angles P-C4'-P energy: -124.413 tors. eta vs tors. theta energy: -235.500 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: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2759.074189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.074189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.072364 (E_RNA) where: Base-Base interactions energy: -1972.555 where: short stacking energy: -827.632 Base-Backbone interact. energy: -1.116 local terms energy: -787.401754 where: bonds (distance) C4'-P energy: -126.946 bonds (distance) P-C4' energy: -140.946 flat angles C4'-P-C4' energy: -164.797 flat angles P-C4'-P energy: -109.618 tors. eta vs tors. theta energy: -245.095 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2668.418717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.418717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.227698 (E_RNA) where: Base-Base interactions energy: -1893.870 where: short stacking energy: -810.960 Base-Backbone interact. energy: -3.382 local terms energy: -772.975734 where: bonds (distance) C4'-P energy: -129.258 bonds (distance) P-C4' energy: -143.040 flat angles C4'-P-C4' energy: -162.763 flat angles P-C4'-P energy: -100.629 tors. eta vs tors. theta energy: -237.285 Dist. restrs. and SS energy: 1.809 (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: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2605.801393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.801393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.056061 (E_RNA) where: Base-Base interactions energy: -1847.375 where: short stacking energy: -768.661 Base-Backbone interact. energy: -3.930 local terms energy: -758.750571 where: bonds (distance) C4'-P energy: -141.264 bonds (distance) P-C4' energy: -128.779 flat angles C4'-P-C4' energy: -151.665 flat angles P-C4'-P energy: -107.833 tors. eta vs tors. theta energy: -229.209 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2556.908662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.908662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.486465 (E_RNA) where: Base-Base interactions energy: -1816.460 where: short stacking energy: -734.657 Base-Backbone interact. energy: -1.411 local terms energy: -744.616022 where: bonds (distance) C4'-P energy: -128.924 bonds (distance) P-C4' energy: -128.723 flat angles C4'-P-C4' energy: -162.669 flat angles P-C4'-P energy: -103.994 tors. eta vs tors. theta energy: -220.307 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -2469.862719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.862719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.494716 (E_RNA) where: Base-Base interactions energy: -1766.968 where: short stacking energy: -734.144 Base-Backbone interact. energy: 2.659 local terms energy: -709.185497 where: bonds (distance) C4'-P energy: -130.942 bonds (distance) P-C4' energy: -125.186 flat angles C4'-P-C4' energy: -143.036 flat angles P-C4'-P energy: -99.469 tors. eta vs tors. theta energy: -210.553 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -2380.260936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.260936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.828356 (E_RNA) where: Base-Base interactions energy: -1723.719 where: short stacking energy: -718.571 Base-Backbone interact. energy: -3.129 local terms energy: -657.980256 where: bonds (distance) C4'-P energy: -101.125 bonds (distance) P-C4' energy: -110.325 flat angles C4'-P-C4' energy: -136.388 flat angles P-C4'-P energy: -107.217 tors. eta vs tors. theta energy: -202.926 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -2312.361414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.361414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.196524 (E_RNA) where: Base-Base interactions energy: -1659.682 where: short stacking energy: -676.220 Base-Backbone interact. energy: 0.454 local terms energy: -656.968524 where: bonds (distance) C4'-P energy: -123.869 bonds (distance) P-C4' energy: -111.161 flat angles C4'-P-C4' energy: -131.030 flat angles P-C4'-P energy: -88.281 tors. eta vs tors. theta energy: -202.627 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -2099.827647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.827647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.594115 (E_RNA) where: Base-Base interactions energy: -1504.607 where: short stacking energy: -638.538 Base-Backbone interact. energy: -2.546 local terms energy: -603.440717 where: bonds (distance) C4'-P energy: -98.110 bonds (distance) P-C4' energy: -112.119 flat angles C4'-P-C4' energy: -138.113 flat angles P-C4'-P energy: -70.451 tors. eta vs tors. theta energy: -184.647 Dist. restrs. and SS energy: 10.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -2123.991596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.991596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.021725 (E_RNA) where: Base-Base interactions energy: -1548.511 where: short stacking energy: -628.201 Base-Backbone interact. energy: -1.729 local terms energy: -584.780884 where: bonds (distance) C4'-P energy: -110.971 bonds (distance) P-C4' energy: -101.696 flat angles C4'-P-C4' energy: -110.374 flat angles P-C4'-P energy: -88.893 tors. eta vs tors. theta energy: -172.847 Dist. restrs. and SS energy: 11.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2795.692786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2795.692786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.660754 (E_RNA) where: Base-Base interactions energy: -1983.702 where: short stacking energy: -834.557 Base-Backbone interact. energy: -3.156 local terms energy: -815.803678 where: bonds (distance) C4'-P energy: -142.995 bonds (distance) P-C4' energy: -135.230 flat angles C4'-P-C4' energy: -173.216 flat angles P-C4'-P energy: -120.511 tors. eta vs tors. theta energy: -243.852 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2749.515741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.515741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.545587 (E_RNA) where: Base-Base interactions energy: -1940.617 where: short stacking energy: -822.522 Base-Backbone interact. energy: -1.982 local terms energy: -809.946879 where: bonds (distance) C4'-P energy: -145.063 bonds (distance) P-C4' energy: -151.289 flat angles C4'-P-C4' energy: -164.107 flat angles P-C4'-P energy: -104.680 tors. eta vs tors. theta energy: -244.809 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2652.483290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.483290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.890312 (E_RNA) where: Base-Base interactions energy: -1875.032 where: short stacking energy: -765.783 Base-Backbone interact. energy: -1.600 local terms energy: -778.257455 where: bonds (distance) C4'-P energy: -122.394 bonds (distance) P-C4' energy: -142.795 flat angles C4'-P-C4' energy: -162.773 flat angles P-C4'-P energy: -113.895 tors. eta vs tors. theta energy: -236.400 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2573.762936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.762936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.313439 (E_RNA) where: Base-Base interactions energy: -1864.605 where: short stacking energy: -795.266 Base-Backbone interact. energy: 0.813 local terms energy: -714.521825 where: bonds (distance) C4'-P energy: -125.750 bonds (distance) P-C4' energy: -135.058 flat angles C4'-P-C4' energy: -160.164 flat angles P-C4'-P energy: -64.763 tors. eta vs tors. theta energy: -228.787 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: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2543.462113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.462113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.233871 (E_RNA) where: Base-Base interactions energy: -1823.338 where: short stacking energy: -755.851 Base-Backbone interact. energy: -0.755 local terms energy: -723.141230 where: bonds (distance) C4'-P energy: -108.625 bonds (distance) P-C4' energy: -131.539 flat angles C4'-P-C4' energy: -159.080 flat angles P-C4'-P energy: -98.929 tors. eta vs tors. theta energy: -224.968 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -2426.099589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.099589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.466726 (E_RNA) where: Base-Base interactions energy: -1743.160 where: short stacking energy: -710.456 Base-Backbone interact. energy: 0.207 local terms energy: -688.513526 where: bonds (distance) C4'-P energy: -121.389 bonds (distance) P-C4' energy: -126.301 flat angles C4'-P-C4' energy: -138.168 flat angles P-C4'-P energy: -97.125 tors. eta vs tors. theta energy: -205.530 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: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -2375.856636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.856636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.546716 (E_RNA) where: Base-Base interactions energy: -1710.133 where: short stacking energy: -714.768 Base-Backbone interact. energy: -3.776 local terms energy: -664.637843 where: bonds (distance) C4'-P energy: -90.195 bonds (distance) P-C4' energy: -112.406 flat angles C4'-P-C4' energy: -148.214 flat angles P-C4'-P energy: -108.656 tors. eta vs tors. theta energy: -205.166 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -2322.017522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.017522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.919747 (E_RNA) where: Base-Base interactions energy: -1663.190 where: short stacking energy: -680.348 Base-Backbone interact. energy: -2.444 local terms energy: -661.285733 where: bonds (distance) C4'-P energy: -108.978 bonds (distance) P-C4' energy: -103.393 flat angles C4'-P-C4' energy: -145.339 flat angles P-C4'-P energy: -93.128 tors. eta vs tors. theta energy: -210.448 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -2182.529870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.529870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.513771 (E_RNA) where: Base-Base interactions energy: -1566.980 where: short stacking energy: -649.654 Base-Backbone interact. energy: 2.740 local terms energy: -629.273792 where: bonds (distance) C4'-P energy: -115.084 bonds (distance) P-C4' energy: -94.690 flat angles C4'-P-C4' energy: -147.357 flat angles P-C4'-P energy: -79.090 tors. eta vs tors. theta energy: -193.052 Dist. restrs. and SS energy: 10.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -2081.823073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.823073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.208820 (E_RNA) where: Base-Base interactions energy: -1525.491 where: short stacking energy: -651.606 Base-Backbone interact. energy: -0.253 local terms energy: -574.465011 where: bonds (distance) C4'-P energy: -82.111 bonds (distance) P-C4' energy: -99.196 flat angles C4'-P-C4' energy: -137.515 flat angles P-C4'-P energy: -72.066 tors. eta vs tors. theta energy: -183.577 Dist. restrs. and SS energy: 18.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2774.004551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.004551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.513623 (E_RNA) where: Base-Base interactions energy: -1966.340 where: short stacking energy: -832.270 Base-Backbone interact. energy: -0.653 local terms energy: -815.520841 where: bonds (distance) C4'-P energy: -157.615 bonds (distance) P-C4' energy: -141.765 flat angles C4'-P-C4' energy: -166.692 flat angles P-C4'-P energy: -111.245 tors. eta vs tors. theta energy: -238.204 Dist. restrs. and SS energy: 8.509 (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: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2745.125426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.125426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.155774 (E_RNA) where: Base-Base interactions energy: -1971.662 where: short stacking energy: -821.375 Base-Backbone interact. energy: -1.023 local terms energy: -774.471207 where: bonds (distance) C4'-P energy: -131.149 bonds (distance) P-C4' energy: -130.275 flat angles C4'-P-C4' energy: -171.277 flat angles P-C4'-P energy: -104.896 tors. eta vs tors. theta energy: -236.874 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2667.388845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.388845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.524801 (E_RNA) where: Base-Base interactions energy: -1894.194 where: short stacking energy: -800.079 Base-Backbone interact. energy: -2.339 local terms energy: -772.991724 where: bonds (distance) C4'-P energy: -134.636 bonds (distance) P-C4' energy: -145.925 flat angles C4'-P-C4' energy: -160.492 flat angles P-C4'-P energy: -105.336 tors. eta vs tors. theta energy: -226.603 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2573.561555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.561555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.572327 (E_RNA) where: Base-Base interactions energy: -1849.407 where: short stacking energy: -749.607 Base-Backbone interact. energy: -1.962 local terms energy: -727.202532 where: bonds (distance) C4'-P energy: -121.428 bonds (distance) P-C4' energy: -131.345 flat angles C4'-P-C4' energy: -150.791 flat angles P-C4'-P energy: -101.939 tors. eta vs tors. theta energy: -221.698 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2578.346210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.346210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.017359 (E_RNA) where: Base-Base interactions energy: -1852.088 where: short stacking energy: -783.828 Base-Backbone interact. energy: -0.821 local terms energy: -732.108679 where: bonds (distance) C4'-P energy: -124.567 bonds (distance) P-C4' energy: -134.666 flat angles C4'-P-C4' energy: -147.481 flat angles P-C4'-P energy: -97.464 tors. eta vs tors. theta energy: -227.930 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -2417.441035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.441035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.082625 (E_RNA) where: Base-Base interactions energy: -1732.991 where: short stacking energy: -725.690 Base-Backbone interact. energy: -0.224 local terms energy: -690.867109 where: bonds (distance) C4'-P energy: -114.366 bonds (distance) P-C4' energy: -109.699 flat angles C4'-P-C4' energy: -150.803 flat angles P-C4'-P energy: -115.027 tors. eta vs tors. theta energy: -200.973 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -2389.064444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.064444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.339855 (E_RNA) where: Base-Base interactions energy: -1735.013 where: short stacking energy: -722.297 Base-Backbone interact. energy: -1.673 local terms energy: -655.654545 where: bonds (distance) C4'-P energy: -84.948 bonds (distance) P-C4' energy: -122.583 flat angles C4'-P-C4' energy: -147.800 flat angles P-C4'-P energy: -98.659 tors. eta vs tors. theta energy: -201.664 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -2325.229016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.229016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.164732 (E_RNA) where: Base-Base interactions energy: -1662.017 where: short stacking energy: -700.348 Base-Backbone interact. energy: -1.913 local terms energy: -669.235342 where: bonds (distance) C4'-P energy: -118.971 bonds (distance) P-C4' energy: -112.591 flat angles C4'-P-C4' energy: -140.013 flat angles P-C4'-P energy: -95.971 tors. eta vs tors. theta energy: -201.689 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -2185.413265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.413265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.886212 (E_RNA) where: Base-Base interactions energy: -1575.239 where: short stacking energy: -633.903 Base-Backbone interact. energy: -1.423 local terms energy: -617.223391 where: bonds (distance) C4'-P energy: -94.141 bonds (distance) P-C4' energy: -123.737 flat angles C4'-P-C4' energy: -128.003 flat angles P-C4'-P energy: -91.995 tors. eta vs tors. theta energy: -179.348 Dist. restrs. and SS energy: 8.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -2118.045939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.045939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.372078 (E_RNA) where: Base-Base interactions energy: -1499.688 where: short stacking energy: -616.080 Base-Backbone interact. energy: -3.134 local terms energy: -626.550469 where: bonds (distance) C4'-P energy: -112.413 bonds (distance) P-C4' energy: -108.429 flat angles C4'-P-C4' energy: -139.551 flat angles P-C4'-P energy: -78.029 tors. eta vs tors. theta energy: -188.128 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: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2766.476052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.476052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.999661 (E_RNA) where: Base-Base interactions energy: -1947.123 where: short stacking energy: -823.466 Base-Backbone interact. energy: -3.077 local terms energy: -824.799444 where: bonds (distance) C4'-P energy: -161.348 bonds (distance) P-C4' energy: -139.332 flat angles C4'-P-C4' energy: -173.153 flat angles P-C4'-P energy: -113.174 tors. eta vs tors. theta energy: -237.793 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: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2742.233955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.233955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.566991 (E_RNA) where: Base-Base interactions energy: -1972.549 where: short stacking energy: -808.729 Base-Backbone interact. energy: -1.499 local terms energy: -773.519284 where: bonds (distance) C4'-P energy: -124.870 bonds (distance) P-C4' energy: -131.155 flat angles C4'-P-C4' energy: -163.266 flat angles P-C4'-P energy: -114.098 tors. eta vs tors. theta energy: -240.131 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2647.821800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.821800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.052634 (E_RNA) where: Base-Base interactions energy: -1895.693 where: short stacking energy: -797.353 Base-Backbone interact. energy: -2.644 local terms energy: -751.714979 where: bonds (distance) C4'-P energy: -124.314 bonds (distance) P-C4' energy: -138.528 flat angles C4'-P-C4' energy: -151.967 flat angles P-C4'-P energy: -105.413 tors. eta vs tors. theta energy: -231.493 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2585.798048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.798048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.078603 (E_RNA) where: Base-Base interactions energy: -1834.462 where: short stacking energy: -747.443 Base-Backbone interact. energy: -0.023 local terms energy: -754.593481 where: bonds (distance) C4'-P energy: -142.396 bonds (distance) P-C4' energy: -132.159 flat angles C4'-P-C4' energy: -141.195 flat angles P-C4'-P energy: -113.235 tors. eta vs tors. theta energy: -225.608 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2559.761511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.761511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.811205 (E_RNA) where: Base-Base interactions energy: -1844.966 where: short stacking energy: -770.886 Base-Backbone interact. energy: -0.360 local terms energy: -720.484741 where: bonds (distance) C4'-P energy: -121.988 bonds (distance) P-C4' energy: -126.729 flat angles C4'-P-C4' energy: -146.517 flat angles P-C4'-P energy: -99.600 tors. eta vs tors. theta energy: -225.650 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -2494.982029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.982029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.363255 (E_RNA) where: Base-Base interactions energy: -1795.918 where: short stacking energy: -737.989 Base-Backbone interact. energy: 3.491 local terms energy: -705.936042 where: bonds (distance) C4'-P energy: -99.906 bonds (distance) P-C4' energy: -130.958 flat angles C4'-P-C4' energy: -151.035 flat angles P-C4'-P energy: -99.752 tors. eta vs tors. theta energy: -224.286 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -2375.586478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.586478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.836681 (E_RNA) where: Base-Base interactions energy: -1703.903 where: short stacking energy: -718.611 Base-Backbone interact. energy: -3.235 local terms energy: -673.698479 where: bonds (distance) C4'-P energy: -122.149 bonds (distance) P-C4' energy: -118.986 flat angles C4'-P-C4' energy: -150.544 flat angles P-C4'-P energy: -80.445 tors. eta vs tors. theta energy: -201.574 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -2300.509402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.509402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.827947 (E_RNA) where: Base-Base interactions energy: -1684.191 where: short stacking energy: -669.507 Base-Backbone interact. energy: -2.882 local terms energy: -625.754656 where: bonds (distance) C4'-P energy: -106.172 bonds (distance) P-C4' energy: -121.228 flat angles C4'-P-C4' energy: -134.144 flat angles P-C4'-P energy: -73.821 tors. eta vs tors. theta energy: -190.389 Dist. restrs. and SS energy: 12.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -2222.287419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.287419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.173706 (E_RNA) where: Base-Base interactions energy: -1611.463 where: short stacking energy: -664.840 Base-Backbone interact. energy: -4.222 local terms energy: -618.488783 where: bonds (distance) C4'-P energy: -107.279 bonds (distance) P-C4' energy: -120.111 flat angles C4'-P-C4' energy: -121.932 flat angles P-C4'-P energy: -70.148 tors. eta vs tors. theta energy: -199.018 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: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -2143.060380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.060380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.880215 (E_RNA) where: Base-Base interactions energy: -1505.814 where: short stacking energy: -629.728 Base-Backbone interact. energy: -0.534 local terms energy: -652.531570 where: bonds (distance) C4'-P energy: -112.155 bonds (distance) P-C4' energy: -130.104 flat angles C4'-P-C4' energy: -130.568 flat angles P-C4'-P energy: -82.165 tors. eta vs tors. theta energy: -197.538 Dist. restrs. and SS energy: 15.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2776.289743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.289743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.106670 (E_RNA) where: Base-Base interactions energy: -1960.886 where: short stacking energy: -818.711 Base-Backbone interact. energy: -2.166 local terms energy: -821.054833 where: bonds (distance) C4'-P energy: -137.586 bonds (distance) P-C4' energy: -158.937 flat angles C4'-P-C4' energy: -169.057 flat angles P-C4'-P energy: -119.789 tors. eta vs tors. theta energy: -235.685 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2741.061468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.061468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.378282 (E_RNA) where: Base-Base interactions energy: -1951.905 where: short stacking energy: -808.942 Base-Backbone interact. energy: -3.318 local terms energy: -791.155382 where: bonds (distance) C4'-P energy: -136.985 bonds (distance) P-C4' energy: -139.714 flat angles C4'-P-C4' energy: -167.550 flat angles P-C4'-P energy: -112.539 tors. eta vs tors. theta energy: -234.368 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2664.725034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.725034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.166760 (E_RNA) where: Base-Base interactions energy: -1926.655 where: short stacking energy: -809.670 Base-Backbone interact. energy: -2.015 local terms energy: -739.497018 where: bonds (distance) C4'-P energy: -121.347 bonds (distance) P-C4' energy: -117.145 flat angles C4'-P-C4' energy: -153.760 flat angles P-C4'-P energy: -97.769 tors. eta vs tors. theta energy: -249.476 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2589.063892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.063892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.245426 (E_RNA) where: Base-Base interactions energy: -1843.952 where: short stacking energy: -781.904 Base-Backbone interact. energy: -0.200 local terms energy: -749.093943 where: bonds (distance) C4'-P energy: -136.577 bonds (distance) P-C4' energy: -117.955 flat angles C4'-P-C4' energy: -152.844 flat angles P-C4'-P energy: -122.318 tors. eta vs tors. theta energy: -219.401 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: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2557.840559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.840559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.043271 (E_RNA) where: Base-Base interactions energy: -1829.071 where: short stacking energy: -763.331 Base-Backbone interact. energy: -3.483 local terms energy: -728.489152 where: bonds (distance) C4'-P energy: -127.632 bonds (distance) P-C4' energy: -124.430 flat angles C4'-P-C4' energy: -155.112 flat angles P-C4'-P energy: -92.345 tors. eta vs tors. theta energy: -228.970 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -2501.674189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.674189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.769621 (E_RNA) where: Base-Base interactions energy: -1783.158 where: short stacking energy: -720.248 Base-Backbone interact. energy: -0.982 local terms energy: -721.630099 where: bonds (distance) C4'-P energy: -129.636 bonds (distance) P-C4' energy: -124.687 flat angles C4'-P-C4' energy: -159.625 flat angles P-C4'-P energy: -89.363 tors. eta vs tors. theta energy: -218.320 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -2381.117220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.117220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.778921 (E_RNA) where: Base-Base interactions energy: -1703.093 where: short stacking energy: -717.164 Base-Backbone interact. energy: -0.512 local terms energy: -682.173818 where: bonds (distance) C4'-P energy: -115.622 bonds (distance) P-C4' energy: -124.077 flat angles C4'-P-C4' energy: -150.877 flat angles P-C4'-P energy: -94.009 tors. eta vs tors. theta energy: -197.590 Dist. restrs. and SS energy: 4.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -2220.276681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.276681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.677207 (E_RNA) where: Base-Base interactions energy: -1567.078 where: short stacking energy: -633.672 Base-Backbone interact. energy: -0.141 local terms energy: -660.458222 where: bonds (distance) C4'-P energy: -133.574 bonds (distance) P-C4' energy: -115.092 flat angles C4'-P-C4' energy: -139.418 flat angles P-C4'-P energy: -91.766 tors. eta vs tors. theta energy: -180.608 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -2254.336541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.336541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.457973 (E_RNA) where: Base-Base interactions energy: -1634.844 where: short stacking energy: -652.154 Base-Backbone interact. energy: -1.841 local terms energy: -621.773040 where: bonds (distance) C4'-P energy: -125.556 bonds (distance) P-C4' energy: -126.984 flat angles C4'-P-C4' energy: -115.115 flat angles P-C4'-P energy: -76.092 tors. eta vs tors. theta energy: -178.027 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -2074.552818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.552818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.741964 (E_RNA) where: Base-Base interactions energy: -1497.462 where: short stacking energy: -631.481 Base-Backbone interact. energy: -0.058 local terms energy: -599.222492 where: bonds (distance) C4'-P energy: -108.093 bonds (distance) P-C4' energy: -98.203 flat angles C4'-P-C4' energy: -143.228 flat angles P-C4'-P energy: -84.583 tors. eta vs tors. theta energy: -165.115 Dist. restrs. and SS energy: 22.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2787.676184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.676184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.939040 (E_RNA) where: Base-Base interactions energy: -1983.105 where: short stacking energy: -812.650 Base-Backbone interact. energy: -1.148 local terms energy: -811.686650 where: bonds (distance) C4'-P energy: -152.309 bonds (distance) P-C4' energy: -139.005 flat angles C4'-P-C4' energy: -169.125 flat angles P-C4'-P energy: -104.829 tors. eta vs tors. theta energy: -246.419 Dist. restrs. and SS energy: 8.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2756.023184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.023184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.147067 (E_RNA) where: Base-Base interactions energy: -1983.470 where: short stacking energy: -808.171 Base-Backbone interact. energy: 3.253 local terms energy: -778.929225 where: bonds (distance) C4'-P energy: -136.837 bonds (distance) P-C4' energy: -133.324 flat angles C4'-P-C4' energy: -169.673 flat angles P-C4'-P energy: -103.965 tors. eta vs tors. theta energy: -235.131 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2685.129827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.129827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.944880 (E_RNA) where: Base-Base interactions energy: -1897.847 where: short stacking energy: -804.302 Base-Backbone interact. energy: -0.331 local terms energy: -789.766195 where: bonds (distance) C4'-P energy: -130.558 bonds (distance) P-C4' energy: -147.103 flat angles C4'-P-C4' energy: -158.462 flat angles P-C4'-P energy: -111.683 tors. eta vs tors. theta energy: -241.961 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2606.067538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.067538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.978833 (E_RNA) where: Base-Base interactions energy: -1868.749 where: short stacking energy: -774.614 Base-Backbone interact. energy: -4.293 local terms energy: -735.937121 where: bonds (distance) C4'-P energy: -115.943 bonds (distance) P-C4' energy: -124.225 flat angles C4'-P-C4' energy: -160.148 flat angles P-C4'-P energy: -104.802 tors. eta vs tors. theta energy: -230.819 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2533.611147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.611147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.668525 (E_RNA) where: Base-Base interactions energy: -1808.811 where: short stacking energy: -755.210 Base-Backbone interact. energy: -2.055 local terms energy: -727.802811 where: bonds (distance) C4'-P energy: -111.900 bonds (distance) P-C4' energy: -125.100 flat angles C4'-P-C4' energy: -161.814 flat angles P-C4'-P energy: -98.545 tors. eta vs tors. theta energy: -230.444 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -2531.650875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.650875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.727914 (E_RNA) where: Base-Base interactions energy: -1823.726 where: short stacking energy: -747.117 Base-Backbone interact. energy: 2.950 local terms energy: -713.951486 where: bonds (distance) C4'-P energy: -126.780 bonds (distance) P-C4' energy: -121.062 flat angles C4'-P-C4' energy: -147.787 flat angles P-C4'-P energy: -105.508 tors. eta vs tors. theta energy: -212.813 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -2407.345044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.345044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.279045 (E_RNA) where: Base-Base interactions energy: -1721.608 where: short stacking energy: -719.320 Base-Backbone interact. energy: -3.728 local terms energy: -691.942776 where: bonds (distance) C4'-P energy: -115.597 bonds (distance) P-C4' energy: -113.077 flat angles C4'-P-C4' energy: -156.004 flat angles P-C4'-P energy: -98.136 tors. eta vs tors. theta energy: -209.128 Dist. restrs. and SS energy: 9.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -2272.506763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.506763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.225664 (E_RNA) where: Base-Base interactions energy: -1624.655 where: short stacking energy: -684.734 Base-Backbone interact. energy: -0.196 local terms energy: -655.374890 where: bonds (distance) C4'-P energy: -112.825 bonds (distance) P-C4' energy: -123.381 flat angles C4'-P-C4' energy: -126.654 flat angles P-C4'-P energy: -91.111 tors. eta vs tors. theta energy: -201.404 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -2217.056732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.056732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.569714 (E_RNA) where: Base-Base interactions energy: -1600.586 where: short stacking energy: -657.393 Base-Backbone interact. energy: 0.072 local terms energy: -622.055591 where: bonds (distance) C4'-P energy: -111.642 bonds (distance) P-C4' energy: -121.771 flat angles C4'-P-C4' energy: -134.999 flat angles P-C4'-P energy: -71.792 tors. eta vs tors. theta energy: -181.851 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: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -2076.417118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.417118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.832650 (E_RNA) where: Base-Base interactions energy: -1512.683 where: short stacking energy: -638.493 Base-Backbone interact. energy: -4.280 local terms energy: -570.869747 where: bonds (distance) C4'-P energy: -115.336 bonds (distance) P-C4' energy: -77.487 flat angles C4'-P-C4' energy: -124.926 flat angles P-C4'-P energy: -79.003 tors. eta vs tors. theta energy: -174.117 Dist. restrs. and SS energy: 11.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2760.612819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.612819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.574259 (E_RNA) where: Base-Base interactions energy: -1954.766 where: short stacking energy: -843.058 Base-Backbone interact. energy: -0.316 local terms energy: -812.492039 where: bonds (distance) C4'-P energy: -148.743 bonds (distance) P-C4' energy: -145.111 flat angles C4'-P-C4' energy: -158.658 flat angles P-C4'-P energy: -115.208 tors. eta vs tors. theta energy: -244.773 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2742.956964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.956964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.483784 (E_RNA) where: Base-Base interactions energy: -1950.531 where: short stacking energy: -786.344 Base-Backbone interact. energy: -3.769 local terms energy: -792.184091 where: bonds (distance) C4'-P energy: -145.334 bonds (distance) P-C4' energy: -150.688 flat angles C4'-P-C4' energy: -169.508 flat angles P-C4'-P energy: -101.960 tors. eta vs tors. theta energy: -224.694 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2666.923347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.923347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.346397 (E_RNA) where: Base-Base interactions energy: -1902.662 where: short stacking energy: -813.530 Base-Backbone interact. energy: -2.713 local terms energy: -762.971407 where: bonds (distance) C4'-P energy: -124.740 bonds (distance) P-C4' energy: -131.643 flat angles C4'-P-C4' energy: -165.909 flat angles P-C4'-P energy: -106.358 tors. eta vs tors. theta energy: -234.321 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2600.691211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.691211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.089130 (E_RNA) where: Base-Base interactions energy: -1850.832 where: short stacking energy: -775.168 Base-Backbone interact. energy: -1.100 local terms energy: -751.157063 where: bonds (distance) C4'-P energy: -143.571 bonds (distance) P-C4' energy: -126.752 flat angles C4'-P-C4' energy: -155.006 flat angles P-C4'-P energy: -103.913 tors. eta vs tors. theta energy: -221.915 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -2546.574091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.574091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.360315 (E_RNA) where: Base-Base interactions energy: -1845.301 where: short stacking energy: -755.692 Base-Backbone interact. energy: -2.407 local terms energy: -703.652211 where: bonds (distance) C4'-P energy: -110.169 bonds (distance) P-C4' energy: -124.152 flat angles C4'-P-C4' energy: -150.390 flat angles P-C4'-P energy: -96.968 tors. eta vs tors. theta energy: -221.973 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -2502.246635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.246635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.144648 (E_RNA) where: Base-Base interactions energy: -1804.387 where: short stacking energy: -747.084 Base-Backbone interact. energy: 0.051 local terms energy: -702.808333 where: bonds (distance) C4'-P energy: -130.518 bonds (distance) P-C4' energy: -128.791 flat angles C4'-P-C4' energy: -145.646 flat angles P-C4'-P energy: -72.144 tors. eta vs tors. theta energy: -225.710 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: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -2403.219604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.219604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.252962 (E_RNA) where: Base-Base interactions energy: -1698.950 where: short stacking energy: -714.517 Base-Backbone interact. energy: -2.660 local terms energy: -709.642483 where: bonds (distance) C4'-P energy: -124.751 bonds (distance) P-C4' energy: -107.290 flat angles C4'-P-C4' energy: -166.294 flat angles P-C4'-P energy: -100.675 tors. eta vs tors. theta energy: -210.633 Dist. restrs. and SS energy: 8.033 (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: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -2243.933640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.933640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.489262 (E_RNA) where: Base-Base interactions energy: -1623.366 where: short stacking energy: -666.491 Base-Backbone interact. energy: 0.607 local terms energy: -630.730536 where: bonds (distance) C4'-P energy: -100.538 bonds (distance) P-C4' energy: -119.661 flat angles C4'-P-C4' energy: -152.657 flat angles P-C4'-P energy: -71.568 tors. eta vs tors. theta energy: -186.307 Dist. restrs. and SS energy: 9.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -2275.093008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.093008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.979474 (E_RNA) where: Base-Base interactions energy: -1647.253 where: short stacking energy: -677.830 Base-Backbone interact. energy: -1.261 local terms energy: -633.465851 where: bonds (distance) C4'-P energy: -98.026 bonds (distance) P-C4' energy: -121.997 flat angles C4'-P-C4' energy: -133.887 flat angles P-C4'-P energy: -95.201 tors. eta vs tors. theta energy: -184.355 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -2141.348886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.348886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.781212 (E_RNA) where: Base-Base interactions energy: -1569.090 where: short stacking energy: -617.017 Base-Backbone interact. energy: -4.015 local terms energy: -580.676754 where: bonds (distance) C4'-P energy: -100.309 bonds (distance) P-C4' energy: -107.318 flat angles C4'-P-C4' energy: -116.560 flat angles P-C4'-P energy: -82.882 tors. eta vs tors. theta energy: -173.608 Dist. restrs. and SS energy: 12.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2790.316405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.316405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.812182 (E_RNA) where: Base-Base interactions energy: -1985.499 where: short stacking energy: -846.873 Base-Backbone interact. energy: -0.077 local terms energy: -812.235536 where: bonds (distance) C4'-P energy: -144.137 bonds (distance) P-C4' energy: -139.146 flat angles C4'-P-C4' energy: -164.309 flat angles P-C4'-P energy: -109.095 tors. eta vs tors. theta energy: -255.549 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2735.776388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.776388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.062862 (E_RNA) where: Base-Base interactions energy: -1967.596 where: short stacking energy: -790.469 Base-Backbone interact. energy: -2.675 local terms energy: -767.791761 where: bonds (distance) C4'-P energy: -145.424 bonds (distance) P-C4' energy: -123.552 flat angles C4'-P-C4' energy: -149.771 flat angles P-C4'-P energy: -124.022 tors. eta vs tors. theta energy: -225.022 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2664.488071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.488071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.162262 (E_RNA) where: Base-Base interactions energy: -1897.900 where: short stacking energy: -812.765 Base-Backbone interact. energy: -4.492 local terms energy: -764.770172 where: bonds (distance) C4'-P energy: -131.485 bonds (distance) P-C4' energy: -126.248 flat angles C4'-P-C4' energy: -168.232 flat angles P-C4'-P energy: -101.424 tors. eta vs tors. theta energy: -237.381 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2607.298112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.298112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.382908 (E_RNA) where: Base-Base interactions energy: -1888.732 where: short stacking energy: -790.601 Base-Backbone interact. energy: -3.207 local terms energy: -720.443590 where: bonds (distance) C4'-P energy: -115.663 bonds (distance) P-C4' energy: -134.794 flat angles C4'-P-C4' energy: -149.203 flat angles P-C4'-P energy: -105.655 tors. eta vs tors. theta energy: -215.128 Dist. restrs. and SS energy: 5.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -2535.050026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.050026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.547686 (E_RNA) where: Base-Base interactions energy: -1829.103 where: short stacking energy: -779.530 Base-Backbone interact. energy: 1.300 local terms energy: -709.744937 where: bonds (distance) C4'-P energy: -138.614 bonds (distance) P-C4' energy: -111.126 flat angles C4'-P-C4' energy: -149.398 flat angles P-C4'-P energy: -92.497 tors. eta vs tors. theta energy: -218.111 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -2474.452646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.452646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.560287 (E_RNA) where: Base-Base interactions energy: -1794.983 where: short stacking energy: -757.059 Base-Backbone interact. energy: -0.761 local terms energy: -682.815854 where: bonds (distance) C4'-P energy: -113.424 bonds (distance) P-C4' energy: -110.106 flat angles C4'-P-C4' energy: -156.520 flat angles P-C4'-P energy: -98.770 tors. eta vs tors. theta energy: -203.996 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -2407.116208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.116208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.441779 (E_RNA) where: Base-Base interactions energy: -1700.383 where: short stacking energy: -692.230 Base-Backbone interact. energy: -1.589 local terms energy: -708.469533 where: bonds (distance) C4'-P energy: -129.731 bonds (distance) P-C4' energy: -133.169 flat angles C4'-P-C4' energy: -128.276 flat angles P-C4'-P energy: -102.268 tors. eta vs tors. theta energy: -215.026 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -2244.400541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.400541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.211795 (E_RNA) where: Base-Base interactions energy: -1635.906 where: short stacking energy: -690.058 Base-Backbone interact. energy: -2.822 local terms energy: -618.483467 where: bonds (distance) C4'-P energy: -77.901 bonds (distance) P-C4' energy: -123.619 flat angles C4'-P-C4' energy: -136.765 flat angles P-C4'-P energy: -90.471 tors. eta vs tors. theta energy: -189.728 Dist. restrs. and SS energy: 12.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -2236.814044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.814044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.163397 (E_RNA) where: Base-Base interactions energy: -1628.910 where: short stacking energy: -661.877 Base-Backbone interact. energy: -1.853 local terms energy: -611.399810 where: bonds (distance) C4'-P energy: -97.410 bonds (distance) P-C4' energy: -103.386 flat angles C4'-P-C4' energy: -132.753 flat angles P-C4'-P energy: -87.151 tors. eta vs tors. theta energy: -190.700 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -2113.018593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.018593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.667979 (E_RNA) where: Base-Base interactions energy: -1535.144 where: short stacking energy: -615.559 Base-Backbone interact. energy: -3.188 local terms energy: -587.335493 where: bonds (distance) C4'-P energy: -110.612 bonds (distance) P-C4' energy: -112.975 flat angles C4'-P-C4' energy: -113.767 flat angles P-C4'-P energy: -75.335 tors. eta vs tors. theta energy: -174.647 Dist. restrs. and SS energy: 12.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2744.140373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.140373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.913929 (E_RNA) where: Base-Base interactions energy: -1953.575 where: short stacking energy: -828.884 Base-Backbone interact. energy: -0.492 local terms energy: -797.847062 where: bonds (distance) C4'-P energy: -138.171 bonds (distance) P-C4' energy: -146.289 flat angles C4'-P-C4' energy: -157.355 flat angles P-C4'-P energy: -116.530 tors. eta vs tors. theta energy: -239.502 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2722.687644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.687644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.174144 (E_RNA) where: Base-Base interactions energy: -1943.826 where: short stacking energy: -801.172 Base-Backbone interact. energy: -1.024 local terms energy: -782.324132 where: bonds (distance) C4'-P energy: -134.668 bonds (distance) P-C4' energy: -134.071 flat angles C4'-P-C4' energy: -162.263 flat angles P-C4'-P energy: -114.796 tors. eta vs tors. theta energy: -236.527 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2646.722091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.722091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.459555 (E_RNA) where: Base-Base interactions energy: -1882.021 where: short stacking energy: -803.032 Base-Backbone interact. energy: 1.617 local terms energy: -769.055960 where: bonds (distance) C4'-P energy: -130.426 bonds (distance) P-C4' energy: -134.577 flat angles C4'-P-C4' energy: -158.304 flat angles P-C4'-P energy: -96.264 tors. eta vs tors. theta energy: -249.484 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2616.728005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.728005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.724023 (E_RNA) where: Base-Base interactions energy: -1884.442 where: short stacking energy: -779.353 Base-Backbone interact. energy: -3.284 local terms energy: -733.997953 where: bonds (distance) C4'-P energy: -126.520 bonds (distance) P-C4' energy: -121.090 flat angles C4'-P-C4' energy: -157.965 flat angles P-C4'-P energy: -107.524 tors. eta vs tors. theta energy: -220.899 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -2573.607874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.607874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.942983 (E_RNA) where: Base-Base interactions energy: -1846.212 where: short stacking energy: -756.772 Base-Backbone interact. energy: -2.165 local terms energy: -728.565835 where: bonds (distance) C4'-P energy: -133.147 bonds (distance) P-C4' energy: -120.037 flat angles C4'-P-C4' energy: -150.229 flat angles P-C4'-P energy: -95.180 tors. eta vs tors. theta energy: -229.973 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -2446.212093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.212093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.760973 (E_RNA) where: Base-Base interactions energy: -1747.327 where: short stacking energy: -719.030 Base-Backbone interact. energy: -0.580 local terms energy: -704.853464 where: bonds (distance) C4'-P energy: -111.173 bonds (distance) P-C4' energy: -136.360 flat angles C4'-P-C4' energy: -147.119 flat angles P-C4'-P energy: -94.174 tors. eta vs tors. theta energy: -216.028 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: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -2400.337308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.337308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.530536 (E_RNA) where: Base-Base interactions energy: -1731.034 where: short stacking energy: -710.059 Base-Backbone interact. energy: -2.783 local terms energy: -671.713516 where: bonds (distance) C4'-P energy: -116.002 bonds (distance) P-C4' energy: -117.942 flat angles C4'-P-C4' energy: -142.575 flat angles P-C4'-P energy: -88.338 tors. eta vs tors. theta energy: -206.857 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: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -2313.715693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.715693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.572504 (E_RNA) where: Base-Base interactions energy: -1680.823 where: short stacking energy: -695.571 Base-Backbone interact. energy: -2.455 local terms energy: -637.295101 where: bonds (distance) C4'-P energy: -99.059 bonds (distance) P-C4' energy: -98.189 flat angles C4'-P-C4' energy: -143.828 flat angles P-C4'-P energy: -106.139 tors. eta vs tors. theta energy: -190.080 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: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -2193.359818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.359818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.531695 (E_RNA) where: Base-Base interactions energy: -1561.842 where: short stacking energy: -641.138 Base-Backbone interact. energy: 2.448 local terms energy: -642.138060 where: bonds (distance) C4'-P energy: -121.662 bonds (distance) P-C4' energy: -120.224 flat angles C4'-P-C4' energy: -135.704 flat angles P-C4'-P energy: -67.215 tors. eta vs tors. theta energy: -197.334 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -2130.309928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.309928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.197695 (E_RNA) where: Base-Base interactions energy: -1549.669 where: short stacking energy: -645.068 Base-Backbone interact. energy: 0.271 local terms energy: -589.799017 where: bonds (distance) C4'-P energy: -104.840 bonds (distance) P-C4' energy: -93.574 flat angles C4'-P-C4' energy: -130.941 flat angles P-C4'-P energy: -75.032 tors. eta vs tors. theta energy: -185.411 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2747.768642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.768642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.525440 (E_RNA) where: Base-Base interactions energy: -1978.980 where: short stacking energy: -835.236 Base-Backbone interact. energy: -5.020 local terms energy: -771.524713 where: bonds (distance) C4'-P energy: -131.368 bonds (distance) P-C4' energy: -138.128 flat angles C4'-P-C4' energy: -161.249 flat angles P-C4'-P energy: -103.276 tors. eta vs tors. theta energy: -237.504 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: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2741.820607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.820607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.760454 (E_RNA) where: Base-Base interactions energy: -1963.660 where: short stacking energy: -830.591 Base-Backbone interact. energy: -2.001 local terms energy: -779.099070 where: bonds (distance) C4'-P energy: -139.297 bonds (distance) P-C4' energy: -135.870 flat angles C4'-P-C4' energy: -153.546 flat angles P-C4'-P energy: -114.642 tors. eta vs tors. theta energy: -235.744 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2669.585901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.585901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.229985 (E_RNA) where: Base-Base interactions energy: -1913.308 where: short stacking energy: -814.791 Base-Backbone interact. energy: -2.949 local terms energy: -755.972179 where: bonds (distance) C4'-P energy: -121.712 bonds (distance) P-C4' energy: -137.063 flat angles C4'-P-C4' energy: -162.267 flat angles P-C4'-P energy: -99.340 tors. eta vs tors. theta energy: -235.590 Dist. restrs. and SS energy: 2.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2590.325731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.325731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.487933 (E_RNA) where: Base-Base interactions energy: -1858.316 where: short stacking energy: -791.327 Base-Backbone interact. energy: -1.952 local terms energy: -734.219844 where: bonds (distance) C4'-P energy: -127.389 bonds (distance) P-C4' energy: -132.359 flat angles C4'-P-C4' energy: -151.585 flat angles P-C4'-P energy: -85.857 tors. eta vs tors. theta energy: -237.030 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: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -2529.687390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.687390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.516530 (E_RNA) where: Base-Base interactions energy: -1800.106 where: short stacking energy: -742.259 Base-Backbone interact. energy: -2.189 local terms energy: -731.221204 where: bonds (distance) C4'-P energy: -131.511 bonds (distance) P-C4' energy: -128.715 flat angles C4'-P-C4' energy: -155.234 flat angles P-C4'-P energy: -98.616 tors. eta vs tors. theta energy: -217.145 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -2420.834141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.834141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.013848 (E_RNA) where: Base-Base interactions energy: -1719.546 where: short stacking energy: -727.084 Base-Backbone interact. energy: -3.051 local terms energy: -705.416536 where: bonds (distance) C4'-P energy: -133.475 bonds (distance) P-C4' energy: -124.909 flat angles C4'-P-C4' energy: -149.048 flat angles P-C4'-P energy: -98.630 tors. eta vs tors. theta energy: -199.354 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -2419.939480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.939480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.910393 (E_RNA) where: Base-Base interactions energy: -1772.685 where: short stacking energy: -735.741 Base-Backbone interact. energy: -2.897 local terms energy: -651.328303 where: bonds (distance) C4'-P energy: -103.417 bonds (distance) P-C4' energy: -106.221 flat angles C4'-P-C4' energy: -144.369 flat angles P-C4'-P energy: -75.732 tors. eta vs tors. theta energy: -221.589 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: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -2255.537333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.537333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.446591 (E_RNA) where: Base-Base interactions energy: -1636.238 where: short stacking energy: -659.494 Base-Backbone interact. energy: -1.198 local terms energy: -624.010127 where: bonds (distance) C4'-P energy: -113.498 bonds (distance) P-C4' energy: -117.626 flat angles C4'-P-C4' energy: -145.352 flat angles P-C4'-P energy: -56.603 tors. eta vs tors. theta energy: -190.931 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -2189.178755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.178755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.850585 (E_RNA) where: Base-Base interactions energy: -1582.080 where: short stacking energy: -663.434 Base-Backbone interact. energy: -1.994 local terms energy: -612.776639 where: bonds (distance) C4'-P energy: -92.428 bonds (distance) P-C4' energy: -118.591 flat angles C4'-P-C4' energy: -126.584 flat angles P-C4'-P energy: -88.862 tors. eta vs tors. theta energy: -186.311 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -2071.077472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.077472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.714622 (E_RNA) where: Base-Base interactions energy: -1499.884 where: short stacking energy: -611.942 Base-Backbone interact. energy: -2.409 local terms energy: -582.421673 where: bonds (distance) C4'-P energy: -96.449 bonds (distance) P-C4' energy: -110.713 flat angles C4'-P-C4' energy: -136.171 flat angles P-C4'-P energy: -64.319 tors. eta vs tors. theta energy: -174.770 Dist. restrs. and SS energy: 13.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2788.382299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.382299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.768907 (E_RNA) where: Base-Base interactions energy: -1993.340 where: short stacking energy: -846.957 Base-Backbone interact. energy: -1.001 local terms energy: -801.428537 where: bonds (distance) C4'-P energy: -135.503 bonds (distance) P-C4' energy: -132.930 flat angles C4'-P-C4' energy: -171.070 flat angles P-C4'-P energy: -116.192 tors. eta vs tors. theta energy: -245.735 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2729.209067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.209067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.365760 (E_RNA) where: Base-Base interactions energy: -1949.996 where: short stacking energy: -806.012 Base-Backbone interact. energy: -4.232 local terms energy: -778.137264 where: bonds (distance) C4'-P energy: -138.813 bonds (distance) P-C4' energy: -136.684 flat angles C4'-P-C4' energy: -156.793 flat angles P-C4'-P energy: -107.118 tors. eta vs tors. theta energy: -238.729 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2709.489527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.489527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.566924 (E_RNA) where: Base-Base interactions energy: -1933.924 where: short stacking energy: -824.165 Base-Backbone interact. energy: 0.586 local terms energy: -778.228580 where: bonds (distance) C4'-P energy: -134.297 bonds (distance) P-C4' energy: -133.137 flat angles C4'-P-C4' energy: -162.293 flat angles P-C4'-P energy: -107.461 tors. eta vs tors. theta energy: -241.040 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2601.996268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.996268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.474697 (E_RNA) where: Base-Base interactions energy: -1869.782 where: short stacking energy: -793.607 Base-Backbone interact. energy: 0.322 local terms energy: -735.014365 where: bonds (distance) C4'-P energy: -132.051 bonds (distance) P-C4' energy: -113.849 flat angles C4'-P-C4' energy: -148.214 flat angles P-C4'-P energy: -116.288 tors. eta vs tors. theta energy: -224.612 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -2518.633471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.633471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.081289 (E_RNA) where: Base-Base interactions energy: -1803.965 where: short stacking energy: -736.787 Base-Backbone interact. energy: -3.898 local terms energy: -718.218903 where: bonds (distance) C4'-P energy: -121.806 bonds (distance) P-C4' energy: -135.689 flat angles C4'-P-C4' energy: -130.200 flat angles P-C4'-P energy: -105.662 tors. eta vs tors. theta energy: -224.862 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: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -2475.782079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.782079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.635206 (E_RNA) where: Base-Base interactions energy: -1762.587 where: short stacking energy: -720.106 Base-Backbone interact. energy: 0.838 local terms energy: -717.886233 where: bonds (distance) C4'-P energy: -136.785 bonds (distance) P-C4' energy: -121.325 flat angles C4'-P-C4' energy: -155.566 flat angles P-C4'-P energy: -92.300 tors. eta vs tors. theta energy: -211.911 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -2413.465840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.465840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.214653 (E_RNA) where: Base-Base interactions energy: -1745.887 where: short stacking energy: -733.315 Base-Backbone interact. energy: -1.460 local terms energy: -669.867346 where: bonds (distance) C4'-P energy: -104.308 bonds (distance) P-C4' energy: -117.786 flat angles C4'-P-C4' energy: -144.965 flat angles P-C4'-P energy: -79.355 tors. eta vs tors. theta energy: -223.453 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -2246.581044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.581044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.626933 (E_RNA) where: Base-Base interactions energy: -1594.798 where: short stacking energy: -615.262 Base-Backbone interact. energy: -2.956 local terms energy: -658.872955 where: bonds (distance) C4'-P energy: -123.046 bonds (distance) P-C4' energy: -119.513 flat angles C4'-P-C4' energy: -135.296 flat angles P-C4'-P energy: -92.179 tors. eta vs tors. theta energy: -188.839 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: 9, replica: 1 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -2213.189011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.189011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.804507 (E_RNA) where: Base-Base interactions energy: -1612.244 where: short stacking energy: -663.268 Base-Backbone interact. energy: -5.299 local terms energy: -603.261249 where: bonds (distance) C4'-P energy: -117.687 bonds (distance) P-C4' energy: -108.996 flat angles C4'-P-C4' energy: -127.752 flat angles P-C4'-P energy: -66.803 tors. eta vs tors. theta energy: -182.024 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -2087.763991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.763991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.723698 (E_RNA) where: Base-Base interactions energy: -1503.724 where: short stacking energy: -604.199 Base-Backbone interact. energy: 2.757 local terms energy: -598.756674 where: bonds (distance) C4'-P energy: -102.928 bonds (distance) P-C4' energy: -117.634 flat angles C4'-P-C4' energy: -122.021 flat angles P-C4'-P energy: -91.970 tors. eta vs tors. theta energy: -164.204 Dist. restrs. and SS energy: 11.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2782.241444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.241444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.340116 (E_RNA) where: Base-Base interactions energy: -1985.449 where: short stacking energy: -829.587 Base-Backbone interact. energy: -1.183 local terms energy: -803.707660 where: bonds (distance) C4'-P energy: -130.838 bonds (distance) P-C4' energy: -137.949 flat angles C4'-P-C4' energy: -174.030 flat angles P-C4'-P energy: -115.212 tors. eta vs tors. theta energy: -245.679 Dist. restrs. and SS energy: 8.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2744.834285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.834285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.203867 (E_RNA) where: Base-Base interactions energy: -1964.281 where: short stacking energy: -836.732 Base-Backbone interact. energy: -0.284 local terms energy: -783.639432 where: bonds (distance) C4'-P energy: -143.231 bonds (distance) P-C4' energy: -142.669 flat angles C4'-P-C4' energy: -161.652 flat angles P-C4'-P energy: -99.967 tors. eta vs tors. theta energy: -236.120 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2674.389809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.389809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.670508 (E_RNA) where: Base-Base interactions energy: -1909.941 where: short stacking energy: -807.198 Base-Backbone interact. energy: -2.875 local terms energy: -763.854803 where: bonds (distance) C4'-P energy: -116.419 bonds (distance) P-C4' energy: -138.317 flat angles C4'-P-C4' energy: -165.001 flat angles P-C4'-P energy: -107.270 tors. eta vs tors. theta energy: -236.847 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2636.234084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.234084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.776984 (E_RNA) where: Base-Base interactions energy: -1877.635 where: short stacking energy: -777.547 Base-Backbone interact. energy: -2.159 local terms energy: -757.983273 where: bonds (distance) C4'-P energy: -141.742 bonds (distance) P-C4' energy: -128.228 flat angles C4'-P-C4' energy: -160.002 flat angles P-C4'-P energy: -108.101 tors. eta vs tors. theta energy: -219.909 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -2559.633748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.633748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.465744 (E_RNA) where: Base-Base interactions energy: -1853.012 where: short stacking energy: -773.527 Base-Backbone interact. energy: -0.418 local terms energy: -710.035067 where: bonds (distance) C4'-P energy: -129.079 bonds (distance) P-C4' energy: -124.040 flat angles C4'-P-C4' energy: -150.271 flat angles P-C4'-P energy: -89.037 tors. eta vs tors. theta energy: -217.608 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -2475.148091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.148091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.180497 (E_RNA) where: Base-Base interactions energy: -1791.485 where: short stacking energy: -749.498 Base-Backbone interact. energy: -2.196 local terms energy: -685.498839 where: bonds (distance) C4'-P energy: -100.168 bonds (distance) P-C4' energy: -112.304 flat angles C4'-P-C4' energy: -159.748 flat angles P-C4'-P energy: -104.295 tors. eta vs tors. theta energy: -208.983 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: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -2416.821129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.821129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.113587 (E_RNA) where: Base-Base interactions energy: -1751.130 where: short stacking energy: -731.846 Base-Backbone interact. energy: -0.955 local terms energy: -668.028952 where: bonds (distance) C4'-P energy: -105.734 bonds (distance) P-C4' energy: -101.662 flat angles C4'-P-C4' energy: -150.106 flat angles P-C4'-P energy: -103.677 tors. eta vs tors. theta energy: -206.850 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -2258.282565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.282565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.945044 (E_RNA) where: Base-Base interactions energy: -1633.659 where: short stacking energy: -684.088 Base-Backbone interact. energy: -1.814 local terms energy: -634.472701 where: bonds (distance) C4'-P energy: -110.996 bonds (distance) P-C4' energy: -111.432 flat angles C4'-P-C4' energy: -129.409 flat angles P-C4'-P energy: -91.497 tors. eta vs tors. theta energy: -191.139 Dist. restrs. and SS energy: 11.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -2168.855657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.855657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.602068 (E_RNA) where: Base-Base interactions energy: -1572.974 where: short stacking energy: -639.986 Base-Backbone interact. energy: -0.850 local terms energy: -599.778633 where: bonds (distance) C4'-P energy: -111.578 bonds (distance) P-C4' energy: -103.190 flat angles C4'-P-C4' energy: -135.586 flat angles P-C4'-P energy: -73.707 tors. eta vs tors. theta energy: -175.718 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -2161.461346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.461346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.894412 (E_RNA) where: Base-Base interactions energy: -1541.768 where: short stacking energy: -638.401 Base-Backbone interact. energy: -0.783 local terms energy: -627.343794 where: bonds (distance) C4'-P energy: -116.672 bonds (distance) P-C4' energy: -112.550 flat angles C4'-P-C4' energy: -120.554 flat angles P-C4'-P energy: -93.408 tors. eta vs tors. theta energy: -184.160 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2791.438765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.438765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.288288 (E_RNA) where: Base-Base interactions energy: -2014.461 where: short stacking energy: -850.529 Base-Backbone interact. energy: -2.559 local terms energy: -782.269167 where: bonds (distance) C4'-P energy: -114.068 bonds (distance) P-C4' energy: -149.399 flat angles C4'-P-C4' energy: -165.162 flat angles P-C4'-P energy: -109.295 tors. eta vs tors. theta energy: -244.346 Dist. restrs. and SS energy: 7.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2750.391031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.391031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.550035 (E_RNA) where: Base-Base interactions energy: -1939.264 where: short stacking energy: -796.356 Base-Backbone interact. energy: -3.340 local terms energy: -810.946168 where: bonds (distance) C4'-P energy: -136.926 bonds (distance) P-C4' energy: -148.150 flat angles C4'-P-C4' energy: -164.334 flat angles P-C4'-P energy: -111.653 tors. eta vs tors. theta energy: -249.883 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2688.954202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.954202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.570315 (E_RNA) where: Base-Base interactions energy: -1941.594 where: short stacking energy: -821.553 Base-Backbone interact. energy: -4.679 local terms energy: -745.297184 where: bonds (distance) C4'-P energy: -124.160 bonds (distance) P-C4' energy: -114.198 flat angles C4'-P-C4' energy: -163.795 flat angles P-C4'-P energy: -98.324 tors. eta vs tors. theta energy: -244.821 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2595.094600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.094600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.050019 (E_RNA) where: Base-Base interactions energy: -1855.209 where: short stacking energy: -764.389 Base-Backbone interact. energy: -0.825 local terms energy: -742.015874 where: bonds (distance) C4'-P energy: -137.914 bonds (distance) P-C4' energy: -111.603 flat angles C4'-P-C4' energy: -165.832 flat angles P-C4'-P energy: -106.295 tors. eta vs tors. theta energy: -220.372 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2571.269783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.269783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.902615 (E_RNA) where: Base-Base interactions energy: -1825.489 where: short stacking energy: -751.667 Base-Backbone interact. energy: 2.030 local terms energy: -753.443789 where: bonds (distance) C4'-P energy: -124.617 bonds (distance) P-C4' energy: -140.882 flat angles C4'-P-C4' energy: -156.099 flat angles P-C4'-P energy: -107.076 tors. eta vs tors. theta energy: -224.769 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -2500.835598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.835598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.128280 (E_RNA) where: Base-Base interactions energy: -1797.009 where: short stacking energy: -742.774 Base-Backbone interact. energy: -2.181 local terms energy: -705.938484 where: bonds (distance) C4'-P energy: -119.305 bonds (distance) P-C4' energy: -122.425 flat angles C4'-P-C4' energy: -154.577 flat angles P-C4'-P energy: -98.379 tors. eta vs tors. theta energy: -211.252 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -2416.222322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.222322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.776920 (E_RNA) where: Base-Base interactions energy: -1699.646 where: short stacking energy: -698.954 Base-Backbone interact. energy: -2.729 local terms energy: -718.401836 where: bonds (distance) C4'-P energy: -123.992 bonds (distance) P-C4' energy: -137.315 flat angles C4'-P-C4' energy: -148.659 flat angles P-C4'-P energy: -92.156 tors. eta vs tors. theta energy: -216.281 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -2257.777362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.777362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.196777 (E_RNA) where: Base-Base interactions energy: -1640.075 where: short stacking energy: -675.490 Base-Backbone interact. energy: 1.052 local terms energy: -633.173463 where: bonds (distance) C4'-P energy: -106.362 bonds (distance) P-C4' energy: -106.024 flat angles C4'-P-C4' energy: -136.284 flat angles P-C4'-P energy: -86.963 tors. eta vs tors. theta energy: -197.540 Dist. restrs. and SS energy: 14.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -2167.097940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.097940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.497147 (E_RNA) where: Base-Base interactions energy: -1548.793 where: short stacking energy: -616.239 Base-Backbone interact. energy: 0.066 local terms energy: -624.769900 where: bonds (distance) C4'-P energy: -112.265 bonds (distance) P-C4' energy: -110.360 flat angles C4'-P-C4' energy: -138.389 flat angles P-C4'-P energy: -78.113 tors. eta vs tors. theta energy: -185.643 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -2166.033512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.033512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.819179 (E_RNA) where: Base-Base interactions energy: -1557.084 where: short stacking energy: -629.665 Base-Backbone interact. energy: 0.433 local terms energy: -617.167942 where: bonds (distance) C4'-P energy: -117.681 bonds (distance) P-C4' energy: -84.529 flat angles C4'-P-C4' energy: -136.254 flat angles P-C4'-P energy: -85.619 tors. eta vs tors. theta energy: -193.084 Dist. restrs. and SS energy: 7.786 (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: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2799.858790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.858790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.038649 (E_RNA) where: Base-Base interactions energy: -1990.951 where: short stacking energy: -853.254 Base-Backbone interact. energy: -2.282 local terms energy: -813.805819 where: bonds (distance) C4'-P energy: -156.615 bonds (distance) P-C4' energy: -141.425 flat angles C4'-P-C4' energy: -167.254 flat angles P-C4'-P energy: -103.073 tors. eta vs tors. theta energy: -245.439 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2706.094602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.094602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.309805 (E_RNA) where: Base-Base interactions energy: -1925.512 where: short stacking energy: -793.986 Base-Backbone interact. energy: -2.550 local terms energy: -781.247280 where: bonds (distance) C4'-P energy: -146.140 bonds (distance) P-C4' energy: -123.627 flat angles C4'-P-C4' energy: -159.222 flat angles P-C4'-P energy: -119.908 tors. eta vs tors. theta energy: -232.350 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2672.845049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.845049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.833069 (E_RNA) where: Base-Base interactions energy: -1881.990 where: short stacking energy: -810.565 Base-Backbone interact. energy: -2.415 local terms energy: -790.427239 where: bonds (distance) C4'-P energy: -128.356 bonds (distance) P-C4' energy: -128.766 flat angles C4'-P-C4' energy: -174.973 flat angles P-C4'-P energy: -113.570 tors. eta vs tors. theta energy: -244.762 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2620.470988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.470988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.790538 (E_RNA) where: Base-Base interactions energy: -1865.060 where: short stacking energy: -771.194 Base-Backbone interact. energy: -0.553 local terms energy: -757.177078 where: bonds (distance) C4'-P energy: -131.432 bonds (distance) P-C4' energy: -148.090 flat angles C4'-P-C4' energy: -148.557 flat angles P-C4'-P energy: -104.941 tors. eta vs tors. theta energy: -224.158 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -2539.374947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.374947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.262029 (E_RNA) where: Base-Base interactions energy: -1823.369 where: short stacking energy: -746.377 Base-Backbone interact. energy: -2.362 local terms energy: -717.530399 where: bonds (distance) C4'-P energy: -127.778 bonds (distance) P-C4' energy: -123.945 flat angles C4'-P-C4' energy: -146.525 flat angles P-C4'-P energy: -107.242 tors. eta vs tors. theta energy: -212.040 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -2516.615595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.615595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.323125 (E_RNA) where: Base-Base interactions energy: -1811.941 where: short stacking energy: -760.444 Base-Backbone interact. energy: -0.560 local terms energy: -710.822112 where: bonds (distance) C4'-P energy: -126.925 bonds (distance) P-C4' energy: -128.970 flat angles C4'-P-C4' energy: -143.204 flat angles P-C4'-P energy: -91.301 tors. eta vs tors. theta energy: -220.422 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -2409.481857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.481857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.339101 (E_RNA) where: Base-Base interactions energy: -1741.760 where: short stacking energy: -699.887 Base-Backbone interact. energy: 0.238 local terms energy: -670.817439 where: bonds (distance) C4'-P energy: -114.799 bonds (distance) P-C4' energy: -136.298 flat angles C4'-P-C4' energy: -136.202 flat angles P-C4'-P energy: -83.383 tors. eta vs tors. theta energy: -200.135 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -2243.600666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.600666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.560088 (E_RNA) where: Base-Base interactions energy: -1614.231 where: short stacking energy: -683.190 Base-Backbone interact. energy: -2.731 local terms energy: -635.597343 where: bonds (distance) C4'-P energy: -118.433 bonds (distance) P-C4' energy: -89.438 flat angles C4'-P-C4' energy: -147.574 flat angles P-C4'-P energy: -87.266 tors. eta vs tors. theta energy: -192.886 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -2216.390430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.390430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.779178 (E_RNA) where: Base-Base interactions energy: -1609.121 where: short stacking energy: -629.725 Base-Backbone interact. energy: 0.454 local terms energy: -613.112153 where: bonds (distance) C4'-P energy: -125.375 bonds (distance) P-C4' energy: -106.915 flat angles C4'-P-C4' energy: -141.887 flat angles P-C4'-P energy: -64.940 tors. eta vs tors. theta energy: -173.995 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -2145.732283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.732283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.385894 (E_RNA) where: Base-Base interactions energy: -1556.418 where: short stacking energy: -649.363 Base-Backbone interact. energy: -0.781 local terms energy: -596.186929 where: bonds (distance) C4'-P energy: -102.920 bonds (distance) P-C4' energy: -90.877 flat angles C4'-P-C4' energy: -119.095 flat angles P-C4'-P energy: -92.137 tors. eta vs tors. theta energy: -191.159 Dist. restrs. and SS energy: 7.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2785.649194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.649194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.497208 (E_RNA) where: Base-Base interactions energy: -1983.681 where: short stacking energy: -841.207 Base-Backbone interact. energy: -1.334 local terms energy: -807.482101 where: bonds (distance) C4'-P energy: -148.185 bonds (distance) P-C4' energy: -142.191 flat angles C4'-P-C4' energy: -163.304 flat angles P-C4'-P energy: -110.299 tors. eta vs tors. theta energy: -243.503 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2708.972950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.972950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.185413 (E_RNA) where: Base-Base interactions energy: -1931.498 where: short stacking energy: -785.844 Base-Backbone interact. energy: -4.454 local terms energy: -777.233566 where: bonds (distance) C4'-P energy: -143.606 bonds (distance) P-C4' energy: -124.890 flat angles C4'-P-C4' energy: -153.747 flat angles P-C4'-P energy: -113.002 tors. eta vs tors. theta energy: -241.989 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2653.161872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.161872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.339324 (E_RNA) where: Base-Base interactions energy: -1895.373 where: short stacking energy: -780.823 Base-Backbone interact. energy: -1.878 local terms energy: -760.088628 where: bonds (distance) C4'-P energy: -126.288 bonds (distance) P-C4' energy: -143.361 flat angles C4'-P-C4' energy: -146.093 flat angles P-C4'-P energy: -108.649 tors. eta vs tors. theta energy: -235.698 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2638.482364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.482364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.499013 (E_RNA) where: Base-Base interactions energy: -1907.941 where: short stacking energy: -784.339 Base-Backbone interact. energy: -1.752 local terms energy: -733.806290 where: bonds (distance) C4'-P energy: -133.833 bonds (distance) P-C4' energy: -119.043 flat angles C4'-P-C4' energy: -153.423 flat angles P-C4'-P energy: -98.906 tors. eta vs tors. theta energy: -228.602 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -2573.957919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.957919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.739820 (E_RNA) where: Base-Base interactions energy: -1841.229 where: short stacking energy: -767.031 Base-Backbone interact. energy: 1.648 local terms energy: -736.158812 where: bonds (distance) C4'-P energy: -120.506 bonds (distance) P-C4' energy: -134.244 flat angles C4'-P-C4' energy: -138.667 flat angles P-C4'-P energy: -112.174 tors. eta vs tors. theta energy: -230.568 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -2514.214413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.214413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.154996 (E_RNA) where: Base-Base interactions energy: -1798.931 where: short stacking energy: -753.720 Base-Backbone interact. energy: -3.207 local terms energy: -716.017048 where: bonds (distance) C4'-P energy: -118.236 bonds (distance) P-C4' energy: -127.674 flat angles C4'-P-C4' energy: -150.355 flat angles P-C4'-P energy: -99.189 tors. eta vs tors. theta energy: -220.563 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -2444.105898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.105898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.457209 (E_RNA) where: Base-Base interactions energy: -1766.790 where: short stacking energy: -731.846 Base-Backbone interact. energy: -1.324 local terms energy: -679.343113 where: bonds (distance) C4'-P energy: -107.212 bonds (distance) P-C4' energy: -112.858 flat angles C4'-P-C4' energy: -159.004 flat angles P-C4'-P energy: -100.118 tors. eta vs tors. theta energy: -200.151 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: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -2231.816462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.816462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.053633 (E_RNA) where: Base-Base interactions energy: -1629.819 where: short stacking energy: -652.533 Base-Backbone interact. energy: 1.500 local terms energy: -607.735380 where: bonds (distance) C4'-P energy: -102.113 bonds (distance) P-C4' energy: -114.123 flat angles C4'-P-C4' energy: -123.904 flat angles P-C4'-P energy: -76.417 tors. eta vs tors. theta energy: -191.178 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -2207.767260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.767260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.522921 (E_RNA) where: Base-Base interactions energy: -1576.698 where: short stacking energy: -653.039 Base-Backbone interact. energy: 4.052 local terms energy: -647.876446 where: bonds (distance) C4'-P energy: -94.333 bonds (distance) P-C4' energy: -120.695 flat angles C4'-P-C4' energy: -154.387 flat angles P-C4'-P energy: -85.534 tors. eta vs tors. theta energy: -192.928 Dist. restrs. and SS energy: 12.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -2135.195272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.195272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.177790 (E_RNA) where: Base-Base interactions energy: -1526.862 where: short stacking energy: -625.985 Base-Backbone interact. energy: -2.843 local terms energy: -619.472135 where: bonds (distance) C4'-P energy: -113.427 bonds (distance) P-C4' energy: -119.880 flat angles C4'-P-C4' energy: -138.757 flat angles P-C4'-P energy: -73.946 tors. eta vs tors. theta energy: -173.463 Dist. restrs. and SS energy: 13.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2785.057473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.057473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.552545 (E_RNA) where: Base-Base interactions energy: -1984.014 where: short stacking energy: -833.451 Base-Backbone interact. energy: -2.803 local terms energy: -806.735148 where: bonds (distance) C4'-P energy: -150.717 bonds (distance) P-C4' energy: -148.381 flat angles C4'-P-C4' energy: -161.103 flat angles P-C4'-P energy: -109.121 tors. eta vs tors. theta energy: -237.413 Dist. restrs. and SS energy: 8.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2710.207608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.207608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.654045 (E_RNA) where: Base-Base interactions energy: -1929.010 where: short stacking energy: -782.754 Base-Backbone interact. energy: -0.540 local terms energy: -784.103407 where: bonds (distance) C4'-P energy: -137.552 bonds (distance) P-C4' energy: -124.393 flat angles C4'-P-C4' energy: -166.436 flat angles P-C4'-P energy: -120.247 tors. eta vs tors. theta energy: -235.476 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2677.815756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.815756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.205410 (E_RNA) where: Base-Base interactions energy: -1911.123 where: short stacking energy: -810.673 Base-Backbone interact. energy: -3.659 local terms energy: -766.423091 where: bonds (distance) C4'-P energy: -125.058 bonds (distance) P-C4' energy: -144.611 flat angles C4'-P-C4' energy: -162.840 flat angles P-C4'-P energy: -100.088 tors. eta vs tors. theta energy: -233.826 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2599.231623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.231623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.098762 (E_RNA) where: Base-Base interactions energy: -1847.414 where: short stacking energy: -771.875 Base-Backbone interact. energy: -0.899 local terms energy: -756.785814 where: bonds (distance) C4'-P energy: -127.495 bonds (distance) P-C4' energy: -140.413 flat angles C4'-P-C4' energy: -159.102 flat angles P-C4'-P energy: -97.003 tors. eta vs tors. theta energy: -232.772 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: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -2553.247585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.247585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.772361 (E_RNA) where: Base-Base interactions energy: -1842.874 where: short stacking energy: -761.585 Base-Backbone interact. energy: -1.868 local terms energy: -714.030544 where: bonds (distance) C4'-P energy: -123.049 bonds (distance) P-C4' energy: -134.304 flat angles C4'-P-C4' energy: -137.006 flat angles P-C4'-P energy: -89.021 tors. eta vs tors. theta energy: -230.650 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -2497.136559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.136559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.738917 (E_RNA) where: Base-Base interactions energy: -1776.618 where: short stacking energy: -736.096 Base-Backbone interact. energy: -2.255 local terms energy: -723.866439 where: bonds (distance) C4'-P energy: -130.204 bonds (distance) P-C4' energy: -131.713 flat angles C4'-P-C4' energy: -143.761 flat angles P-C4'-P energy: -107.168 tors. eta vs tors. theta energy: -211.020 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -2420.571871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.571871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.002442 (E_RNA) where: Base-Base interactions energy: -1754.400 where: short stacking energy: -722.041 Base-Backbone interact. energy: 1.297 local terms energy: -671.899340 where: bonds (distance) C4'-P energy: -111.648 bonds (distance) P-C4' energy: -105.947 flat angles C4'-P-C4' energy: -148.833 flat angles P-C4'-P energy: -90.105 tors. eta vs tors. theta energy: -215.367 Dist. restrs. and SS energy: 4.431 (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: 476 Temperature: 1.250000 Total energy: -2298.522339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.522339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.784465 (E_RNA) where: Base-Base interactions energy: -1658.068 where: short stacking energy: -678.546 Base-Backbone interact. energy: -0.868 local terms energy: -645.848055 where: bonds (distance) C4'-P energy: -96.937 bonds (distance) P-C4' energy: -130.930 flat angles C4'-P-C4' energy: -129.450 flat angles P-C4'-P energy: -93.682 tors. eta vs tors. theta energy: -194.849 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -2203.211532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.211532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.835840 (E_RNA) where: Base-Base interactions energy: -1586.149 where: short stacking energy: -665.987 Base-Backbone interact. energy: -0.891 local terms energy: -623.795486 where: bonds (distance) C4'-P energy: -114.143 bonds (distance) P-C4' energy: -83.530 flat angles C4'-P-C4' energy: -136.129 flat angles P-C4'-P energy: -95.236 tors. eta vs tors. theta energy: -194.758 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -2122.200750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.200750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.451220 (E_RNA) where: Base-Base interactions energy: -1558.297 where: short stacking energy: -623.727 Base-Backbone interact. energy: -0.921 local terms energy: -573.232863 where: bonds (distance) C4'-P energy: -92.490 bonds (distance) P-C4' energy: -113.963 flat angles C4'-P-C4' energy: -147.141 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -174.282 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: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2779.299225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.299225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.851013 (E_RNA) where: Base-Base interactions energy: -1993.205 where: short stacking energy: -828.133 Base-Backbone interact. energy: -4.190 local terms energy: -791.456239 where: bonds (distance) C4'-P energy: -144.877 bonds (distance) P-C4' energy: -143.702 flat angles C4'-P-C4' energy: -164.591 flat angles P-C4'-P energy: -98.352 tors. eta vs tors. theta energy: -239.934 Dist. restrs. and SS energy: 9.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2739.419901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.419901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.283350 (E_RNA) where: Base-Base interactions energy: -1939.405 where: short stacking energy: -806.884 Base-Backbone interact. energy: -2.800 local terms energy: -799.078366 where: bonds (distance) C4'-P energy: -128.110 bonds (distance) P-C4' energy: -153.471 flat angles C4'-P-C4' energy: -164.082 flat angles P-C4'-P energy: -118.323 tors. eta vs tors. theta energy: -235.092 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2654.054407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.054407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.167554 (E_RNA) where: Base-Base interactions energy: -1887.380 where: short stacking energy: -764.459 Base-Backbone interact. energy: -1.430 local terms energy: -772.358036 where: bonds (distance) C4'-P energy: -127.369 bonds (distance) P-C4' energy: -152.281 flat angles C4'-P-C4' energy: -161.070 flat angles P-C4'-P energy: -108.608 tors. eta vs tors. theta energy: -223.030 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2644.228997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.228997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.774446 (E_RNA) where: Base-Base interactions energy: -1889.768 where: short stacking energy: -767.821 Base-Backbone interact. energy: -0.904 local terms energy: -757.102513 where: bonds (distance) C4'-P energy: -128.822 bonds (distance) P-C4' energy: -123.702 flat angles C4'-P-C4' energy: -160.889 flat angles P-C4'-P energy: -112.568 tors. eta vs tors. theta energy: -231.122 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -2526.896850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.896850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.432863 (E_RNA) where: Base-Base interactions energy: -1831.867 where: short stacking energy: -749.376 Base-Backbone interact. energy: -1.635 local terms energy: -696.930533 where: bonds (distance) C4'-P energy: -104.678 bonds (distance) P-C4' energy: -134.909 flat angles C4'-P-C4' energy: -153.759 flat angles P-C4'-P energy: -87.772 tors. eta vs tors. theta energy: -215.813 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -2483.889675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.889675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.148622 (E_RNA) where: Base-Base interactions energy: -1776.380 where: short stacking energy: -706.437 Base-Backbone interact. energy: -0.940 local terms energy: -710.828483 where: bonds (distance) C4'-P energy: -118.789 bonds (distance) P-C4' energy: -128.139 flat angles C4'-P-C4' energy: -150.685 flat angles P-C4'-P energy: -99.898 tors. eta vs tors. theta energy: -213.318 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -2404.282235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.282235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.263655 (E_RNA) where: Base-Base interactions energy: -1709.658 where: short stacking energy: -711.435 Base-Backbone interact. energy: 0.337 local terms energy: -700.942578 where: bonds (distance) C4'-P energy: -138.387 bonds (distance) P-C4' energy: -125.079 flat angles C4'-P-C4' energy: -143.896 flat angles P-C4'-P energy: -91.137 tors. eta vs tors. theta energy: -202.443 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -2248.582681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.582681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.297080 (E_RNA) where: Base-Base interactions energy: -1635.885 where: short stacking energy: -665.842 Base-Backbone interact. energy: 1.515 local terms energy: -621.926984 where: bonds (distance) C4'-P energy: -88.009 bonds (distance) P-C4' energy: -126.065 flat angles C4'-P-C4' energy: -138.964 flat angles P-C4'-P energy: -88.479 tors. eta vs tors. theta energy: -180.410 Dist. restrs. and SS energy: 7.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -2219.143048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.143048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.117451 (E_RNA) where: Base-Base interactions energy: -1601.654 where: short stacking energy: -671.057 Base-Backbone interact. energy: -1.845 local terms energy: -624.617837 where: bonds (distance) C4'-P energy: -105.838 bonds (distance) P-C4' energy: -101.950 flat angles C4'-P-C4' energy: -143.795 flat angles P-C4'-P energy: -80.839 tors. eta vs tors. theta energy: -192.196 Dist. restrs. and SS energy: 8.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -2114.863983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.863983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.378917 (E_RNA) where: Base-Base interactions energy: -1532.759 where: short stacking energy: -635.697 Base-Backbone interact. energy: 0.100 local terms energy: -593.719326 where: bonds (distance) C4'-P energy: -85.168 bonds (distance) P-C4' energy: -118.857 flat angles C4'-P-C4' energy: -132.320 flat angles P-C4'-P energy: -71.153 tors. eta vs tors. theta energy: -186.220 Dist. restrs. and SS energy: 11.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2788.552646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.552646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.410885 (E_RNA) where: Base-Base interactions energy: -2013.176 where: short stacking energy: -865.754 Base-Backbone interact. energy: -1.384 local terms energy: -781.850376 where: bonds (distance) C4'-P energy: -118.001 bonds (distance) P-C4' energy: -152.648 flat angles C4'-P-C4' energy: -157.153 flat angles P-C4'-P energy: -109.487 tors. eta vs tors. theta energy: -244.562 Dist. restrs. and SS energy: 7.858 (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: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2747.927102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.927102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.837128 (E_RNA) where: Base-Base interactions energy: -1937.599 where: short stacking energy: -820.930 Base-Backbone interact. energy: -1.274 local terms energy: -813.963855 where: bonds (distance) C4'-P energy: -144.805 bonds (distance) P-C4' energy: -142.064 flat angles C4'-P-C4' energy: -167.533 flat angles P-C4'-P energy: -117.626 tors. eta vs tors. theta energy: -241.936 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2690.988292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.988292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.615782 (E_RNA) where: Base-Base interactions energy: -1934.046 where: short stacking energy: -802.111 Base-Backbone interact. energy: -3.738 local terms energy: -755.832232 where: bonds (distance) C4'-P energy: -125.087 bonds (distance) P-C4' energy: -138.513 flat angles C4'-P-C4' energy: -164.314 flat angles P-C4'-P energy: -92.960 tors. eta vs tors. theta energy: -234.958 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: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2618.029441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.029441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.475190 (E_RNA) where: Base-Base interactions energy: -1873.263 where: short stacking energy: -777.796 Base-Backbone interact. energy: -2.677 local terms energy: -748.535193 where: bonds (distance) C4'-P energy: -122.813 bonds (distance) P-C4' energy: -128.828 flat angles C4'-P-C4' energy: -158.496 flat angles P-C4'-P energy: -108.695 tors. eta vs tors. theta energy: -229.704 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: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -2501.319887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.319887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.043182 (E_RNA) where: Base-Base interactions energy: -1806.206 where: short stacking energy: -747.839 Base-Backbone interact. energy: -0.851 local terms energy: -696.986681 where: bonds (distance) C4'-P energy: -125.237 bonds (distance) P-C4' energy: -118.379 flat angles C4'-P-C4' energy: -138.200 flat angles P-C4'-P energy: -105.528 tors. eta vs tors. theta energy: -209.642 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -2484.700507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.700507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.654275 (E_RNA) where: Base-Base interactions energy: -1779.153 where: short stacking energy: -739.238 Base-Backbone interact. energy: -0.619 local terms energy: -709.881420 where: bonds (distance) C4'-P energy: -125.450 bonds (distance) P-C4' energy: -119.528 flat angles C4'-P-C4' energy: -145.720 flat angles P-C4'-P energy: -95.609 tors. eta vs tors. theta energy: -223.574 Dist. restrs. and SS energy: 4.954 (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: 478 Temperature: 1.200000 Total energy: -2414.508471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.508471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.643894 (E_RNA) where: Base-Base interactions energy: -1736.705 where: short stacking energy: -726.634 Base-Backbone interact. energy: -2.057 local terms energy: -677.882050 where: bonds (distance) C4'-P energy: -125.883 bonds (distance) P-C4' energy: -97.200 flat angles C4'-P-C4' energy: -150.302 flat angles P-C4'-P energy: -103.322 tors. eta vs tors. theta energy: -201.175 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -2285.060000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.060000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.114894 (E_RNA) where: Base-Base interactions energy: -1624.498 where: short stacking energy: -680.348 Base-Backbone interact. energy: -3.963 local terms energy: -665.654275 where: bonds (distance) C4'-P energy: -121.711 bonds (distance) P-C4' energy: -111.073 flat angles C4'-P-C4' energy: -144.565 flat angles P-C4'-P energy: -86.853 tors. eta vs tors. theta energy: -201.453 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -2226.409699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.409699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.694611 (E_RNA) where: Base-Base interactions energy: -1572.363 where: short stacking energy: -630.576 Base-Backbone interact. energy: -3.540 local terms energy: -658.791631 where: bonds (distance) C4'-P energy: -111.290 bonds (distance) P-C4' energy: -133.060 flat angles C4'-P-C4' energy: -135.380 flat angles P-C4'-P energy: -94.226 tors. eta vs tors. theta energy: -184.836 Dist. restrs. and SS energy: 8.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -2153.172628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.172628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.301868 (E_RNA) where: Base-Base interactions energy: -1532.438 where: short stacking energy: -665.354 Base-Backbone interact. energy: 0.992 local terms energy: -630.855485 where: bonds (distance) C4'-P energy: -103.969 bonds (distance) P-C4' energy: -96.004 flat angles C4'-P-C4' energy: -142.608 flat angles P-C4'-P energy: -97.763 tors. eta vs tors. theta energy: -190.512 Dist. restrs. and SS energy: 9.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2793.033877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.033877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.708771 (E_RNA) where: Base-Base interactions energy: -2011.266 where: short stacking energy: -816.612 Base-Backbone interact. energy: -2.847 local terms energy: -785.596433 where: bonds (distance) C4'-P energy: -121.790 bonds (distance) P-C4' energy: -142.603 flat angles C4'-P-C4' energy: -172.318 flat angles P-C4'-P energy: -109.792 tors. eta vs tors. theta energy: -239.093 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2705.952873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.952873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.662452 (E_RNA) where: Base-Base interactions energy: -1929.929 where: short stacking energy: -820.891 Base-Backbone interact. energy: 0.180 local terms energy: -780.912851 where: bonds (distance) C4'-P energy: -130.193 bonds (distance) P-C4' energy: -136.184 flat angles C4'-P-C4' energy: -164.657 flat angles P-C4'-P energy: -104.557 tors. eta vs tors. theta energy: -245.322 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2667.591462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.591462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.352078 (E_RNA) where: Base-Base interactions energy: -1886.730 where: short stacking energy: -793.941 Base-Backbone interact. energy: -0.985 local terms energy: -783.637434 where: bonds (distance) C4'-P energy: -130.626 bonds (distance) P-C4' energy: -148.634 flat angles C4'-P-C4' energy: -163.956 flat angles P-C4'-P energy: -103.821 tors. eta vs tors. theta energy: -236.601 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2611.305719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.305719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.635157 (E_RNA) where: Base-Base interactions energy: -1888.977 where: short stacking energy: -784.440 Base-Backbone interact. energy: -4.071 local terms energy: -722.586490 where: bonds (distance) C4'-P energy: -103.606 bonds (distance) P-C4' energy: -126.987 flat angles C4'-P-C4' energy: -166.149 flat angles P-C4'-P energy: -101.070 tors. eta vs tors. theta energy: -224.774 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -2515.583894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.583894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.088252 (E_RNA) where: Base-Base interactions energy: -1818.688 where: short stacking energy: -746.235 Base-Backbone interact. energy: -2.253 local terms energy: -699.146986 where: bonds (distance) C4'-P energy: -134.872 bonds (distance) P-C4' energy: -116.585 flat angles C4'-P-C4' energy: -145.218 flat angles P-C4'-P energy: -87.839 tors. eta vs tors. theta energy: -214.632 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: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -2479.737081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.737081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.232567 (E_RNA) where: Base-Base interactions energy: -1786.122 where: short stacking energy: -733.633 Base-Backbone interact. energy: -3.657 local terms energy: -696.453020 where: bonds (distance) C4'-P energy: -114.739 bonds (distance) P-C4' energy: -134.537 flat angles C4'-P-C4' energy: -154.687 flat angles P-C4'-P energy: -88.922 tors. eta vs tors. theta energy: -203.568 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -2396.622506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.622506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.544131 (E_RNA) where: Base-Base interactions energy: -1759.991 where: short stacking energy: -709.746 Base-Backbone interact. energy: 0.898 local terms energy: -641.451536 where: bonds (distance) C4'-P energy: -97.542 bonds (distance) P-C4' energy: -110.370 flat angles C4'-P-C4' energy: -140.108 flat angles P-C4'-P energy: -98.313 tors. eta vs tors. theta energy: -195.120 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -2322.874575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.874575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.240320 (E_RNA) where: Base-Base interactions energy: -1660.582 where: short stacking energy: -691.005 Base-Backbone interact. energy: -3.080 local terms energy: -667.578752 where: bonds (distance) C4'-P energy: -107.890 bonds (distance) P-C4' energy: -118.699 flat angles C4'-P-C4' energy: -134.109 flat angles P-C4'-P energy: -88.220 tors. eta vs tors. theta energy: -218.660 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: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -2222.362290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.362290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.539685 (E_RNA) where: Base-Base interactions energy: -1620.275 where: short stacking energy: -665.357 Base-Backbone interact. energy: 2.536 local terms energy: -611.800861 where: bonds (distance) C4'-P energy: -104.251 bonds (distance) P-C4' energy: -117.943 flat angles C4'-P-C4' energy: -136.459 flat angles P-C4'-P energy: -78.322 tors. eta vs tors. theta energy: -174.825 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: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -2151.147712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.147712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.282713 (E_RNA) where: Base-Base interactions energy: -1555.222 where: short stacking energy: -622.580 Base-Backbone interact. energy: -1.976 local terms energy: -600.084765 where: bonds (distance) C4'-P energy: -96.425 bonds (distance) P-C4' energy: -100.853 flat angles C4'-P-C4' energy: -125.726 flat angles P-C4'-P energy: -88.352 tors. eta vs tors. theta energy: -188.729 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: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2779.443425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.443425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.150190 (E_RNA) where: Base-Base interactions energy: -1989.270 where: short stacking energy: -838.760 Base-Backbone interact. energy: -5.062 local terms energy: -795.818452 where: bonds (distance) C4'-P energy: -137.410 bonds (distance) P-C4' energy: -146.042 flat angles C4'-P-C4' energy: -173.019 flat angles P-C4'-P energy: -104.887 tors. eta vs tors. theta energy: -234.460 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: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2731.350017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.350017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.857030 (E_RNA) where: Base-Base interactions energy: -1915.708 where: short stacking energy: -808.202 Base-Backbone interact. energy: -2.648 local terms energy: -817.500449 where: bonds (distance) C4'-P energy: -145.604 bonds (distance) P-C4' energy: -149.506 flat angles C4'-P-C4' energy: -161.022 flat angles P-C4'-P energy: -110.550 tors. eta vs tors. theta energy: -250.818 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2679.142350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.142350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.856689 (E_RNA) where: Base-Base interactions energy: -1897.072 where: short stacking energy: -801.439 Base-Backbone interact. energy: -1.122 local terms energy: -783.662302 where: bonds (distance) C4'-P energy: -139.285 bonds (distance) P-C4' energy: -136.157 flat angles C4'-P-C4' energy: -168.293 flat angles P-C4'-P energy: -108.104 tors. eta vs tors. theta energy: -231.824 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2598.689076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.689076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.521808 (E_RNA) where: Base-Base interactions energy: -1868.161 where: short stacking energy: -773.683 Base-Backbone interact. energy: -1.860 local terms energy: -732.501041 where: bonds (distance) C4'-P energy: -130.574 bonds (distance) P-C4' energy: -123.286 flat angles C4'-P-C4' energy: -151.458 flat angles P-C4'-P energy: -102.436 tors. eta vs tors. theta energy: -224.747 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -2568.555667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.555667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.948600 (E_RNA) where: Base-Base interactions energy: -1831.235 where: short stacking energy: -770.972 Base-Backbone interact. energy: -3.420 local terms energy: -738.293133 where: bonds (distance) C4'-P energy: -127.570 bonds (distance) P-C4' energy: -133.829 flat angles C4'-P-C4' energy: -146.505 flat angles P-C4'-P energy: -91.704 tors. eta vs tors. theta energy: -238.685 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: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -2448.193980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.193980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.045659 (E_RNA) where: Base-Base interactions energy: -1783.913 where: short stacking energy: -719.537 Base-Backbone interact. energy: -0.071 local terms energy: -668.062086 where: bonds (distance) C4'-P energy: -99.221 bonds (distance) P-C4' energy: -130.848 flat angles C4'-P-C4' energy: -143.297 flat angles P-C4'-P energy: -90.642 tors. eta vs tors. theta energy: -204.055 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -2422.092603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.092603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.428166 (E_RNA) where: Base-Base interactions energy: -1740.783 where: short stacking energy: -702.656 Base-Backbone interact. energy: -1.397 local terms energy: -684.247953 where: bonds (distance) C4'-P energy: -133.229 bonds (distance) P-C4' energy: -107.490 flat angles C4'-P-C4' energy: -148.501 flat angles P-C4'-P energy: -90.421 tors. eta vs tors. theta energy: -204.607 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -2287.395873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.395873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.416971 (E_RNA) where: Base-Base interactions energy: -1613.739 where: short stacking energy: -660.580 Base-Backbone interact. energy: -0.585 local terms energy: -686.092845 where: bonds (distance) C4'-P energy: -114.460 bonds (distance) P-C4' energy: -131.064 flat angles C4'-P-C4' energy: -142.858 flat angles P-C4'-P energy: -100.185 tors. eta vs tors. theta energy: -197.527 Dist. restrs. and SS energy: 13.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -2192.640451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.640451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.352353 (E_RNA) where: Base-Base interactions energy: -1584.189 where: short stacking energy: -641.121 Base-Backbone interact. energy: 0.164 local terms energy: -620.327447 where: bonds (distance) C4'-P energy: -102.415 bonds (distance) P-C4' energy: -120.008 flat angles C4'-P-C4' energy: -130.517 flat angles P-C4'-P energy: -81.961 tors. eta vs tors. theta energy: -185.426 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: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -2169.968123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.968123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.337333 (E_RNA) where: Base-Base interactions energy: -1568.776 where: short stacking energy: -641.387 Base-Backbone interact. energy: -0.467 local terms energy: -610.094318 where: bonds (distance) C4'-P energy: -111.897 bonds (distance) P-C4' energy: -107.347 flat angles C4'-P-C4' energy: -115.635 flat angles P-C4'-P energy: -90.569 tors. eta vs tors. theta energy: -184.646 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: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2782.576665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.576665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.935268 (E_RNA) where: Base-Base interactions energy: -1990.605 where: short stacking energy: -838.833 Base-Backbone interact. energy: -4.160 local terms energy: -796.170254 where: bonds (distance) C4'-P energy: -132.353 bonds (distance) P-C4' energy: -158.673 flat angles C4'-P-C4' energy: -163.572 flat angles P-C4'-P energy: -107.857 tors. eta vs tors. theta energy: -233.715 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2743.238366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.238366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.683920 (E_RNA) where: Base-Base interactions energy: -1930.218 where: short stacking energy: -817.948 Base-Backbone interact. energy: -4.804 local terms energy: -810.661711 where: bonds (distance) C4'-P energy: -151.210 bonds (distance) P-C4' energy: -140.241 flat angles C4'-P-C4' energy: -167.971 flat angles P-C4'-P energy: -109.470 tors. eta vs tors. theta energy: -241.769 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2694.476234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.476234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.567950 (E_RNA) where: Base-Base interactions energy: -1952.532 where: short stacking energy: -827.964 Base-Backbone interact. energy: -1.932 local terms energy: -744.103448 where: bonds (distance) C4'-P energy: -122.492 bonds (distance) P-C4' energy: -125.150 flat angles C4'-P-C4' energy: -157.554 flat angles P-C4'-P energy: -107.228 tors. eta vs tors. theta energy: -231.680 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2590.988402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.988402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.264885 (E_RNA) where: Base-Base interactions energy: -1849.348 where: short stacking energy: -763.181 Base-Backbone interact. energy: -1.705 local terms energy: -746.211280 where: bonds (distance) C4'-P energy: -118.349 bonds (distance) P-C4' energy: -137.921 flat angles C4'-P-C4' energy: -160.041 flat angles P-C4'-P energy: -104.929 tors. eta vs tors. theta energy: -224.972 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -2542.637106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.637106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.431527 (E_RNA) where: Base-Base interactions energy: -1842.073 where: short stacking energy: -746.054 Base-Backbone interact. energy: -1.027 local terms energy: -701.330688 where: bonds (distance) C4'-P energy: -116.334 bonds (distance) P-C4' energy: -105.664 flat angles C4'-P-C4' energy: -166.150 flat angles P-C4'-P energy: -94.456 tors. eta vs tors. theta energy: -218.725 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -2451.716476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.716476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.839018 (E_RNA) where: Base-Base interactions energy: -1734.634 where: short stacking energy: -709.500 Base-Backbone interact. energy: -3.533 local terms energy: -718.671354 where: bonds (distance) C4'-P energy: -119.736 bonds (distance) P-C4' energy: -144.022 flat angles C4'-P-C4' energy: -152.617 flat angles P-C4'-P energy: -99.832 tors. eta vs tors. theta energy: -202.464 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -2398.396057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.396057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.421046 (E_RNA) where: Base-Base interactions energy: -1714.860 where: short stacking energy: -705.731 Base-Backbone interact. energy: -2.824 local terms energy: -685.737007 where: bonds (distance) C4'-P energy: -116.709 bonds (distance) P-C4' energy: -129.777 flat angles C4'-P-C4' energy: -144.264 flat angles P-C4'-P energy: -91.819 tors. eta vs tors. theta energy: -203.168 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -2316.013158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.013158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.642274 (E_RNA) where: Base-Base interactions energy: -1645.649 where: short stacking energy: -685.579 Base-Backbone interact. energy: -0.261 local terms energy: -683.732874 where: bonds (distance) C4'-P energy: -104.519 bonds (distance) P-C4' energy: -123.315 flat angles C4'-P-C4' energy: -149.955 flat angles P-C4'-P energy: -96.393 tors. eta vs tors. theta energy: -209.551 Dist. restrs. and SS energy: 13.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -2192.004526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.004526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.820839 (E_RNA) where: Base-Base interactions energy: -1588.373 where: short stacking energy: -652.196 Base-Backbone interact. energy: 1.443 local terms energy: -612.891093 where: bonds (distance) C4'-P energy: -106.645 bonds (distance) P-C4' energy: -116.753 flat angles C4'-P-C4' energy: -135.509 flat angles P-C4'-P energy: -69.459 tors. eta vs tors. theta energy: -184.526 Dist. restrs. and SS energy: 7.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -2139.064930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.064930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.087472 (E_RNA) where: Base-Base interactions energy: -1530.359 where: short stacking energy: -629.256 Base-Backbone interact. energy: 0.480 local terms energy: -616.207982 where: bonds (distance) C4'-P energy: -90.202 bonds (distance) P-C4' energy: -126.262 flat angles C4'-P-C4' energy: -133.323 flat angles P-C4'-P energy: -84.846 tors. eta vs tors. theta energy: -181.575 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: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2780.831840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.831840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.314512 (E_RNA) where: Base-Base interactions energy: -1965.683 where: short stacking energy: -814.981 Base-Backbone interact. energy: -2.951 local terms energy: -819.680500 where: bonds (distance) C4'-P energy: -141.687 bonds (distance) P-C4' energy: -148.662 flat angles C4'-P-C4' energy: -175.957 flat angles P-C4'-P energy: -115.104 tors. eta vs tors. theta energy: -238.271 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2710.278366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.278366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.839002 (E_RNA) where: Base-Base interactions energy: -1935.691 where: short stacking energy: -820.541 Base-Backbone interact. energy: -0.152 local terms energy: -777.996070 where: bonds (distance) C4'-P energy: -150.547 bonds (distance) P-C4' energy: -126.072 flat angles C4'-P-C4' energy: -164.304 flat angles P-C4'-P energy: -108.567 tors. eta vs tors. theta energy: -228.506 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2683.093958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.093958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.467226 (E_RNA) where: Base-Base interactions energy: -1936.140 where: short stacking energy: -807.449 Base-Backbone interact. energy: 1.721 local terms energy: -752.048546 where: bonds (distance) C4'-P energy: -137.500 bonds (distance) P-C4' energy: -122.964 flat angles C4'-P-C4' energy: -163.434 flat angles P-C4'-P energy: -102.686 tors. eta vs tors. theta energy: -225.465 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2611.431065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.431065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.483162 (E_RNA) where: Base-Base interactions energy: -1870.196 where: short stacking energy: -762.920 Base-Backbone interact. energy: -2.655 local terms energy: -743.631537 where: bonds (distance) C4'-P energy: -127.839 bonds (distance) P-C4' energy: -138.983 flat angles C4'-P-C4' energy: -157.457 flat angles P-C4'-P energy: -97.383 tors. eta vs tors. theta energy: -221.969 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -2555.786411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.786411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.448685 (E_RNA) where: Base-Base interactions energy: -1825.077 where: short stacking energy: -759.923 Base-Backbone interact. energy: 0.728 local terms energy: -737.100342 where: bonds (distance) C4'-P energy: -119.202 bonds (distance) P-C4' energy: -136.899 flat angles C4'-P-C4' energy: -169.128 flat angles P-C4'-P energy: -86.462 tors. eta vs tors. theta energy: -225.410 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: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -2461.664279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.664279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.444544 (E_RNA) where: Base-Base interactions energy: -1779.829 where: short stacking energy: -722.837 Base-Backbone interact. energy: -2.370 local terms energy: -683.245578 where: bonds (distance) C4'-P energy: -130.353 bonds (distance) P-C4' energy: -113.110 flat angles C4'-P-C4' energy: -148.959 flat angles P-C4'-P energy: -90.710 tors. eta vs tors. theta energy: -200.113 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -2402.414914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.414914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.256589 (E_RNA) where: Base-Base interactions energy: -1723.377 where: short stacking energy: -698.920 Base-Backbone interact. energy: -1.941 local terms energy: -681.939059 where: bonds (distance) C4'-P energy: -108.210 bonds (distance) P-C4' energy: -131.808 flat angles C4'-P-C4' energy: -148.795 flat angles P-C4'-P energy: -94.155 tors. eta vs tors. theta energy: -198.970 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -2338.822420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.822420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.615632 (E_RNA) where: Base-Base interactions energy: -1693.876 where: short stacking energy: -715.933 Base-Backbone interact. energy: -1.601 local terms energy: -650.137942 where: bonds (distance) C4'-P energy: -93.611 bonds (distance) P-C4' energy: -116.058 flat angles C4'-P-C4' energy: -155.685 flat angles P-C4'-P energy: -63.008 tors. eta vs tors. theta energy: -221.776 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: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -2206.849928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.849928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.099866 (E_RNA) where: Base-Base interactions energy: -1591.430 where: short stacking energy: -647.611 Base-Backbone interact. energy: -4.148 local terms energy: -619.521226 where: bonds (distance) C4'-P energy: -110.077 bonds (distance) P-C4' energy: -127.632 flat angles C4'-P-C4' energy: -127.504 flat angles P-C4'-P energy: -84.688 tors. eta vs tors. theta energy: -169.620 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -2155.666275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.666275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.380002 (E_RNA) where: Base-Base interactions energy: -1596.791 where: short stacking energy: -676.111 Base-Backbone interact. energy: -2.092 local terms energy: -568.496849 where: bonds (distance) C4'-P energy: -96.130 bonds (distance) P-C4' energy: -90.388 flat angles C4'-P-C4' energy: -123.110 flat angles P-C4'-P energy: -85.619 tors. eta vs tors. theta energy: -173.249 Dist. restrs. and SS energy: 11.714 (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: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2776.911260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.911260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.483968 (E_RNA) where: Base-Base interactions energy: -1985.803 where: short stacking energy: -837.800 Base-Backbone interact. energy: -3.128 local terms energy: -795.552327 where: bonds (distance) C4'-P energy: -132.241 bonds (distance) P-C4' energy: -132.999 flat angles C4'-P-C4' energy: -171.350 flat angles P-C4'-P energy: -122.890 tors. eta vs tors. theta energy: -236.072 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: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2725.262586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.262586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.315881 (E_RNA) where: Base-Base interactions energy: -1914.321 where: short stacking energy: -810.756 Base-Backbone interact. energy: -1.090 local terms energy: -812.904372 where: bonds (distance) C4'-P energy: -139.383 bonds (distance) P-C4' energy: -140.966 flat angles C4'-P-C4' energy: -171.540 flat angles P-C4'-P energy: -117.138 tors. eta vs tors. theta energy: -243.877 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2657.762784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.762784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.327677 (E_RNA) where: Base-Base interactions energy: -1915.382 where: short stacking energy: -802.928 Base-Backbone interact. energy: -1.921 local terms energy: -746.024256 where: bonds (distance) C4'-P energy: -123.119 bonds (distance) P-C4' energy: -135.611 flat angles C4'-P-C4' energy: -156.109 flat angles P-C4'-P energy: -107.878 tors. eta vs tors. theta energy: -223.307 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2586.034843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.034843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.941118 (E_RNA) where: Base-Base interactions energy: -1845.916 where: short stacking energy: -752.301 Base-Backbone interact. energy: 1.448 local terms energy: -745.473867 where: bonds (distance) C4'-P energy: -135.984 bonds (distance) P-C4' energy: -137.121 flat angles C4'-P-C4' energy: -148.051 flat angles P-C4'-P energy: -104.493 tors. eta vs tors. theta energy: -219.825 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: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2591.703735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.703735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.622174 (E_RNA) where: Base-Base interactions energy: -1866.618 where: short stacking energy: -804.408 Base-Backbone interact. energy: -2.329 local terms energy: -727.674936 where: bonds (distance) C4'-P energy: -120.804 bonds (distance) P-C4' energy: -124.148 flat angles C4'-P-C4' energy: -149.066 flat angles P-C4'-P energy: -98.788 tors. eta vs tors. theta energy: -234.869 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -2456.933461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.933461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.636298 (E_RNA) where: Base-Base interactions energy: -1760.761 where: short stacking energy: -710.383 Base-Backbone interact. energy: 0.728 local terms energy: -700.603314 where: bonds (distance) C4'-P energy: -108.429 bonds (distance) P-C4' energy: -130.010 flat angles C4'-P-C4' energy: -149.842 flat angles P-C4'-P energy: -97.847 tors. eta vs tors. theta energy: -214.475 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -2421.800468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.800468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.554794 (E_RNA) where: Base-Base interactions energy: -1749.147 where: short stacking energy: -732.187 Base-Backbone interact. energy: -1.336 local terms energy: -677.071885 where: bonds (distance) C4'-P energy: -100.156 bonds (distance) P-C4' energy: -122.857 flat angles C4'-P-C4' energy: -147.523 flat angles P-C4'-P energy: -90.482 tors. eta vs tors. theta energy: -216.054 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -2327.295426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.295426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.979781 (E_RNA) where: Base-Base interactions energy: -1661.315 where: short stacking energy: -687.962 Base-Backbone interact. energy: -1.966 local terms energy: -672.698371 where: bonds (distance) C4'-P energy: -128.445 bonds (distance) P-C4' energy: -118.975 flat angles C4'-P-C4' energy: -138.847 flat angles P-C4'-P energy: -80.286 tors. eta vs tors. theta energy: -206.145 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: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -2182.813419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.813419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.720899 (E_RNA) where: Base-Base interactions energy: -1598.351 where: short stacking energy: -618.559 Base-Backbone interact. energy: -0.201 local terms energy: -591.168521 where: bonds (distance) C4'-P energy: -105.211 bonds (distance) P-C4' energy: -104.592 flat angles C4'-P-C4' energy: -136.951 flat angles P-C4'-P energy: -70.827 tors. eta vs tors. theta energy: -173.587 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -2173.501049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.501049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.182068 (E_RNA) where: Base-Base interactions energy: -1579.616 where: short stacking energy: -654.716 Base-Backbone interact. energy: 1.129 local terms energy: -604.694933 where: bonds (distance) C4'-P energy: -93.442 bonds (distance) P-C4' energy: -116.937 flat angles C4'-P-C4' energy: -132.782 flat angles P-C4'-P energy: -68.865 tors. eta vs tors. theta energy: -192.668 Dist. restrs. and SS energy: 9.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2764.875066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.875066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.399535 (E_RNA) where: Base-Base interactions energy: -1966.686 where: short stacking energy: -832.629 Base-Backbone interact. energy: -4.154 local terms energy: -797.559142 where: bonds (distance) C4'-P energy: -134.017 bonds (distance) P-C4' energy: -135.189 flat angles C4'-P-C4' energy: -171.106 flat angles P-C4'-P energy: -122.709 tors. eta vs tors. theta energy: -234.537 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2739.274635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.274635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.038145 (E_RNA) where: Base-Base interactions energy: -1945.960 where: short stacking energy: -823.077 Base-Backbone interact. energy: -1.297 local terms energy: -800.781080 where: bonds (distance) C4'-P energy: -138.857 bonds (distance) P-C4' energy: -143.528 flat angles C4'-P-C4' energy: -165.641 flat angles P-C4'-P energy: -120.238 tors. eta vs tors. theta energy: -232.517 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: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2650.360762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.360762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.212754 (E_RNA) where: Base-Base interactions energy: -1892.919 where: short stacking energy: -783.936 Base-Backbone interact. energy: -5.023 local terms energy: -756.271234 where: bonds (distance) C4'-P energy: -141.926 bonds (distance) P-C4' energy: -117.394 flat angles C4'-P-C4' energy: -160.583 flat angles P-C4'-P energy: -109.560 tors. eta vs tors. theta energy: -226.808 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2609.141314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.141314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.713440 (E_RNA) where: Base-Base interactions energy: -1861.076 where: short stacking energy: -763.863 Base-Backbone interact. energy: -3.228 local terms energy: -749.409515 where: bonds (distance) C4'-P energy: -147.120 bonds (distance) P-C4' energy: -121.646 flat angles C4'-P-C4' energy: -160.771 flat angles P-C4'-P energy: -104.706 tors. eta vs tors. theta energy: -215.166 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2587.079142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.079142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.844810 (E_RNA) where: Base-Base interactions energy: -1841.025 where: short stacking energy: -781.560 Base-Backbone interact. energy: -2.188 local terms energy: -747.631837 where: bonds (distance) C4'-P energy: -114.315 bonds (distance) P-C4' energy: -124.664 flat angles C4'-P-C4' energy: -169.506 flat angles P-C4'-P energy: -109.644 tors. eta vs tors. theta energy: -229.502 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -2450.874519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.874519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.169933 (E_RNA) where: Base-Base interactions energy: -1762.047 where: short stacking energy: -729.235 Base-Backbone interact. energy: -6.376 local terms energy: -686.746719 where: bonds (distance) C4'-P energy: -123.055 bonds (distance) P-C4' energy: -116.367 flat angles C4'-P-C4' energy: -150.784 flat angles P-C4'-P energy: -88.421 tors. eta vs tors. theta energy: -208.120 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -2391.548308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.548308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.772714 (E_RNA) where: Base-Base interactions energy: -1694.311 where: short stacking energy: -717.732 Base-Backbone interact. energy: -2.658 local terms energy: -698.804172 where: bonds (distance) C4'-P energy: -121.387 bonds (distance) P-C4' energy: -138.405 flat angles C4'-P-C4' energy: -135.477 flat angles P-C4'-P energy: -96.635 tors. eta vs tors. theta energy: -206.900 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -2304.577462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.577462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.648163 (E_RNA) where: Base-Base interactions energy: -1655.318 where: short stacking energy: -668.038 Base-Backbone interact. energy: -3.074 local terms energy: -652.256541 where: bonds (distance) C4'-P energy: -109.278 bonds (distance) P-C4' energy: -118.889 flat angles C4'-P-C4' energy: -152.816 flat angles P-C4'-P energy: -93.001 tors. eta vs tors. theta energy: -178.272 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: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -2238.662743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.662743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.279119 (E_RNA) where: Base-Base interactions energy: -1606.423 where: short stacking energy: -665.935 Base-Backbone interact. energy: 2.561 local terms energy: -645.417839 where: bonds (distance) C4'-P energy: -116.453 bonds (distance) P-C4' energy: -106.362 flat angles C4'-P-C4' energy: -134.937 flat angles P-C4'-P energy: -89.606 tors. eta vs tors. theta energy: -198.060 Dist. restrs. and SS energy: 10.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -2157.347848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.347848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.229732 (E_RNA) where: Base-Base interactions energy: -1574.099 where: short stacking energy: -653.831 Base-Backbone interact. energy: -1.420 local terms energy: -591.710862 where: bonds (distance) C4'-P energy: -102.322 bonds (distance) P-C4' energy: -104.907 flat angles C4'-P-C4' energy: -120.554 flat angles P-C4'-P energy: -81.439 tors. eta vs tors. theta energy: -182.488 Dist. restrs. and SS energy: 9.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2805.439360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.439360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.218522 (E_RNA) where: Base-Base interactions energy: -1996.602 where: short stacking energy: -851.163 Base-Backbone interact. energy: -0.739 local terms energy: -811.876728 where: bonds (distance) C4'-P energy: -144.718 bonds (distance) P-C4' energy: -147.042 flat angles C4'-P-C4' energy: -169.181 flat angles P-C4'-P energy: -103.093 tors. eta vs tors. theta energy: -247.842 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2690.070978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.070978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.516208 (E_RNA) where: Base-Base interactions energy: -1930.693 where: short stacking energy: -792.641 Base-Backbone interact. energy: -3.263 local terms energy: -764.560320 where: bonds (distance) C4'-P energy: -121.458 bonds (distance) P-C4' energy: -136.456 flat angles C4'-P-C4' energy: -163.513 flat angles P-C4'-P energy: -111.863 tors. eta vs tors. theta energy: -231.270 Dist. restrs. and SS energy: 8.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2648.995380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.995380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.483569 (E_RNA) where: Base-Base interactions energy: -1891.248 where: short stacking energy: -772.273 Base-Backbone interact. energy: -1.096 local terms energy: -758.139311 where: bonds (distance) C4'-P energy: -126.429 bonds (distance) P-C4' energy: -136.982 flat angles C4'-P-C4' energy: -166.172 flat angles P-C4'-P energy: -111.177 tors. eta vs tors. theta energy: -217.380 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2630.130404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.130404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.755381 (E_RNA) where: Base-Base interactions energy: -1886.733 where: short stacking energy: -780.392 Base-Backbone interact. energy: -0.454 local terms energy: -746.568231 where: bonds (distance) C4'-P energy: -122.641 bonds (distance) P-C4' energy: -129.747 flat angles C4'-P-C4' energy: -163.960 flat angles P-C4'-P energy: -105.498 tors. eta vs tors. theta energy: -224.723 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2537.479205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.479205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.962788 (E_RNA) where: Base-Base interactions energy: -1819.875 where: short stacking energy: -772.426 Base-Backbone interact. energy: -2.280 local terms energy: -718.807972 where: bonds (distance) C4'-P energy: -129.001 bonds (distance) P-C4' energy: -117.999 flat angles C4'-P-C4' energy: -133.420 flat angles P-C4'-P energy: -98.397 tors. eta vs tors. theta energy: -239.992 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -2481.347966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.347966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.703324 (E_RNA) where: Base-Base interactions energy: -1770.464 where: short stacking energy: -742.874 Base-Backbone interact. energy: -2.166 local terms energy: -711.072956 where: bonds (distance) C4'-P energy: -118.471 bonds (distance) P-C4' energy: -130.865 flat angles C4'-P-C4' energy: -163.292 flat angles P-C4'-P energy: -77.819 tors. eta vs tors. theta energy: -220.626 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -2415.326328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.326328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.715791 (E_RNA) where: Base-Base interactions energy: -1726.006 where: short stacking energy: -710.199 Base-Backbone interact. energy: 2.329 local terms energy: -697.038039 where: bonds (distance) C4'-P energy: -108.430 bonds (distance) P-C4' energy: -130.861 flat angles C4'-P-C4' energy: -145.217 flat angles P-C4'-P energy: -98.720 tors. eta vs tors. theta energy: -213.810 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -2293.153738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.153738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.931226 (E_RNA) where: Base-Base interactions energy: -1665.601 where: short stacking energy: -674.688 Base-Backbone interact. energy: -0.237 local terms energy: -637.092564 where: bonds (distance) C4'-P energy: -103.845 bonds (distance) P-C4' energy: -98.101 flat angles C4'-P-C4' energy: -147.383 flat angles P-C4'-P energy: -93.338 tors. eta vs tors. theta energy: -194.425 Dist. restrs. and SS energy: 9.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -2235.096640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.096640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.617304 (E_RNA) where: Base-Base interactions energy: -1602.483 where: short stacking energy: -646.933 Base-Backbone interact. energy: 0.455 local terms energy: -643.589469 where: bonds (distance) C4'-P energy: -106.840 bonds (distance) P-C4' energy: -110.824 flat angles C4'-P-C4' energy: -159.148 flat angles P-C4'-P energy: -84.859 tors. eta vs tors. theta energy: -181.919 Dist. restrs. and SS energy: 10.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -2080.049790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.049790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.370638 (E_RNA) where: Base-Base interactions energy: -1504.289 where: short stacking energy: -593.885 Base-Backbone interact. energy: -2.025 local terms energy: -584.056410 where: bonds (distance) C4'-P energy: -111.677 bonds (distance) P-C4' energy: -114.535 flat angles C4'-P-C4' energy: -116.451 flat angles P-C4'-P energy: -79.645 tors. eta vs tors. theta energy: -161.749 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: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2793.333956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.333956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.416641 (E_RNA) where: Base-Base interactions energy: -1994.444 where: short stacking energy: -836.847 Base-Backbone interact. energy: -4.798 local terms energy: -797.175630 where: bonds (distance) C4'-P energy: -125.577 bonds (distance) P-C4' energy: -147.050 flat angles C4'-P-C4' energy: -170.532 flat angles P-C4'-P energy: -113.533 tors. eta vs tors. theta energy: -240.484 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -2737.891851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.891851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.745062 (E_RNA) where: Base-Base interactions energy: -1957.521 where: short stacking energy: -806.711 Base-Backbone interact. energy: -2.413 local terms energy: -786.810933 where: bonds (distance) C4'-P energy: -136.667 bonds (distance) P-C4' energy: -145.627 flat angles C4'-P-C4' energy: -165.877 flat angles P-C4'-P energy: -104.533 tors. eta vs tors. theta energy: -234.107 Dist. restrs. and SS energy: 8.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2655.446182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.446182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.245093 (E_RNA) where: Base-Base interactions energy: -1901.777 where: short stacking energy: -795.141 Base-Backbone interact. energy: -2.104 local terms energy: -753.363998 where: bonds (distance) C4'-P energy: -128.701 bonds (distance) P-C4' energy: -131.642 flat angles C4'-P-C4' energy: -157.699 flat angles P-C4'-P energy: -107.630 tors. eta vs tors. theta energy: -227.692 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2611.248938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.248938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.742227 (E_RNA) where: Base-Base interactions energy: -1868.417 where: short stacking energy: -764.593 Base-Backbone interact. energy: -3.441 local terms energy: -744.884197 where: bonds (distance) C4'-P energy: -119.304 bonds (distance) P-C4' energy: -154.446 flat angles C4'-P-C4' energy: -150.200 flat angles P-C4'-P energy: -93.170 tors. eta vs tors. theta energy: -227.764 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -2554.638810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.638810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.561280 (E_RNA) where: Base-Base interactions energy: -1815.933 where: short stacking energy: -761.178 Base-Backbone interact. energy: -4.851 local terms energy: -737.778166 where: bonds (distance) C4'-P energy: -136.206 bonds (distance) P-C4' energy: -120.220 flat angles C4'-P-C4' energy: -155.098 flat angles P-C4'-P energy: -95.478 tors. eta vs tors. theta energy: -230.777 Dist. restrs. and SS energy: 3.922 (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: 486 Temperature: 1.150000 Total energy: -2428.562092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.562092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.232093 (E_RNA) where: Base-Base interactions energy: -1740.814 where: short stacking energy: -732.110 Base-Backbone interact. energy: 1.165 local terms energy: -692.582909 where: bonds (distance) C4'-P energy: -118.941 bonds (distance) P-C4' energy: -105.101 flat angles C4'-P-C4' energy: -165.150 flat angles P-C4'-P energy: -98.071 tors. eta vs tors. theta energy: -205.320 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -2430.877882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.877882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.942114 (E_RNA) where: Base-Base interactions energy: -1736.349 where: short stacking energy: -701.166 Base-Backbone interact. energy: -2.695 local terms energy: -695.898906 where: bonds (distance) C4'-P energy: -114.474 bonds (distance) P-C4' energy: -132.160 flat angles C4'-P-C4' energy: -141.579 flat angles P-C4'-P energy: -88.602 tors. eta vs tors. theta energy: -219.084 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: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -2278.895543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.895543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.927596 (E_RNA) where: Base-Base interactions energy: -1630.516 where: short stacking energy: -670.869 Base-Backbone interact. energy: -1.210 local terms energy: -657.202169 where: bonds (distance) C4'-P energy: -103.135 bonds (distance) P-C4' energy: -109.518 flat angles C4'-P-C4' energy: -137.132 flat angles P-C4'-P energy: -98.991 tors. eta vs tors. theta energy: -208.427 Dist. restrs. and SS energy: 10.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -2224.030656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.030656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.197435 (E_RNA) where: Base-Base interactions energy: -1613.483 where: short stacking energy: -670.944 Base-Backbone interact. energy: 0.375 local terms energy: -617.088876 where: bonds (distance) C4'-P energy: -93.142 bonds (distance) P-C4' energy: -121.367 flat angles C4'-P-C4' energy: -125.744 flat angles P-C4'-P energy: -74.965 tors. eta vs tors. theta energy: -201.871 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -2070.157448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.157448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.525522 (E_RNA) where: Base-Base interactions energy: -1482.939 where: short stacking energy: -592.840 Base-Backbone interact. energy: -1.502 local terms energy: -596.083904 where: bonds (distance) C4'-P energy: -108.662 bonds (distance) P-C4' energy: -116.976 flat angles C4'-P-C4' energy: -134.545 flat angles P-C4'-P energy: -79.183 tors. eta vs tors. theta energy: -156.718 Dist. restrs. and SS energy: 10.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2794.852182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.852182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.677745 (E_RNA) where: Base-Base interactions energy: -1999.072 where: short stacking energy: -836.419 Base-Backbone interact. energy: -1.465 local terms energy: -797.140798 where: bonds (distance) C4'-P energy: -144.357 bonds (distance) P-C4' energy: -124.850 flat angles C4'-P-C4' energy: -169.784 flat angles P-C4'-P energy: -119.585 tors. eta vs tors. theta energy: -238.566 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2739.975418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.975418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.590562 (E_RNA) where: Base-Base interactions energy: -1941.786 where: short stacking energy: -810.070 Base-Backbone interact. energy: -3.111 local terms energy: -802.693564 where: bonds (distance) C4'-P energy: -142.618 bonds (distance) P-C4' energy: -145.160 flat angles C4'-P-C4' energy: -166.961 flat angles P-C4'-P energy: -109.010 tors. eta vs tors. theta energy: -238.944 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2638.928836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.928836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.461586 (E_RNA) where: Base-Base interactions energy: -1854.362 where: short stacking energy: -772.292 Base-Backbone interact. energy: 0.060 local terms energy: -789.159558 where: bonds (distance) C4'-P energy: -144.315 bonds (distance) P-C4' energy: -132.809 flat angles C4'-P-C4' energy: -167.384 flat angles P-C4'-P energy: -119.708 tors. eta vs tors. theta energy: -224.943 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2603.508798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.508798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.029419 (E_RNA) where: Base-Base interactions energy: -1851.224 where: short stacking energy: -758.996 Base-Backbone interact. energy: -6.645 local terms energy: -749.160111 where: bonds (distance) C4'-P energy: -134.732 bonds (distance) P-C4' energy: -132.074 flat angles C4'-P-C4' energy: -153.945 flat angles P-C4'-P energy: -98.782 tors. eta vs tors. theta energy: -229.627 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -2539.646111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.646111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.940444 (E_RNA) where: Base-Base interactions energy: -1825.722 where: short stacking energy: -750.929 Base-Backbone interact. energy: -1.573 local terms energy: -715.644977 where: bonds (distance) C4'-P energy: -114.085 bonds (distance) P-C4' energy: -126.594 flat angles C4'-P-C4' energy: -155.108 flat angles P-C4'-P energy: -101.697 tors. eta vs tors. theta energy: -218.162 Dist. restrs. and SS energy: 3.294 (S_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: 487 Temperature: 1.150000 Total energy: -2453.338954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.338954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.297865 (E_RNA) where: Base-Base interactions energy: -1768.030 where: short stacking energy: -725.437 Base-Backbone interact. energy: -0.049 local terms energy: -690.219662 where: bonds (distance) C4'-P energy: -113.285 bonds (distance) P-C4' energy: -128.411 flat angles C4'-P-C4' energy: -132.505 flat angles P-C4'-P energy: -97.160 tors. eta vs tors. theta energy: -218.858 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -2391.202652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.202652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.825053 (E_RNA) where: Base-Base interactions energy: -1738.713 where: short stacking energy: -740.210 Base-Backbone interact. energy: -1.067 local terms energy: -656.044710 where: bonds (distance) C4'-P energy: -104.858 bonds (distance) P-C4' energy: -101.888 flat angles C4'-P-C4' energy: -152.919 flat angles P-C4'-P energy: -77.985 tors. eta vs tors. theta energy: -218.395 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -2283.151351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.151351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.011539 (E_RNA) where: Base-Base interactions energy: -1632.834 where: short stacking energy: -670.651 Base-Backbone interact. energy: -0.005 local terms energy: -659.172624 where: bonds (distance) C4'-P energy: -118.181 bonds (distance) P-C4' energy: -110.818 flat angles C4'-P-C4' energy: -143.876 flat angles P-C4'-P energy: -95.317 tors. eta vs tors. theta energy: -190.980 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -2192.516838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.516838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.544036 (E_RNA) where: Base-Base interactions energy: -1562.812 where: short stacking energy: -631.086 Base-Backbone interact. energy: 0.860 local terms energy: -637.591534 where: bonds (distance) C4'-P energy: -113.593 bonds (distance) P-C4' energy: -121.887 flat angles C4'-P-C4' energy: -131.944 flat angles P-C4'-P energy: -83.054 tors. eta vs tors. theta energy: -187.113 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: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -2105.858028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.858028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.634596 (E_RNA) where: Base-Base interactions energy: -1532.145 where: short stacking energy: -638.873 Base-Backbone interact. energy: 1.171 local terms energy: -588.660740 where: bonds (distance) C4'-P energy: -94.176 bonds (distance) P-C4' energy: -108.911 flat angles C4'-P-C4' energy: -116.415 flat angles P-C4'-P energy: -94.398 tors. eta vs tors. theta energy: -174.760 Dist. restrs. and SS energy: 13.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2773.913525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.913525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.156031 (E_RNA) where: Base-Base interactions energy: -1976.253 where: short stacking energy: -821.069 Base-Backbone interact. energy: -3.890 local terms energy: -803.013104 where: bonds (distance) C4'-P energy: -140.730 bonds (distance) P-C4' energy: -136.664 flat angles C4'-P-C4' energy: -169.094 flat angles P-C4'-P energy: -118.051 tors. eta vs tors. theta energy: -238.475 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2729.582229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.582229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.133740 (E_RNA) where: Base-Base interactions energy: -1944.915 where: short stacking energy: -827.436 Base-Backbone interact. energy: -2.234 local terms energy: -785.985032 where: bonds (distance) C4'-P energy: -129.525 bonds (distance) P-C4' energy: -147.219 flat angles C4'-P-C4' energy: -168.257 flat angles P-C4'-P energy: -100.435 tors. eta vs tors. theta energy: -240.549 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2656.766035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.766035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.720383 (E_RNA) where: Base-Base interactions energy: -1908.092 where: short stacking energy: -819.587 Base-Backbone interact. energy: -3.154 local terms energy: -748.474711 where: bonds (distance) C4'-P energy: -140.375 bonds (distance) P-C4' energy: -122.459 flat angles C4'-P-C4' energy: -158.179 flat angles P-C4'-P energy: -96.036 tors. eta vs tors. theta energy: -231.426 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2617.526616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.526616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.980018 (E_RNA) where: Base-Base interactions energy: -1914.845 where: short stacking energy: -786.496 Base-Backbone interact. energy: -1.193 local terms energy: -703.941521 where: bonds (distance) C4'-P energy: -103.072 bonds (distance) P-C4' energy: -123.574 flat angles C4'-P-C4' energy: -158.961 flat angles P-C4'-P energy: -93.578 tors. eta vs tors. theta energy: -224.757 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -2543.679532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.679532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.323128 (E_RNA) where: Base-Base interactions energy: -1843.927 where: short stacking energy: -743.380 Base-Backbone interact. energy: -0.964 local terms energy: -705.431876 where: bonds (distance) C4'-P energy: -121.182 bonds (distance) P-C4' energy: -115.416 flat angles C4'-P-C4' energy: -154.174 flat angles P-C4'-P energy: -90.526 tors. eta vs tors. theta energy: -224.132 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -2431.575750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.575750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.189328 (E_RNA) where: Base-Base interactions energy: -1724.565 where: short stacking energy: -722.780 Base-Backbone interact. energy: -2.009 local terms energy: -709.615993 where: bonds (distance) C4'-P energy: -128.782 bonds (distance) P-C4' energy: -114.231 flat angles C4'-P-C4' energy: -158.395 flat angles P-C4'-P energy: -98.431 tors. eta vs tors. theta energy: -209.777 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: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -2449.439952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.439952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.805099 (E_RNA) where: Base-Base interactions energy: -1728.529 where: short stacking energy: -720.009 Base-Backbone interact. energy: -0.995 local terms energy: -724.281477 where: bonds (distance) C4'-P energy: -127.746 bonds (distance) P-C4' energy: -123.754 flat angles C4'-P-C4' energy: -156.299 flat angles P-C4'-P energy: -98.846 tors. eta vs tors. theta energy: -217.636 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -2307.201682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.201682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.337273 (E_RNA) where: Base-Base interactions energy: -1650.386 where: short stacking energy: -682.788 Base-Backbone interact. energy: 2.158 local terms energy: -668.108388 where: bonds (distance) C4'-P energy: -129.758 bonds (distance) P-C4' energy: -119.885 flat angles C4'-P-C4' energy: -138.376 flat angles P-C4'-P energy: -66.828 tors. eta vs tors. theta energy: -213.261 Dist. restrs. and SS energy: 9.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -2197.520514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.520514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.272838 (E_RNA) where: Base-Base interactions energy: -1579.281 where: short stacking energy: -638.576 Base-Backbone interact. energy: -3.404 local terms energy: -626.587339 where: bonds (distance) C4'-P energy: -110.510 bonds (distance) P-C4' energy: -106.157 flat angles C4'-P-C4' energy: -129.475 flat angles P-C4'-P energy: -96.330 tors. eta vs tors. theta energy: -184.114 Dist. restrs. and SS energy: 11.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -2114.650041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.650041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.061141 (E_RNA) where: Base-Base interactions energy: -1550.041 where: short stacking energy: -630.960 Base-Backbone interact. energy: 3.670 local terms energy: -579.690228 where: bonds (distance) C4'-P energy: -75.262 bonds (distance) P-C4' energy: -101.140 flat angles C4'-P-C4' energy: -128.462 flat angles P-C4'-P energy: -84.195 tors. eta vs tors. theta energy: -190.632 Dist. restrs. and SS energy: 11.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2783.482217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.482217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.633917 (E_RNA) where: Base-Base interactions energy: -1998.872 where: short stacking energy: -829.347 Base-Backbone interact. energy: -3.098 local terms energy: -790.663254 where: bonds (distance) C4'-P energy: -132.421 bonds (distance) P-C4' energy: -136.510 flat angles C4'-P-C4' energy: -173.543 flat angles P-C4'-P energy: -119.270 tors. eta vs tors. theta energy: -228.919 Dist. restrs. and SS energy: 9.152 (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: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2718.362337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.362337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.487963 (E_RNA) where: Base-Base interactions energy: -1935.279 where: short stacking energy: -811.764 Base-Backbone interact. energy: -2.778 local terms energy: -783.430980 where: bonds (distance) C4'-P energy: -133.355 bonds (distance) P-C4' energy: -152.089 flat angles C4'-P-C4' energy: -158.131 flat angles P-C4'-P energy: -104.424 tors. eta vs tors. theta energy: -235.431 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2674.956692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.956692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.297426 (E_RNA) where: Base-Base interactions energy: -1906.295 where: short stacking energy: -809.681 Base-Backbone interact. energy: -1.599 local terms energy: -770.402849 where: bonds (distance) C4'-P energy: -129.762 bonds (distance) P-C4' energy: -138.264 flat angles C4'-P-C4' energy: -156.688 flat angles P-C4'-P energy: -107.077 tors. eta vs tors. theta energy: -238.613 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2641.618302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.618302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.802162 (E_RNA) where: Base-Base interactions energy: -1888.575 where: short stacking energy: -793.714 Base-Backbone interact. energy: -2.323 local terms energy: -755.904233 where: bonds (distance) C4'-P energy: -130.250 bonds (distance) P-C4' energy: -127.501 flat angles C4'-P-C4' energy: -157.972 flat angles P-C4'-P energy: -111.818 tors. eta vs tors. theta energy: -228.364 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -2543.614539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.614539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.028284 (E_RNA) where: Base-Base interactions energy: -1776.635 where: short stacking energy: -737.179 Base-Backbone interact. energy: -1.272 local terms energy: -769.121481 where: bonds (distance) C4'-P energy: -144.033 bonds (distance) P-C4' energy: -131.760 flat angles C4'-P-C4' energy: -162.269 flat angles P-C4'-P energy: -99.700 tors. eta vs tors. theta energy: -231.360 Dist. restrs. and SS energy: 3.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -2461.459328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.459328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.135770 (E_RNA) where: Base-Base interactions energy: -1779.105 where: short stacking energy: -699.797 Base-Backbone interact. energy: -1.739 local terms energy: -684.290935 where: bonds (distance) C4'-P energy: -115.558 bonds (distance) P-C4' energy: -111.200 flat angles C4'-P-C4' energy: -150.694 flat angles P-C4'-P energy: -108.886 tors. eta vs tors. theta energy: -197.952 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: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -2381.368688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.368688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.189301 (E_RNA) where: Base-Base interactions energy: -1712.069 where: short stacking energy: -691.604 Base-Backbone interact. energy: -4.039 local terms energy: -672.080436 where: bonds (distance) C4'-P energy: -110.534 bonds (distance) P-C4' energy: -121.449 flat angles C4'-P-C4' energy: -138.722 flat angles P-C4'-P energy: -100.431 tors. eta vs tors. theta energy: -200.945 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: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -2271.095305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.095305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.873032 (E_RNA) where: Base-Base interactions energy: -1622.120 where: short stacking energy: -655.089 Base-Backbone interact. energy: -2.728 local terms energy: -657.024122 where: bonds (distance) C4'-P energy: -110.832 bonds (distance) P-C4' energy: -115.509 flat angles C4'-P-C4' energy: -142.970 flat angles P-C4'-P energy: -90.775 tors. eta vs tors. theta energy: -196.938 Dist. restrs. and SS energy: 10.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -2171.390587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.390587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.951012 (E_RNA) where: Base-Base interactions energy: -1545.241 where: short stacking energy: -610.636 Base-Backbone interact. energy: -3.963 local terms energy: -634.747009 where: bonds (distance) C4'-P energy: -133.501 bonds (distance) P-C4' energy: -99.322 flat angles C4'-P-C4' energy: -141.830 flat angles P-C4'-P energy: -89.352 tors. eta vs tors. theta energy: -170.743 Dist. restrs. and SS energy: 12.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -2117.043037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.043037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.718482 (E_RNA) where: Base-Base interactions energy: -1540.140 where: short stacking energy: -620.941 Base-Backbone interact. energy: -1.329 local terms energy: -590.249125 where: bonds (distance) C4'-P energy: -111.761 bonds (distance) P-C4' energy: -110.647 flat angles C4'-P-C4' energy: -123.545 flat angles P-C4'-P energy: -73.251 tors. eta vs tors. theta energy: -171.046 Dist. restrs. and SS energy: 14.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2790.232671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.232671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.602462 (E_RNA) where: Base-Base interactions energy: -1997.592 where: short stacking energy: -841.679 Base-Backbone interact. energy: -2.247 local terms energy: -799.764117 where: bonds (distance) C4'-P energy: -144.672 bonds (distance) P-C4' energy: -142.944 flat angles C4'-P-C4' energy: -167.683 flat angles P-C4'-P energy: -111.281 tors. eta vs tors. theta energy: -233.184 Dist. restrs. and SS energy: 9.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2729.616067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.616067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.250313 (E_RNA) where: Base-Base interactions energy: -1931.993 where: short stacking energy: -804.096 Base-Backbone interact. energy: 3.147 local terms energy: -804.404349 where: bonds (distance) C4'-P energy: -133.418 bonds (distance) P-C4' energy: -147.704 flat angles C4'-P-C4' energy: -160.970 flat angles P-C4'-P energy: -119.871 tors. eta vs tors. theta energy: -242.442 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2655.962845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.962845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.705949 (E_RNA) where: Base-Base interactions energy: -1892.251 where: short stacking energy: -802.258 Base-Backbone interact. energy: -0.865 local terms energy: -768.590289 where: bonds (distance) C4'-P energy: -123.534 bonds (distance) P-C4' energy: -133.465 flat angles C4'-P-C4' energy: -170.963 flat angles P-C4'-P energy: -104.782 tors. eta vs tors. theta energy: -235.847 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2652.837181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.837181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.100898 (E_RNA) where: Base-Base interactions energy: -1914.834 where: short stacking energy: -795.922 Base-Backbone interact. energy: -2.968 local terms energy: -737.298806 where: bonds (distance) C4'-P energy: -127.249 bonds (distance) P-C4' energy: -128.583 flat angles C4'-P-C4' energy: -147.445 flat angles P-C4'-P energy: -100.076 tors. eta vs tors. theta energy: -233.946 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -2557.003050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.003050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.660186 (E_RNA) where: Base-Base interactions energy: -1832.493 where: short stacking energy: -763.014 Base-Backbone interact. energy: -2.235 local terms energy: -726.932367 where: bonds (distance) C4'-P energy: -136.083 bonds (distance) P-C4' energy: -122.509 flat angles C4'-P-C4' energy: -149.725 flat angles P-C4'-P energy: -87.157 tors. eta vs tors. theta energy: -231.459 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -2503.631758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.631758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.583956 (E_RNA) where: Base-Base interactions energy: -1785.440 where: short stacking energy: -736.727 Base-Backbone interact. energy: -4.602 local terms energy: -719.541820 where: bonds (distance) C4'-P energy: -111.472 bonds (distance) P-C4' energy: -139.458 flat angles C4'-P-C4' energy: -160.283 flat angles P-C4'-P energy: -90.598 tors. eta vs tors. theta energy: -217.730 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -2387.506730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.506730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.114179 (E_RNA) where: Base-Base interactions energy: -1724.235 where: short stacking energy: -696.888 Base-Backbone interact. energy: -1.588 local terms energy: -669.291141 where: bonds (distance) C4'-P energy: -114.172 bonds (distance) P-C4' energy: -109.738 flat angles C4'-P-C4' energy: -146.533 flat angles P-C4'-P energy: -85.536 tors. eta vs tors. theta energy: -213.312 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -2289.716928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.716928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.594817 (E_RNA) where: Base-Base interactions energy: -1686.527 where: short stacking energy: -706.527 Base-Backbone interact. energy: -2.075 local terms energy: -613.992665 where: bonds (distance) C4'-P energy: -107.457 bonds (distance) P-C4' energy: -108.214 flat angles C4'-P-C4' energy: -121.984 flat angles P-C4'-P energy: -82.191 tors. eta vs tors. theta energy: -194.147 Dist. restrs. and SS energy: 12.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -2163.579632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.579632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.456114 (E_RNA) where: Base-Base interactions energy: -1556.694 where: short stacking energy: -647.540 Base-Backbone interact. energy: 1.267 local terms energy: -619.029353 where: bonds (distance) C4'-P energy: -112.107 bonds (distance) P-C4' energy: -103.384 flat angles C4'-P-C4' energy: -127.280 flat angles P-C4'-P energy: -88.525 tors. eta vs tors. theta energy: -187.733 Dist. restrs. and SS energy: 10.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -2147.244173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.244173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.160615 (E_RNA) where: Base-Base interactions energy: -1525.847 where: short stacking energy: -650.759 Base-Backbone interact. energy: -0.216 local terms energy: -634.097834 where: bonds (distance) C4'-P energy: -98.620 bonds (distance) P-C4' energy: -120.296 flat angles C4'-P-C4' energy: -145.575 flat angles P-C4'-P energy: -74.712 tors. eta vs tors. theta energy: -194.895 Dist. restrs. and SS energy: 12.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2787.215147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.215147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.467351 (E_RNA) where: Base-Base interactions energy: -1990.547 where: short stacking energy: -834.169 Base-Backbone interact. energy: -1.802 local terms energy: -804.117702 where: bonds (distance) C4'-P energy: -141.118 bonds (distance) P-C4' energy: -142.737 flat angles C4'-P-C4' energy: -167.003 flat angles P-C4'-P energy: -113.165 tors. eta vs tors. theta energy: -240.095 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2716.340261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.340261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.292688 (E_RNA) where: Base-Base interactions energy: -1947.367 where: short stacking energy: -822.838 Base-Backbone interact. energy: -2.113 local terms energy: -769.812746 where: bonds (distance) C4'-P energy: -119.355 bonds (distance) P-C4' energy: -126.816 flat angles C4'-P-C4' energy: -172.692 flat angles P-C4'-P energy: -120.158 tors. eta vs tors. theta energy: -230.792 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2676.177835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.177835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.845820 (E_RNA) where: Base-Base interactions energy: -1927.728 where: short stacking energy: -805.917 Base-Backbone interact. energy: 1.072 local terms energy: -752.189540 where: bonds (distance) C4'-P energy: -138.707 bonds (distance) P-C4' energy: -124.098 flat angles C4'-P-C4' energy: -150.704 flat angles P-C4'-P energy: -105.770 tors. eta vs tors. theta energy: -232.910 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2630.102328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.102328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.059289 (E_RNA) where: Base-Base interactions energy: -1880.629 where: short stacking energy: -797.553 Base-Backbone interact. energy: -2.179 local terms energy: -750.251567 where: bonds (distance) C4'-P energy: -117.462 bonds (distance) P-C4' energy: -127.364 flat angles C4'-P-C4' energy: -161.676 flat angles P-C4'-P energy: -112.438 tors. eta vs tors. theta energy: -231.311 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -2585.701707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.701707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.288926 (E_RNA) where: Base-Base interactions energy: -1857.980 where: short stacking energy: -765.427 Base-Backbone interact. energy: -3.459 local terms energy: -727.850293 where: bonds (distance) C4'-P energy: -125.350 bonds (distance) P-C4' energy: -131.592 flat angles C4'-P-C4' energy: -163.204 flat angles P-C4'-P energy: -79.002 tors. eta vs tors. theta energy: -228.702 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -2473.292171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.292171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.426539 (E_RNA) where: Base-Base interactions energy: -1762.307 where: short stacking energy: -756.986 Base-Backbone interact. energy: -1.937 local terms energy: -713.182357 where: bonds (distance) C4'-P energy: -135.715 bonds (distance) P-C4' energy: -119.766 flat angles C4'-P-C4' energy: -145.608 flat angles P-C4'-P energy: -88.455 tors. eta vs tors. theta energy: -223.638 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -2423.100615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.100615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.708167 (E_RNA) where: Base-Base interactions energy: -1760.105 where: short stacking energy: -725.719 Base-Backbone interact. energy: -1.759 local terms energy: -664.844464 where: bonds (distance) C4'-P energy: -109.215 bonds (distance) P-C4' energy: -119.145 flat angles C4'-P-C4' energy: -148.447 flat angles P-C4'-P energy: -75.502 tors. eta vs tors. theta energy: -212.535 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -2270.413903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.413903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.627132 (E_RNA) where: Base-Base interactions energy: -1642.375 where: short stacking energy: -676.425 Base-Backbone interact. energy: -1.143 local terms energy: -638.109388 where: bonds (distance) C4'-P energy: -106.587 bonds (distance) P-C4' energy: -115.747 flat angles C4'-P-C4' energy: -132.521 flat angles P-C4'-P energy: -92.721 tors. eta vs tors. theta energy: -190.533 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: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -2179.970494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.970494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.299365 (E_RNA) where: Base-Base interactions energy: -1575.702 where: short stacking energy: -631.791 Base-Backbone interact. energy: -0.940 local terms energy: -614.657534 where: bonds (distance) C4'-P energy: -118.271 bonds (distance) P-C4' energy: -102.471 flat angles C4'-P-C4' energy: -140.256 flat angles P-C4'-P energy: -83.172 tors. eta vs tors. theta energy: -170.488 Dist. restrs. and SS energy: 11.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -2123.945628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.945628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.945378 (E_RNA) where: Base-Base interactions energy: -1516.195 where: short stacking energy: -599.472 Base-Backbone interact. energy: -1.867 local terms energy: -621.883338 where: bonds (distance) C4'-P energy: -104.244 bonds (distance) P-C4' energy: -116.338 flat angles C4'-P-C4' energy: -144.512 flat angles P-C4'-P energy: -91.962 tors. eta vs tors. theta energy: -164.827 Dist. restrs. and SS energy: 16.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2796.367797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.367797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.336143 (E_RNA) where: Base-Base interactions energy: -1989.556 where: short stacking energy: -860.984 Base-Backbone interact. energy: -1.464 local terms energy: -814.315755 where: bonds (distance) C4'-P energy: -150.206 bonds (distance) P-C4' energy: -139.336 flat angles C4'-P-C4' energy: -171.691 flat angles P-C4'-P energy: -111.262 tors. eta vs tors. theta energy: -241.822 Dist. restrs. and SS energy: 8.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -2721.846976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.846976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.921705 (E_RNA) where: Base-Base interactions energy: -1913.446 where: short stacking energy: -796.692 Base-Backbone interact. energy: -0.852 local terms energy: -810.623937 where: bonds (distance) C4'-P energy: -128.981 bonds (distance) P-C4' energy: -160.916 flat angles C4'-P-C4' energy: -166.563 flat angles P-C4'-P energy: -122.551 tors. eta vs tors. theta energy: -231.613 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2658.864332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.864332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.628077 (E_RNA) where: Base-Base interactions energy: -1899.765 where: short stacking energy: -783.589 Base-Backbone interact. energy: 1.604 local terms energy: -762.466873 where: bonds (distance) C4'-P energy: -127.614 bonds (distance) P-C4' energy: -137.706 flat angles C4'-P-C4' energy: -148.149 flat angles P-C4'-P energy: -110.184 tors. eta vs tors. theta energy: -238.814 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2640.833411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.833411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.322441 (E_RNA) where: Base-Base interactions energy: -1868.708 where: short stacking energy: -779.073 Base-Backbone interact. energy: -2.082 local terms energy: -772.532829 where: bonds (distance) C4'-P energy: -149.391 bonds (distance) P-C4' energy: -134.715 flat angles C4'-P-C4' energy: -164.577 flat angles P-C4'-P energy: -94.431 tors. eta vs tors. theta energy: -229.419 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -2528.760527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.760527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.786364 (E_RNA) where: Base-Base interactions energy: -1806.943 where: short stacking energy: -771.202 Base-Backbone interact. energy: -1.301 local terms energy: -723.542101 where: bonds (distance) C4'-P energy: -115.070 bonds (distance) P-C4' energy: -129.983 flat angles C4'-P-C4' energy: -152.631 flat angles P-C4'-P energy: -101.602 tors. eta vs tors. theta energy: -224.257 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -2480.429643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.429643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.893506 (E_RNA) where: Base-Base interactions energy: -1785.220 where: short stacking energy: -740.402 Base-Backbone interact. energy: -1.540 local terms energy: -698.133057 where: bonds (distance) C4'-P energy: -134.201 bonds (distance) P-C4' energy: -107.289 flat angles C4'-P-C4' energy: -139.502 flat angles P-C4'-P energy: -104.262 tors. eta vs tors. theta energy: -212.879 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: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -2436.380069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.380069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.371227 (E_RNA) where: Base-Base interactions energy: -1784.178 where: short stacking energy: -728.317 Base-Backbone interact. energy: 7.027 local terms energy: -663.220024 where: bonds (distance) C4'-P energy: -115.090 bonds (distance) P-C4' energy: -96.798 flat angles C4'-P-C4' energy: -143.896 flat angles P-C4'-P energy: -93.964 tors. eta vs tors. theta energy: -213.472 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -2310.001782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.001782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.297090 (E_RNA) where: Base-Base interactions energy: -1654.098 where: short stacking energy: -671.467 Base-Backbone interact. energy: -0.804 local terms energy: -660.394844 where: bonds (distance) C4'-P energy: -117.161 bonds (distance) P-C4' energy: -128.144 flat angles C4'-P-C4' energy: -131.097 flat angles P-C4'-P energy: -79.246 tors. eta vs tors. theta energy: -204.747 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -2170.372613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.372613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.478869 (E_RNA) where: Base-Base interactions energy: -1591.440 where: short stacking energy: -655.090 Base-Backbone interact. energy: -0.450 local terms energy: -588.588314 where: bonds (distance) C4'-P energy: -93.028 bonds (distance) P-C4' energy: -131.870 flat angles C4'-P-C4' energy: -124.503 flat angles P-C4'-P energy: -65.212 tors. eta vs tors. theta energy: -173.975 Dist. restrs. and SS energy: 10.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -2158.304950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.304950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.218602 (E_RNA) where: Base-Base interactions energy: -1575.200 where: short stacking energy: -623.487 Base-Backbone interact. energy: -0.704 local terms energy: -593.314862 where: bonds (distance) C4'-P energy: -89.933 bonds (distance) P-C4' energy: -107.186 flat angles C4'-P-C4' energy: -126.697 flat angles P-C4'-P energy: -84.903 tors. eta vs tors. theta energy: -184.596 Dist. restrs. and SS energy: 10.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -2785.714500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.714500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.156036 (E_RNA) where: Base-Base interactions energy: -1991.425 where: short stacking energy: -842.431 Base-Backbone interact. energy: -4.105 local terms energy: -797.626627 where: bonds (distance) C4'-P energy: -126.958 bonds (distance) P-C4' energy: -140.043 flat angles C4'-P-C4' energy: -177.067 flat angles P-C4'-P energy: -115.367 tors. eta vs tors. theta energy: -238.193 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -2712.929400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.929400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.746484 (E_RNA) where: Base-Base interactions energy: -1929.127 where: short stacking energy: -805.938 Base-Backbone interact. energy: 2.392 local terms energy: -788.011832 where: bonds (distance) C4'-P energy: -129.297 bonds (distance) P-C4' energy: -144.023 flat angles C4'-P-C4' energy: -170.046 flat angles P-C4'-P energy: -111.109 tors. eta vs tors. theta energy: -233.538 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -2674.810121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.810121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.847261 (E_RNA) where: Base-Base interactions energy: -1898.622 where: short stacking energy: -797.509 Base-Backbone interact. energy: -0.933 local terms energy: -777.292104 where: bonds (distance) C4'-P energy: -135.538 bonds (distance) P-C4' energy: -147.695 flat angles C4'-P-C4' energy: -163.031 flat angles P-C4'-P energy: -100.497 tors. eta vs tors. theta energy: -230.532 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2586.356629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.356629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.498211 (E_RNA) where: Base-Base interactions energy: -1871.879 where: short stacking energy: -784.107 Base-Backbone interact. energy: -2.410 local terms energy: -715.209665 where: bonds (distance) C4'-P energy: -114.146 bonds (distance) P-C4' energy: -111.658 flat angles C4'-P-C4' energy: -156.016 flat angles P-C4'-P energy: -113.493 tors. eta vs tors. theta energy: -219.896 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -2502.093154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.093154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.753065 (E_RNA) where: Base-Base interactions energy: -1815.255 where: short stacking energy: -757.044 Base-Backbone interact. energy: -1.353 local terms energy: -690.144231 where: bonds (distance) C4'-P energy: -129.163 bonds (distance) P-C4' energy: -107.644 flat angles C4'-P-C4' energy: -136.865 flat angles P-C4'-P energy: -96.644 tors. eta vs tors. theta energy: -219.829 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -2466.768146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.768146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.252157 (E_RNA) where: Base-Base interactions energy: -1786.012 where: short stacking energy: -736.287 Base-Backbone interact. energy: 5.217 local terms energy: -689.456295 where: bonds (distance) C4'-P energy: -115.696 bonds (distance) P-C4' energy: -119.483 flat angles C4'-P-C4' energy: -142.226 flat angles P-C4'-P energy: -101.127 tors. eta vs tors. theta energy: -210.924 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -2393.840976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.840976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.103610 (E_RNA) where: Base-Base interactions energy: -1749.765 where: short stacking energy: -715.049 Base-Backbone interact. energy: -1.019 local terms energy: -648.318849 where: bonds (distance) C4'-P energy: -97.706 bonds (distance) P-C4' energy: -125.551 flat angles C4'-P-C4' energy: -142.844 flat angles P-C4'-P energy: -100.228 tors. eta vs tors. theta energy: -181.990 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -2308.201373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.201373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.885778 (E_RNA) where: Base-Base interactions energy: -1652.196 where: short stacking energy: -688.831 Base-Backbone interact. energy: -2.265 local terms energy: -660.424323 where: bonds (distance) C4'-P energy: -110.114 bonds (distance) P-C4' energy: -123.097 flat angles C4'-P-C4' energy: -146.122 flat angles P-C4'-P energy: -76.417 tors. eta vs tors. theta energy: -204.674 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -2128.127822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.127822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.363295 (E_RNA) where: Base-Base interactions energy: -1527.384 where: short stacking energy: -663.444 Base-Backbone interact. energy: -1.247 local terms energy: -615.731602 where: bonds (distance) C4'-P energy: -104.670 bonds (distance) P-C4' energy: -105.751 flat angles C4'-P-C4' energy: -124.298 flat angles P-C4'-P energy: -90.288 tors. eta vs tors. theta energy: -190.724 Dist. restrs. and SS energy: 16.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -2109.023810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.023810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.658311 (E_RNA) where: Base-Base interactions energy: -1518.260 where: short stacking energy: -625.672 Base-Backbone interact. energy: 0.000 local terms energy: -599.398870 where: bonds (distance) C4'-P energy: -100.447 bonds (distance) P-C4' energy: -95.632 flat angles C4'-P-C4' energy: -130.982 flat angles P-C4'-P energy: -84.420 tors. eta vs tors. theta energy: -187.918 Dist. restrs. and SS energy: 8.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -2798.575674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.575674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.726681 (E_RNA) where: Base-Base interactions energy: -1998.564 where: short stacking energy: -836.529 Base-Backbone interact. energy: -1.389 local terms energy: -807.773342 where: bonds (distance) C4'-P energy: -137.967 bonds (distance) P-C4' energy: -147.726 flat angles C4'-P-C4' energy: -171.446 flat angles P-C4'-P energy: -113.824 tors. eta vs tors. theta energy: -236.811 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -2701.649796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.649796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.418458 (E_RNA) where: Base-Base interactions energy: -1921.383 where: short stacking energy: -802.962 Base-Backbone interact. energy: -4.721 local terms energy: -778.314004 where: bonds (distance) C4'-P energy: -115.625 bonds (distance) P-C4' energy: -150.355 flat angles C4'-P-C4' energy: -165.625 flat angles P-C4'-P energy: -115.988 tors. eta vs tors. theta energy: -230.721 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -2688.303574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.303574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.162944 (E_RNA) where: Base-Base interactions energy: -1925.955 where: short stacking energy: -789.792 Base-Backbone interact. energy: -2.189 local terms energy: -765.019364 where: bonds (distance) C4'-P energy: -127.719 bonds (distance) P-C4' energy: -140.370 flat angles C4'-P-C4' energy: -173.122 flat angles P-C4'-P energy: -109.768 tors. eta vs tors. theta energy: -214.040 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2637.726954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.726954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.164188 (E_RNA) where: Base-Base interactions energy: -1882.225 where: short stacking energy: -774.955 Base-Backbone interact. energy: -2.931 local terms energy: -755.008124 where: bonds (distance) C4'-P energy: -134.181 bonds (distance) P-C4' energy: -122.168 flat angles C4'-P-C4' energy: -155.510 flat angles P-C4'-P energy: -113.214 tors. eta vs tors. theta energy: -229.935 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -2529.200775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.200775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.739459 (E_RNA) where: Base-Base interactions energy: -1792.471 where: short stacking energy: -738.256 Base-Backbone interact. energy: -2.903 local terms energy: -741.365783 where: bonds (distance) C4'-P energy: -141.037 bonds (distance) P-C4' energy: -124.776 flat angles C4'-P-C4' energy: -158.864 flat angles P-C4'-P energy: -89.572 tors. eta vs tors. theta energy: -227.118 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -2462.383629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.383629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.074711 (E_RNA) where: Base-Base interactions energy: -1761.445 where: short stacking energy: -724.806 Base-Backbone interact. energy: -1.829 local terms energy: -703.800524 where: bonds (distance) C4'-P energy: -113.752 bonds (distance) P-C4' energy: -140.582 flat angles C4'-P-C4' energy: -155.431 flat angles P-C4'-P energy: -83.726 tors. eta vs tors. theta energy: -210.309 Dist. restrs. and SS energy: 4.691 (S_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: 494 Temperature: 1.200000 Total energy: -2410.062068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.062068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.347278 (E_RNA) where: Base-Base interactions energy: -1729.813 where: short stacking energy: -709.197 Base-Backbone interact. energy: -2.862 local terms energy: -680.672671 where: bonds (distance) C4'-P energy: -116.327 bonds (distance) P-C4' energy: -112.315 flat angles C4'-P-C4' energy: -139.435 flat angles P-C4'-P energy: -101.563 tors. eta vs tors. theta energy: -211.033 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -2294.763492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.763492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.010123 (E_RNA) where: Base-Base interactions energy: -1668.702 where: short stacking energy: -681.345 Base-Backbone interact. energy: 0.040 local terms energy: -634.347903 where: bonds (distance) C4'-P energy: -126.769 bonds (distance) P-C4' energy: -107.146 flat angles C4'-P-C4' energy: -128.298 flat angles P-C4'-P energy: -82.824 tors. eta vs tors. theta energy: -189.311 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -2177.197731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.197731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.901255 (E_RNA) where: Base-Base interactions energy: -1579.609 where: short stacking energy: -644.616 Base-Backbone interact. energy: -4.135 local terms energy: -609.156911 where: bonds (distance) C4'-P energy: -97.390 bonds (distance) P-C4' energy: -106.236 flat angles C4'-P-C4' energy: -143.738 flat angles P-C4'-P energy: -86.728 tors. eta vs tors. theta energy: -175.065 Dist. restrs. and SS energy: 15.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -2114.082030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.082030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.649947 (E_RNA) where: Base-Base interactions energy: -1522.740 where: short stacking energy: -639.640 Base-Backbone interact. energy: -1.896 local terms energy: -604.013461 where: bonds (distance) C4'-P energy: -120.820 bonds (distance) P-C4' energy: -106.018 flat angles C4'-P-C4' energy: -122.472 flat angles P-C4'-P energy: -87.272 tors. eta vs tors. theta energy: -167.432 Dist. restrs. and SS energy: 14.568 (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: 6 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -2828.966419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.966419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.204597 (E_RNA) where: Base-Base interactions energy: -2014.985 where: short stacking energy: -851.887 Base-Backbone interact. energy: -2.683 local terms energy: -818.536867 where: bonds (distance) C4'-P energy: -156.461 bonds (distance) P-C4' energy: -137.195 flat angles C4'-P-C4' energy: -165.227 flat angles P-C4'-P energy: -119.036 tors. eta vs tors. theta energy: -240.619 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -2729.904034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.904034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.657231 (E_RNA) where: Base-Base interactions energy: -1947.025 where: short stacking energy: -827.390 Base-Backbone interact. energy: -1.481 local terms energy: -783.150899 where: bonds (distance) C4'-P energy: -134.243 bonds (distance) P-C4' energy: -141.185 flat angles C4'-P-C4' energy: -164.055 flat angles P-C4'-P energy: -107.589 tors. eta vs tors. theta energy: -236.079 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2678.259011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.259011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.875485 (E_RNA) where: Base-Base interactions energy: -1942.663 where: short stacking energy: -809.383 Base-Backbone interact. energy: -4.201 local terms energy: -736.010873 where: bonds (distance) C4'-P energy: -119.943 bonds (distance) P-C4' energy: -141.306 flat angles C4'-P-C4' energy: -143.622 flat angles P-C4'-P energy: -103.173 tors. eta vs tors. theta energy: -227.967 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2639.008693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.008693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.191141 (E_RNA) where: Base-Base interactions energy: -1866.270 where: short stacking energy: -777.182 Base-Backbone interact. energy: -4.789 local terms energy: -771.132228 where: bonds (distance) C4'-P energy: -119.570 bonds (distance) P-C4' energy: -151.579 flat angles C4'-P-C4' energy: -164.637 flat angles P-C4'-P energy: -106.198 tors. eta vs tors. theta energy: -229.148 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -2572.236701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.236701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.259867 (E_RNA) where: Base-Base interactions energy: -1854.703 where: short stacking energy: -776.856 Base-Backbone interact. energy: -2.511 local terms energy: -719.045449 where: bonds (distance) C4'-P energy: -99.744 bonds (distance) P-C4' energy: -132.964 flat angles C4'-P-C4' energy: -149.652 flat angles P-C4'-P energy: -105.715 tors. eta vs tors. theta energy: -230.971 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: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -2482.384177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.384177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.860319 (E_RNA) where: Base-Base interactions energy: -1769.768 where: short stacking energy: -759.940 Base-Backbone interact. energy: -1.129 local terms energy: -715.963939 where: bonds (distance) C4'-P energy: -120.534 bonds (distance) P-C4' energy: -133.297 flat angles C4'-P-C4' energy: -150.025 flat angles P-C4'-P energy: -96.386 tors. eta vs tors. theta energy: -215.722 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -2408.973207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.973207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.541781 (E_RNA) where: Base-Base interactions energy: -1713.825 where: short stacking energy: -701.260 Base-Backbone interact. energy: -1.168 local terms energy: -697.549588 where: bonds (distance) C4'-P energy: -124.921 bonds (distance) P-C4' energy: -128.455 flat angles C4'-P-C4' energy: -142.913 flat angles P-C4'-P energy: -99.286 tors. eta vs tors. theta energy: -201.974 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -2235.794029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.794029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.251998 (E_RNA) where: Base-Base interactions energy: -1640.742 where: short stacking energy: -686.705 Base-Backbone interact. energy: 5.295 local terms energy: -610.804711 where: bonds (distance) C4'-P energy: -102.048 bonds (distance) P-C4' energy: -111.419 flat angles C4'-P-C4' energy: -134.462 flat angles P-C4'-P energy: -86.470 tors. eta vs tors. theta energy: -176.405 Dist. restrs. and SS energy: 10.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -2228.237842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.237842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.443392 (E_RNA) where: Base-Base interactions energy: -1615.578 where: short stacking energy: -649.972 Base-Backbone interact. energy: -2.321 local terms energy: -619.544758 where: bonds (distance) C4'-P energy: -103.719 bonds (distance) P-C4' energy: -114.914 flat angles C4'-P-C4' energy: -139.162 flat angles P-C4'-P energy: -67.731 tors. eta vs tors. theta energy: -194.020 Dist. restrs. and SS energy: 9.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -2126.825623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.825623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.381111 (E_RNA) where: Base-Base interactions energy: -1514.928 where: short stacking energy: -634.878 Base-Backbone interact. energy: -0.264 local terms energy: -631.189026 where: bonds (distance) C4'-P energy: -122.643 bonds (distance) P-C4' energy: -106.149 flat angles C4'-P-C4' energy: -141.789 flat angles P-C4'-P energy: -87.636 tors. eta vs tors. theta energy: -172.972 Dist. restrs. and SS energy: 19.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -2818.061104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.061104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.401615 (E_RNA) where: Base-Base interactions energy: -2016.102 where: short stacking energy: -839.813 Base-Backbone interact. energy: -1.145 local terms energy: -808.153873 where: bonds (distance) C4'-P energy: -140.471 bonds (distance) P-C4' energy: -143.305 flat angles C4'-P-C4' energy: -169.610 flat angles P-C4'-P energy: -113.332 tors. eta vs tors. theta energy: -241.437 Dist. restrs. and SS energy: 7.341 (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: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -2725.395969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.395969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.535183 (E_RNA) where: Base-Base interactions energy: -1958.133 where: short stacking energy: -817.266 Base-Backbone interact. energy: -1.863 local terms energy: -767.538675 where: bonds (distance) C4'-P energy: -129.872 bonds (distance) P-C4' energy: -140.256 flat angles C4'-P-C4' energy: -159.303 flat angles P-C4'-P energy: -108.659 tors. eta vs tors. theta energy: -229.449 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -2644.876492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.876492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.245914 (E_RNA) where: Base-Base interactions energy: -1899.547 where: short stacking energy: -787.406 Base-Backbone interact. energy: -1.936 local terms energy: -747.763009 where: bonds (distance) C4'-P energy: -137.338 bonds (distance) P-C4' energy: -133.532 flat angles C4'-P-C4' energy: -165.084 flat angles P-C4'-P energy: -89.496 tors. eta vs tors. theta energy: -222.313 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -2581.299119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.299119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.748902 (E_RNA) where: Base-Base interactions energy: -1848.465 where: short stacking energy: -785.929 Base-Backbone interact. energy: -3.936 local terms energy: -732.347541 where: bonds (distance) C4'-P energy: -126.052 bonds (distance) P-C4' energy: -120.519 flat angles C4'-P-C4' energy: -151.150 flat angles P-C4'-P energy: -107.187 tors. eta vs tors. theta energy: -227.439 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -2570.386754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.386754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.160315 (E_RNA) where: Base-Base interactions energy: -1841.200 where: short stacking energy: -749.053 Base-Backbone interact. energy: -2.498 local terms energy: -734.461877 where: bonds (distance) C4'-P energy: -119.610 bonds (distance) P-C4' energy: -129.378 flat angles C4'-P-C4' energy: -154.198 flat angles P-C4'-P energy: -113.467 tors. eta vs tors. theta energy: -217.809 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -2514.279940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.279940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.354643 (E_RNA) where: Base-Base interactions energy: -1792.362 where: short stacking energy: -746.426 Base-Backbone interact. energy: -0.535 local terms energy: -726.457103 where: bonds (distance) C4'-P energy: -117.710 bonds (distance) P-C4' energy: -142.630 flat angles C4'-P-C4' energy: -139.062 flat angles P-C4'-P energy: -97.870 tors. eta vs tors. theta energy: -229.185 Dist. restrs. and SS energy: 5.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -2387.945383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.945383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.960140 (E_RNA) where: Base-Base interactions energy: -1698.815 where: short stacking energy: -696.458 Base-Backbone interact. energy: -2.269 local terms energy: -690.875964 where: bonds (distance) C4'-P energy: -112.217 bonds (distance) P-C4' energy: -127.045 flat angles C4'-P-C4' energy: -139.985 flat angles P-C4'-P energy: -114.692 tors. eta vs tors. theta energy: -196.937 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -2203.150330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.150330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.426693 (E_RNA) where: Base-Base interactions energy: -1580.589 where: short stacking energy: -667.820 Base-Backbone interact. energy: -1.267 local terms energy: -630.570192 where: bonds (distance) C4'-P energy: -106.788 bonds (distance) P-C4' energy: -118.955 flat angles C4'-P-C4' energy: -143.433 flat angles P-C4'-P energy: -81.297 tors. eta vs tors. theta energy: -180.098 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -2252.941242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.941242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.140295 (E_RNA) where: Base-Base interactions energy: -1627.820 where: short stacking energy: -696.958 Base-Backbone interact. energy: -2.653 local terms energy: -632.667022 where: bonds (distance) C4'-P energy: -105.068 bonds (distance) P-C4' energy: -105.090 flat angles C4'-P-C4' energy: -145.300 flat angles P-C4'-P energy: -72.735 tors. eta vs tors. theta energy: -204.474 Dist. restrs. and SS energy: 10.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -2149.491410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.491410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.651895 (E_RNA) where: Base-Base interactions energy: -1600.671 where: short stacking energy: -635.614 Base-Backbone interact. energy: -1.699 local terms energy: -551.281961 where: bonds (distance) C4'-P energy: -96.674 bonds (distance) P-C4' energy: -91.385 flat angles C4'-P-C4' energy: -111.264 flat angles P-C4'-P energy: -74.030 tors. eta vs tors. theta energy: -177.929 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -2824.653354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.653354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.940350 (E_RNA) where: Base-Base interactions energy: -2003.909 where: short stacking energy: -831.380 Base-Backbone interact. energy: -1.914 local terms energy: -826.117489 where: bonds (distance) C4'-P energy: -145.302 bonds (distance) P-C4' energy: -147.143 flat angles C4'-P-C4' energy: -164.738 flat angles P-C4'-P energy: -130.612 tors. eta vs tors. theta energy: -238.323 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: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -2696.361619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.361619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.661377 (E_RNA) where: Base-Base interactions energy: -1911.900 where: short stacking energy: -790.825 Base-Backbone interact. energy: -4.067 local terms energy: -783.694616 where: bonds (distance) C4'-P energy: -134.216 bonds (distance) P-C4' energy: -132.770 flat angles C4'-P-C4' energy: -161.841 flat angles P-C4'-P energy: -110.762 tors. eta vs tors. theta energy: -244.106 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -2643.037222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.037222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.941730 (E_RNA) where: Base-Base interactions energy: -1891.041 where: short stacking energy: -788.625 Base-Backbone interact. energy: -4.974 local terms energy: -751.926348 where: bonds (distance) C4'-P energy: -127.471 bonds (distance) P-C4' energy: -132.197 flat angles C4'-P-C4' energy: -163.458 flat angles P-C4'-P energy: -111.162 tors. eta vs tors. theta energy: -217.638 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -2626.383876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.383876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.205202 (E_RNA) where: Base-Base interactions energy: -1882.484 where: short stacking energy: -783.749 Base-Backbone interact. energy: -4.420 local terms energy: -743.301840 where: bonds (distance) C4'-P energy: -123.167 bonds (distance) P-C4' energy: -132.178 flat angles C4'-P-C4' energy: -154.056 flat angles P-C4'-P energy: -110.269 tors. eta vs tors. theta energy: -223.631 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -2535.203503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.203503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.100435 (E_RNA) where: Base-Base interactions energy: -1825.271 where: short stacking energy: -756.849 Base-Backbone interact. energy: -1.528 local terms energy: -711.301139 where: bonds (distance) C4'-P energy: -118.093 bonds (distance) P-C4' energy: -125.003 flat angles C4'-P-C4' energy: -154.101 flat angles P-C4'-P energy: -89.151 tors. eta vs tors. theta energy: -224.953 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -2492.568230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.568230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.261539 (E_RNA) where: Base-Base interactions energy: -1770.716 where: short stacking energy: -748.726 Base-Backbone interact. energy: 1.560 local terms energy: -728.105946 where: bonds (distance) C4'-P energy: -121.357 bonds (distance) P-C4' energy: -126.293 flat angles C4'-P-C4' energy: -159.596 flat angles P-C4'-P energy: -98.979 tors. eta vs tors. theta energy: -221.880 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: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -2400.253540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.253540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.759087 (E_RNA) where: Base-Base interactions energy: -1728.714 where: short stacking energy: -699.103 Base-Backbone interact. energy: -4.143 local terms energy: -670.901354 where: bonds (distance) C4'-P energy: -117.529 bonds (distance) P-C4' energy: -105.234 flat angles C4'-P-C4' energy: -151.484 flat angles P-C4'-P energy: -90.022 tors. eta vs tors. theta energy: -206.633 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -2275.333041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.333041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.490492 (E_RNA) where: Base-Base interactions energy: -1637.062 where: short stacking energy: -669.716 Base-Backbone interact. energy: -1.800 local terms energy: -643.628334 where: bonds (distance) C4'-P energy: -96.703 bonds (distance) P-C4' energy: -123.005 flat angles C4'-P-C4' energy: -130.373 flat angles P-C4'-P energy: -99.690 tors. eta vs tors. theta energy: -193.858 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -2179.674228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.674228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.844994 (E_RNA) where: Base-Base interactions energy: -1597.111 where: short stacking energy: -649.471 Base-Backbone interact. energy: -0.444 local terms energy: -590.290009 where: bonds (distance) C4'-P energy: -96.770 bonds (distance) P-C4' energy: -107.934 flat angles C4'-P-C4' energy: -133.841 flat angles P-C4'-P energy: -69.136 tors. eta vs tors. theta energy: -182.609 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -2168.843294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.843294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.143577 (E_RNA) where: Base-Base interactions energy: -1563.800 where: short stacking energy: -639.317 Base-Backbone interact. energy: -1.636 local terms energy: -609.707552 where: bonds (distance) C4'-P energy: -106.379 bonds (distance) P-C4' energy: -110.736 flat angles C4'-P-C4' energy: -126.669 flat angles P-C4'-P energy: -88.586 tors. eta vs tors. theta energy: -177.337 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -2798.749410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.749410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.736875 (E_RNA) where: Base-Base interactions energy: -2030.495 where: short stacking energy: -846.867 Base-Backbone interact. energy: -0.010 local terms energy: -778.232082 where: bonds (distance) C4'-P energy: -138.737 bonds (distance) P-C4' energy: -138.271 flat angles C4'-P-C4' energy: -165.134 flat angles P-C4'-P energy: -103.409 tors. eta vs tors. theta energy: -232.681 Dist. restrs. and SS energy: 9.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -2712.339301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.339301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.851306 (E_RNA) where: Base-Base interactions energy: -1926.896 where: short stacking energy: -805.780 Base-Backbone interact. energy: -3.511 local terms energy: -784.443980 where: bonds (distance) C4'-P energy: -155.428 bonds (distance) P-C4' energy: -130.199 flat angles C4'-P-C4' energy: -156.431 flat angles P-C4'-P energy: -105.964 tors. eta vs tors. theta energy: -236.422 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -2667.251512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.251512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.915778 (E_RNA) where: Base-Base interactions energy: -1917.723 where: short stacking energy: -794.277 Base-Backbone interact. energy: -3.377 local terms energy: -751.816078 where: bonds (distance) C4'-P energy: -134.798 bonds (distance) P-C4' energy: -124.038 flat angles C4'-P-C4' energy: -156.914 flat angles P-C4'-P energy: -113.414 tors. eta vs tors. theta energy: -222.651 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -2638.848914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.848914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.002226 (E_RNA) where: Base-Base interactions energy: -1909.208 where: short stacking energy: -785.333 Base-Backbone interact. energy: -1.164 local terms energy: -731.630740 where: bonds (distance) C4'-P energy: -128.697 bonds (distance) P-C4' energy: -135.776 flat angles C4'-P-C4' energy: -150.654 flat angles P-C4'-P energy: -91.364 tors. eta vs tors. theta energy: -225.139 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -2552.579582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.579582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.806217 (E_RNA) where: Base-Base interactions energy: -1832.861 where: short stacking energy: -771.690 Base-Backbone interact. energy: -0.778 local terms energy: -723.167455 where: bonds (distance) C4'-P energy: -125.925 bonds (distance) P-C4' energy: -124.954 flat angles C4'-P-C4' energy: -152.324 flat angles P-C4'-P energy: -95.135 tors. eta vs tors. theta energy: -224.829 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -2474.954676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.954676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.846393 (E_RNA) where: Base-Base interactions energy: -1783.774 where: short stacking energy: -738.224 Base-Backbone interact. energy: 1.181 local terms energy: -694.253029 where: bonds (distance) C4'-P energy: -105.687 bonds (distance) P-C4' energy: -121.357 flat angles C4'-P-C4' energy: -152.534 flat angles P-C4'-P energy: -95.434 tors. eta vs tors. theta energy: -219.241 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -2338.130400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.130400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.539291 (E_RNA) where: Base-Base interactions energy: -1642.933 where: short stacking energy: -679.667 Base-Backbone interact. energy: -3.569 local terms energy: -705.038045 where: bonds (distance) C4'-P energy: -137.359 bonds (distance) P-C4' energy: -117.874 flat angles C4'-P-C4' energy: -149.480 flat angles P-C4'-P energy: -91.626 tors. eta vs tors. theta energy: -208.699 Dist. restrs. and SS energy: 13.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -2362.225843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.225843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.562860 (E_RNA) where: Base-Base interactions energy: -1690.427 where: short stacking energy: -682.324 Base-Backbone interact. energy: 1.991 local terms energy: -680.126156 where: bonds (distance) C4'-P energy: -123.152 bonds (distance) P-C4' energy: -121.506 flat angles C4'-P-C4' energy: -157.101 flat angles P-C4'-P energy: -77.912 tors. eta vs tors. theta energy: -200.455 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -2212.684172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.684172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.798639 (E_RNA) where: Base-Base interactions energy: -1605.113 where: short stacking energy: -657.542 Base-Backbone interact. energy: -1.869 local terms energy: -613.816178 where: bonds (distance) C4'-P energy: -103.728 bonds (distance) P-C4' energy: -109.393 flat angles C4'-P-C4' energy: -133.510 flat angles P-C4'-P energy: -76.636 tors. eta vs tors. theta energy: -190.548 Dist. restrs. and SS energy: 8.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -2155.276717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.276717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.704489 (E_RNA) where: Base-Base interactions energy: -1583.507 where: short stacking energy: -658.456 Base-Backbone interact. energy: -1.678 local terms energy: -574.520073 where: bonds (distance) C4'-P energy: -101.213 bonds (distance) P-C4' energy: -102.862 flat angles C4'-P-C4' energy: -116.854 flat angles P-C4'-P energy: -81.249 tors. eta vs tors. theta energy: -172.342 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2797.198668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.198668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.933522 (E_RNA) where: Base-Base interactions energy: -2010.561 where: short stacking energy: -833.937 Base-Backbone interact. energy: -4.323 local terms energy: -790.049165 where: bonds (distance) C4'-P energy: -140.766 bonds (distance) P-C4' energy: -144.424 flat angles C4'-P-C4' energy: -162.705 flat angles P-C4'-P energy: -108.481 tors. eta vs tors. theta energy: -233.673 Dist. restrs. and SS energy: 7.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -2716.873484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.873484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.000032 (E_RNA) where: Base-Base interactions energy: -1928.717 where: short stacking energy: -803.499 Base-Backbone interact. energy: -2.588 local terms energy: -789.695402 where: bonds (distance) C4'-P energy: -122.888 bonds (distance) P-C4' energy: -140.388 flat angles C4'-P-C4' energy: -170.577 flat angles P-C4'-P energy: -121.620 tors. eta vs tors. theta energy: -234.222 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: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -2668.219145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.219145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.046093 (E_RNA) where: Base-Base interactions energy: -1920.727 where: short stacking energy: -795.034 Base-Backbone interact. energy: -3.487 local terms energy: -748.832457 where: bonds (distance) C4'-P energy: -122.936 bonds (distance) P-C4' energy: -127.510 flat angles C4'-P-C4' energy: -160.233 flat angles P-C4'-P energy: -109.591 tors. eta vs tors. theta energy: -228.563 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2592.714193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.714193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.491234 (E_RNA) where: Base-Base interactions energy: -1843.569 where: short stacking energy: -760.290 Base-Backbone interact. energy: 0.350 local terms energy: -753.272761 where: bonds (distance) C4'-P energy: -132.605 bonds (distance) P-C4' energy: -139.164 flat angles C4'-P-C4' energy: -151.445 flat angles P-C4'-P energy: -107.631 tors. eta vs tors. theta energy: -222.427 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -2550.982922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.982922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.310361 (E_RNA) where: Base-Base interactions energy: -1808.048 where: short stacking energy: -780.164 Base-Backbone interact. energy: -2.064 local terms energy: -745.198335 where: bonds (distance) C4'-P energy: -121.022 bonds (distance) P-C4' energy: -125.622 flat angles C4'-P-C4' energy: -167.446 flat angles P-C4'-P energy: -100.279 tors. eta vs tors. theta energy: -230.830 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -2421.247402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.247402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.181894 (E_RNA) where: Base-Base interactions energy: -1718.147 where: short stacking energy: -711.372 Base-Backbone interact. energy: -0.247 local terms energy: -709.787964 where: bonds (distance) C4'-P energy: -128.807 bonds (distance) P-C4' energy: -122.639 flat angles C4'-P-C4' energy: -147.625 flat angles P-C4'-P energy: -102.225 tors. eta vs tors. theta energy: -208.491 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -2404.320233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.320233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.628837 (E_RNA) where: Base-Base interactions energy: -1745.941 where: short stacking energy: -692.784 Base-Backbone interact. energy: -2.406 local terms energy: -660.281254 where: bonds (distance) C4'-P energy: -102.366 bonds (distance) P-C4' energy: -115.619 flat angles C4'-P-C4' energy: -144.160 flat angles P-C4'-P energy: -92.992 tors. eta vs tors. theta energy: -205.144 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -2315.396997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.396997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.334732 (E_RNA) where: Base-Base interactions energy: -1654.786 where: short stacking energy: -673.995 Base-Backbone interact. energy: -3.667 local terms energy: -662.882663 where: bonds (distance) C4'-P energy: -134.028 bonds (distance) P-C4' energy: -127.825 flat angles C4'-P-C4' energy: -134.020 flat angles P-C4'-P energy: -66.184 tors. eta vs tors. theta energy: -200.826 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -2203.968032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.968032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.377706 (E_RNA) where: Base-Base interactions energy: -1566.926 where: short stacking energy: -647.339 Base-Backbone interact. energy: -1.912 local terms energy: -645.539161 where: bonds (distance) C4'-P energy: -97.946 bonds (distance) P-C4' energy: -125.668 flat angles C4'-P-C4' energy: -136.413 flat angles P-C4'-P energy: -89.032 tors. eta vs tors. theta energy: -196.481 Dist. restrs. and SS energy: 10.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -2152.200738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.200738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.367835 (E_RNA) where: Base-Base interactions energy: -1588.059 where: short stacking energy: -633.211 Base-Backbone interact. energy: -3.043 local terms energy: -567.266440 where: bonds (distance) C4'-P energy: -98.475 bonds (distance) P-C4' energy: -82.770 flat angles C4'-P-C4' energy: -116.434 flat angles P-C4'-P energy: -92.369 tors. eta vs tors. theta energy: -177.218 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -2787.714823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.714823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.072358 (E_RNA) where: Base-Base interactions energy: -1968.092 where: short stacking energy: -834.097 Base-Backbone interact. energy: -2.733 local terms energy: -824.247279 where: bonds (distance) C4'-P energy: -144.474 bonds (distance) P-C4' energy: -146.983 flat angles C4'-P-C4' energy: -177.978 flat angles P-C4'-P energy: -104.911 tors. eta vs tors. theta energy: -249.902 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -2697.232040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.232040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.488134 (E_RNA) where: Base-Base interactions energy: -1889.430 where: short stacking energy: -785.164 Base-Backbone interact. energy: -0.244 local terms energy: -811.814161 where: bonds (distance) C4'-P energy: -140.003 bonds (distance) P-C4' energy: -143.126 flat angles C4'-P-C4' energy: -167.688 flat angles P-C4'-P energy: -126.754 tors. eta vs tors. theta energy: -234.242 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: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -2663.593926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.593926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.359218 (E_RNA) where: Base-Base interactions energy: -1907.362 where: short stacking energy: -783.863 Base-Backbone interact. energy: 0.892 local terms energy: -759.889398 where: bonds (distance) C4'-P energy: -128.593 bonds (distance) P-C4' energy: -143.228 flat angles C4'-P-C4' energy: -166.555 flat angles P-C4'-P energy: -103.562 tors. eta vs tors. theta energy: -217.951 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2615.176141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.176141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.382547 (E_RNA) where: Base-Base interactions energy: -1871.317 where: short stacking energy: -767.702 Base-Backbone interact. energy: -2.433 local terms energy: -744.631975 where: bonds (distance) C4'-P energy: -117.262 bonds (distance) P-C4' energy: -133.947 flat angles C4'-P-C4' energy: -159.347 flat angles P-C4'-P energy: -113.119 tors. eta vs tors. theta energy: -220.957 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -2572.407081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.407081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.440754 (E_RNA) where: Base-Base interactions energy: -1827.463 where: short stacking energy: -756.647 Base-Backbone interact. energy: -2.607 local terms energy: -744.370596 where: bonds (distance) C4'-P energy: -113.712 bonds (distance) P-C4' energy: -133.777 flat angles C4'-P-C4' energy: -149.612 flat angles P-C4'-P energy: -111.982 tors. eta vs tors. theta energy: -235.288 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -2399.014223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.014223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.008703 (E_RNA) where: Base-Base interactions energy: -1705.245 where: short stacking energy: -713.692 Base-Backbone interact. energy: -6.377 local terms energy: -693.386633 where: bonds (distance) C4'-P energy: -117.861 bonds (distance) P-C4' energy: -122.049 flat angles C4'-P-C4' energy: -142.715 flat angles P-C4'-P energy: -105.406 tors. eta vs tors. theta energy: -205.357 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -2438.996177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.996177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.042561 (E_RNA) where: Base-Base interactions energy: -1745.030 where: short stacking energy: -720.446 Base-Backbone interact. energy: -1.226 local terms energy: -696.787081 where: bonds (distance) C4'-P energy: -128.312 bonds (distance) P-C4' energy: -117.186 flat angles C4'-P-C4' energy: -151.603 flat angles P-C4'-P energy: -83.847 tors. eta vs tors. theta energy: -215.839 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -2361.062629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.062629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.439962 (E_RNA) where: Base-Base interactions energy: -1706.960 where: short stacking energy: -696.989 Base-Backbone interact. energy: -3.416 local terms energy: -659.064049 where: bonds (distance) C4'-P energy: -127.378 bonds (distance) P-C4' energy: -105.145 flat angles C4'-P-C4' energy: -141.052 flat angles P-C4'-P energy: -63.884 tors. eta vs tors. theta energy: -221.605 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: 9, replica: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -2246.533534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.533534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.349703 (E_RNA) where: Base-Base interactions energy: -1587.062 where: short stacking energy: -647.428 Base-Backbone interact. energy: -0.900 local terms energy: -665.387472 where: bonds (distance) C4'-P energy: -115.307 bonds (distance) P-C4' energy: -144.436 flat angles C4'-P-C4' energy: -134.050 flat angles P-C4'-P energy: -88.986 tors. eta vs tors. theta energy: -182.608 Dist. restrs. and SS energy: 6.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -2151.339607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.339607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.157024 (E_RNA) where: Base-Base interactions energy: -1573.157 where: short stacking energy: -639.675 Base-Backbone interact. energy: -1.888 local terms energy: -585.112179 where: bonds (distance) C4'-P energy: -113.104 bonds (distance) P-C4' energy: -91.321 flat angles C4'-P-C4' energy: -111.033 flat angles P-C4'-P energy: -94.431 tors. eta vs tors. theta energy: -175.224 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: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -2786.100765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.100765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.118761 (E_RNA) where: Base-Base interactions energy: -1956.035 where: short stacking energy: -821.809 Base-Backbone interact. energy: -3.271 local terms energy: -833.812844 where: bonds (distance) C4'-P energy: -150.931 bonds (distance) P-C4' energy: -146.211 flat angles C4'-P-C4' energy: -179.579 flat angles P-C4'-P energy: -118.047 tors. eta vs tors. theta energy: -239.045 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -2742.049046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.049046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.744427 (E_RNA) where: Base-Base interactions energy: -1939.581 where: short stacking energy: -804.215 Base-Backbone interact. energy: -2.130 local terms energy: -805.033418 where: bonds (distance) C4'-P energy: -142.177 bonds (distance) P-C4' energy: -144.505 flat angles C4'-P-C4' energy: -163.762 flat angles P-C4'-P energy: -122.929 tors. eta vs tors. theta energy: -231.659 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -2643.334621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.334621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.503450 (E_RNA) where: Base-Base interactions energy: -1901.870 where: short stacking energy: -767.906 Base-Backbone interact. energy: -0.057 local terms energy: -745.576785 where: bonds (distance) C4'-P energy: -122.836 bonds (distance) P-C4' energy: -140.776 flat angles C4'-P-C4' energy: -148.307 flat angles P-C4'-P energy: -102.071 tors. eta vs tors. theta energy: -231.587 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -2621.285505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.285505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.586512 (E_RNA) where: Base-Base interactions energy: -1848.610 where: short stacking energy: -796.386 Base-Backbone interact. energy: -1.544 local terms energy: -775.431719 where: bonds (distance) C4'-P energy: -144.947 bonds (distance) P-C4' energy: -139.831 flat angles C4'-P-C4' energy: -152.551 flat angles P-C4'-P energy: -114.433 tors. eta vs tors. theta energy: -223.669 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -2545.064200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.064200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.733975 (E_RNA) where: Base-Base interactions energy: -1855.139 where: short stacking energy: -761.724 Base-Backbone interact. energy: -1.389 local terms energy: -692.206270 where: bonds (distance) C4'-P energy: -127.732 bonds (distance) P-C4' energy: -110.974 flat angles C4'-P-C4' energy: -142.276 flat angles P-C4'-P energy: -89.148 tors. eta vs tors. theta energy: -222.076 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -2494.831058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.831058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.272621 (E_RNA) where: Base-Base interactions energy: -1788.613 where: short stacking energy: -763.273 Base-Backbone interact. energy: -2.403 local terms energy: -707.256835 where: bonds (distance) C4'-P energy: -121.335 bonds (distance) P-C4' energy: -115.432 flat angles C4'-P-C4' energy: -147.440 flat angles P-C4'-P energy: -94.082 tors. eta vs tors. theta energy: -228.969 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -2359.153755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.153755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.184846 (E_RNA) where: Base-Base interactions energy: -1707.779 where: short stacking energy: -720.508 Base-Backbone interact. energy: -1.881 local terms energy: -661.524456 where: bonds (distance) C4'-P energy: -109.440 bonds (distance) P-C4' energy: -114.151 flat angles C4'-P-C4' energy: -148.621 flat angles P-C4'-P energy: -85.386 tors. eta vs tors. theta energy: -203.926 Dist. restrs. and SS energy: 12.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -2340.375934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.375934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.348566 (E_RNA) where: Base-Base interactions energy: -1677.495 where: short stacking energy: -698.344 Base-Backbone interact. energy: -1.702 local terms energy: -668.150710 where: bonds (distance) C4'-P energy: -115.169 bonds (distance) P-C4' energy: -111.091 flat angles C4'-P-C4' energy: -137.795 flat angles P-C4'-P energy: -91.450 tors. eta vs tors. theta energy: -212.646 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: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -2218.553488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.553488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.550612 (E_RNA) where: Base-Base interactions energy: -1569.427 where: short stacking energy: -649.406 Base-Backbone interact. energy: 2.644 local terms energy: -657.767501 where: bonds (distance) C4'-P energy: -102.620 bonds (distance) P-C4' energy: -125.361 flat angles C4'-P-C4' energy: -136.355 flat angles P-C4'-P energy: -103.787 tors. eta vs tors. theta energy: -189.645 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -2181.154179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.154179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.705674 (E_RNA) where: Base-Base interactions energy: -1597.810 where: short stacking energy: -642.204 Base-Backbone interact. energy: 0.484 local terms energy: -591.380457 where: bonds (distance) C4'-P energy: -106.993 bonds (distance) P-C4' energy: -103.765 flat angles C4'-P-C4' energy: -121.372 flat angles P-C4'-P energy: -78.212 tors. eta vs tors. theta energy: -181.038 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) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 92195613 moves confirmed later: 98846774 all moves confirmed: 191042387 percent of confirmed moves: 23.880298 current total energy: -2736.746285 recalc. total energy: -2736.746285 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 93310363 moves confirmed later: 100181136 all moves confirmed: 193491499 percent of confirmed moves: 24.186437 current total energy: -2594.758069 recalc. total energy: -2594.758069 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 97488922 moves confirmed later: 105394034 all moves confirmed: 202882956 percent of confirmed moves: 25.360370 current total energy: -2552.671847 recalc. total energy: -2552.671847 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 99777663 moves confirmed later: 108832938 all moves confirmed: 208610601 percent of confirmed moves: 26.076325 current total energy: -2539.040325 recalc. total energy: -2539.040325 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 100345005 moves confirmed later: 109623981 all moves confirmed: 209968986 percent of confirmed moves: 26.246123 current total energy: -2426.494280 recalc. total energy: -2426.494280 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 97628544 moves confirmed later: 106009066 all moves confirmed: 203637610 percent of confirmed moves: 25.454701 current total energy: -2409.069787 recalc. total energy: -2409.069787 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 115866094 moves confirmed later: 128402314 all moves confirmed: 244268408 percent of confirmed moves: 30.533551 current total energy: -2226.510070 recalc. total energy: -2226.510070 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 99859829 moves confirmed later: 108529367 all moves confirmed: 208389196 percent of confirmed moves: 26.048649 current total energy: -2173.060647 recalc. total energy: -2173.060647 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 95300460 moves confirmed later: 102794340 all moves confirmed: 198094800 percent of confirmed moves: 24.761850 current total energy: -2049.261563 recalc. total energy: -2049.261563 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 113971504 moves confirmed later: 126461799 all moves confirmed: 240433303 percent of confirmed moves: 30.054163 current total energy: -2072.670849 recalc. total energy: -2072.670849 out arg RESULTS//1/ReRNA11-292dde9e_01 Time of doing 8000000 iterations: 49128.845 seconds